CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191596_s0 (105378)

Formula C₅₀H₈₄O₁₉

MW 989.2

InChIKey PXHNTRFQGHWVGX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 153

Number_Heavy_Atoms 69

Number_Rings 7

Number_Bonds 159

Rotat_Bonds 26

Unbranched_Chain 3

Chiral_Centers 25

ONatoms 19

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP 2.55

logP 0.544

PSA 304.21

MR 246.765

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -864.03379

PM7_Total_Energy_ev -12886.49859

PM7_Electronic_Energy_ev -189238.09107

PM7_Dipole_Debye 7.19615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.447

PM7_LUMO_Energy_ev 0.752

PM7_COSMO_Area_square_ang 849.41

PM7_COSMO_Volue_cubic_ang 1210.58

PM7_Electron_Affinity_ev -0.752

PM7_Ionization_Energy_ev 9.447

PM7_Energy_Gap_ev 10.199

PM7_Global_Hardness_ev 5.0995

PM7_Global_Softness_ev 0.19609765663300324

PM7_Chemical_Potential_ev -4.3475

PM7_Electronigativity_ev 4.3475

PM7_Back_Donation_Energy_ev -1.274875

PM7_Electrophilicity_ev 1.8531970046082948

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},5~{S},8~{R},9~{S},10~{S},12~{R},13~{S},14~{R},17~{S})-17-[(1~{S})-1,5-dimethyl-1-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hex-4-enyl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate

SMILES C(=C(C)C)CCC(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC(=O)C)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)(C)OC7C(C(C(C(O7)CO)O)O)O

Canonical_SMILES OC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)O)COC(=O)C)O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C50H84O19/c1-23(2)11-10-15-50(9,69-44-41(62)38(59)35(56)28(21-52)65-44)25-12-17-49(8)33(25)26(54)19-31-47(6)16-14-32(46(4,5)30(47)13-18-48(31,49)7)67-45-42(39(60)36(57)29(66-45)22-63-24(3)53)68-43-40(61)37(58)34(55)27(20-51)64-43/h11,25-45,51-52,54-62H,10,12-22H2,1-9H3

InChI_3D 1S/C50H84O19/c1-23(2)11-10-15-50(9,69-44-41(62)38(59)35(56)28(21-52)65-44)25-12-17-49(8)33(25)26(54)19-31-47(6)16-14-32(46(4,5)30(47)13-18-48(31,49)7)67-45-42(39(60)36(57)29(66-45)22-63-24(3)53)68-43-40(61)37(58)34(55)27(20-51)64-43/h11,25-45,51-52,54-62H,10,12-22H2,1-9H3/t25-,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,47+,48+,49+,50-/m0/s1

AuxInfo 1/0/N:36,37,38,42,43,39,40,41,44,45,1,5,4,6,49,9,8,7,10,46,47,48,2,3,14,16,26,27,28,11,12,15,13,20,21,22,17,18,19,23,24,25,29,30,31,35,32,33,34,50,64,65,51,55,59,60,61,56,57,58,62,63,66,52,53,54,67,68,69/E:(1,2)(4,5)/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s4;s5;s6;;s4;s10;;s5s13;s6;s10s13;;;;s17;s18;s19;s17;s18;s19;s20;s21;s22;s23;s24;s25;s9s11s12;s7s12;s8s13s33;s11s15;s2;s2;s3;s32;s33;s34;s35;s35;;s1;s26;s27;s28;s45;s14s44s49;d3;s26s29;s27s30;s28s31;s16;s17;s18;s19;s20;s21;s22;s23;s24;s46;s47;s3s48;s15s31;s25s29;s30s50;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;/rC:2.4899,-9.7348,0;1.5044,-9.9045,0;5.228,7.1301,0;5.9031,-1.2602,0;5.0096,-5.7842,0;3.3072,.2578,0;5.8986,-2.2652,0;5.8867,-5.2832,0;3.2954,-.7477,0;3.2766,-2.7479,0;5.0407,-.7541,0;4.1541,-2.2533,0;4.1448,-4.27,0;4.1324,-5.2779,0;4.1811,.7554,0;3.2728,-3.76,0;;7.6102,-8.7385,0;1.5648,4.3794,0;-.8675,.4975,0;7.1127,-9.6059,0;2.4309,4.8794,0;.8675,.4975,0;7.1128,-7.8709,0;1.5589,3.3794,0;-.8675,1.5027,0;6.1075,-9.6059,0;3.2999,4.3742,0;.8675,1.5027,0;6.1076,-7.8709,0;2.428,2.8742,0;4.1662,-1.2506,0;5.026,-2.7634,0;5.0218,-3.769,0;5.043,.2475,0;1.1586,-10.8428,0;.8647,-9.1359,0;5.8701,6.3634,0;5.0274,-1.7589,0;4.1575,-3.2591,0;5.9889,-3.5145,0;6.7651,-.0641,0;5.6525,1.888,0;2.589,-6.5741,0;2.8357,-8.7965,0;-1.4725,3.1448,0;5.1691,-9.9515,0;3.9001,6.018,0;3.1815,-7.8582,0;3.5273,-6.9199,0;5.571,8.0694,0;0,2.0104,0;5.5998,-8.7383,0;3.3029,3.369,0;1.5508,-3.4485,0;1.1236,-1.3417,0;8.952,-7.615,0;-.1598,4.0823,0;-1.4629,-1.1481,0;8.7582,-10.2014,0;1.3074,6.2211,0;1.2077,-.4429,0;6.9402,-6.886,0;-1.8182,4.0831,0;5.5147,-10.8899,0;4.2431,6.9574,0;3.0654,2.1037,0;1.2132,2.441,0;4.4656,-7.2657,0;2.8097,-10.1191,0;6.395,-1.3497,0;6.077,-.7915,0;4.6877,-6.1668,0;5.3299,-6.1682,0;3.1399,.729,0;2.814,.1758,0;6.0674,-2.7359,0;6.3914,-2.1806,0;6.1347,-5.7174,0;6.3209,-5.0352,0;2.8036,-.657,0;3.1225,-1.2169,0;3.1094,-2.2767,0;2.7837,-2.8318,0;4.6089,-.502,0;3.724,-1.9985,0;4.5757,-4.5236,0;3.6407,-5.187,0;4.5055,1.1359,0;3.0995,-4.2289,0;-.321,-.3833,0;7.9935,-9.0595,0;1.3947,4.8496,0;-1.36,.5838,0;7.0263,-10.0984,0;2.753,5.2617,0;1.36,.5838,0;7.583,-7.7009,0;1.067,3.4686,0;-1.3597,1.4149,0;6.1952,-10.0981,0;3.7924,4.2878,0;1.3597,1.4149,0;6.1955,-7.3786,0;2.1047,2.4928,0;1.6277,-11.0157,0;.6894,-10.6699,0;.9857,-11.312,0;.4804,-9.4557,0;1.249,-8.816,0;.5448,-8.7516,0;6.2534,6.6844,0;5.4867,6.0424,0;6.1911,5.98,0;5.2815,-1.3283,0;4.7732,-2.1895,0;5.458,-2.013,0;4.4053,-3.6933,0;3.9097,-2.8248,0;3.7233,-3.5069,0;6.1161,-3.998,0;5.8616,-3.0309,0;6.4724,-3.3872,0;6.8541,.4279,0;6.676,-.5561,0;7.2571,-.1532,0;6.1212,1.7138,0;5.1838,2.0621,0;5.8267,2.3567,0;2.7619,-6.1049,0;2.4161,-7.0433,0;2.1198,-6.4012,0;3.3048,-8.9694,0;2.3665,-8.6236,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.6999,-10.1243,0;4.9963,-9.4823,0;3.4304,6.1895,0;4.3698,5.8466,0;3.6506,-8.0311,0;2.7123,-7.6853,0;1.2277,-3.8302,0;.9521,-1.8113,0;9.4217,-7.7865,0;-.4797,4.4666,0;-1.9551,-1.2359,0;8.846,-10.6937,0;1.4789,6.6908,0;1.6999,-.5306,0;7.3236,-6.565,0;-2.311,4.168,0;5.1948,-11.2741,0;

Duplicates ChEBI191596_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191596_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191596_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191596_s0.sdf

Formula	C₅₀H₈₄O₁₉
MW	989.2
InChIKey	PXHNTRFQGHWVGX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	153
Number_Heavy_Atoms	69
Number_Rings	7
Number_Bonds	159
Rotat_Bonds	26
Unbranched_Chain	3
Chiral_Centers	25
ONatoms	19
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	2.55
logP	0.544
PSA	304.21
MR	246.765
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-864.03379
PM7_Total_Energy_ev	-12886.49859
PM7_Electronic_Energy_ev	-189238.09107
PM7_Dipole_Debye	7.19615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.447
PM7_LUMO_Energy_ev	0.752
PM7_COSMO_Area_square_ang	849.41
PM7_COSMO_Volue_cubic_ang	1210.58
PM7_Electron_Affinity_ev	-0.752
PM7_Ionization_Energy_ev	9.447
PM7_Energy_Gap_ev	10.199
PM7_Global_Hardness_ev	5.0995
PM7_Global_Softness_ev	0.19609765663300324
PM7_Chemical_Potential_ev	-4.3475
PM7_Electronigativity_ev	4.3475
PM7_Back_Donation_Energy_ev	-1.274875
PM7_Electrophilicity_ev	1.8531970046082948
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},5~{S},8~{R},9~{S},10~{S},12~{R},13~{S},14~{R},17~{S})-17-[(1~{S})-1,5-dimethyl-1-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hex-4-enyl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate
SMILES	C(=C(C)C)CCC(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC(=O)C)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)(C)OC7C(C(C(C(O7)CO)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](O[C@@H]2[C@H](O[C@H]([C@@H]([C@@H]2O)O)COC(=O)C)O[C@@H]2CC[C@@]3([C@@H](C2(C)C)CC[C@@]2([C@H]3C[C@@H](O)[C@@H]3[C@@]2(C)CC[C@@H]3[C@@](O[C@H]2O[C@@H](CO)[C@@H]([C@@H]([C@@H]2O)O)O)(CCC=C(C)C)C)C)C)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C50H84O19/c1-23(2)11-10-15-50(9,69-44-41(62)38(59)35(56)28(21-52)65-44)25-12-17-49(8)33(25)26(54)19-31-47(6)16-14-32(46(4,5)30(47)13-18-48(31,49)7)67-45-42(39(60)36(57)29(66-45)22-63-24(3)53)68-43-40(61)37(58)34(55)27(20-51)64-43/h11,25-45,51-52,54-62H,10,12-22H2,1-9H3
InChI_3D	1S/C50H84O19/c1-23(2)11-10-15-50(9,69-44-41(62)38(59)35(56)28(21-52)65-44)25-12-17-49(8)33(25)26(54)19-31-47(6)16-14-32(46(4,5)30(47)13-18-48(31,49)7)67-45-42(39(60)36(57)29(66-45)22-63-24(3)53)68-43-40(61)37(58)34(55)27(20-51)64-43/h11,25-45,51-52,54-62H,10,12-22H2,1-9H3/t25-,26+,27-,28-,29-,30+,31-,32+,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,47+,48+,49+,50-/m0/s1
AuxInfo	1/0/N:36,37,38,42,43,39,40,41,44,45,1,5,4,6,49,9,8,7,10,46,47,48,2,3,14,16,26,27,28,11,12,15,13,20,21,22,17,18,19,23,24,25,29,30,31,35,32,33,34,50,64,65,51,55,59,60,61,56,57,58,62,63,66,52,53,54,67,68,69/E:(1,2)(4,5)/rA:153cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s4;s5;s6;;s4;s10;;s5s13;s6;s10s13;;;;s17;s18;s19;s17;s18;s19;s20;s21;s22;s23;s24;s25;s9s11s12;s7s12;s8s13s33;s11s15;s2;s2;s3;s32;s33;s34;s35;s35;;s1;s26;s27;s28;s45;s14s44s49;d3;s26s29;s27s30;s28s31;s16;s17;s18;s19;s20;s21;s22;s23;s24;s46;s47;s3s48;s15s31;s25s29;s30s50;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;/rC:2.4899,-9.7348,0;1.5044,-9.9045,0;5.228,7.1301,0;5.9031,-1.2602,0;5.0096,-5.7842,0;3.3072,.2578,0;5.8986,-2.2652,0;5.8867,-5.2832,0;3.2954,-.7477,0;3.2766,-2.7479,0;5.0407,-.7541,0;4.1541,-2.2533,0;4.1448,-4.27,0;4.1324,-5.2779,0;4.1811,.7554,0;3.2728,-3.76,0;;7.6102,-8.7385,0;1.5648,4.3794,0;-.8675,.4975,0;7.1127,-9.6059,0;2.4309,4.8794,0;.8675,.4975,0;7.1128,-7.8709,0;1.5589,3.3794,0;-.8675,1.5027,0;6.1075,-9.6059,0;3.2999,4.3742,0;.8675,1.5027,0;6.1076,-7.8709,0;2.428,2.8742,0;4.1662,-1.2506,0;5.026,-2.7634,0;5.0218,-3.769,0;5.043,.2475,0;1.1586,-10.8428,0;.8647,-9.1359,0;5.8701,6.3634,0;5.0274,-1.7589,0;4.1575,-3.2591,0;5.9889,-3.5145,0;6.7651,-.0641,0;5.6525,1.888,0;2.589,-6.5741,0;2.8357,-8.7965,0;-1.4725,3.1448,0;5.1691,-9.9515,0;3.9001,6.018,0;3.1815,-7.8582,0;3.5273,-6.9199,0;5.571,8.0694,0;0,2.0104,0;5.5998,-8.7383,0;3.3029,3.369,0;1.5508,-3.4485,0;1.1236,-1.3417,0;8.952,-7.615,0;-.1598,4.0823,0;-1.4629,-1.1481,0;8.7582,-10.2014,0;1.3074,6.2211,0;1.2077,-.4429,0;6.9402,-6.886,0;-1.8182,4.0831,0;5.5147,-10.8899,0;4.2431,6.9574,0;3.0654,2.1037,0;1.2132,2.441,0;4.4656,-7.2657,0;2.8097,-10.1191,0;6.395,-1.3497,0;6.077,-.7915,0;4.6877,-6.1668,0;5.3299,-6.1682,0;3.1399,.729,0;2.814,.1758,0;6.0674,-2.7359,0;6.3914,-2.1806,0;6.1347,-5.7174,0;6.3209,-5.0352,0;2.8036,-.657,0;3.1225,-1.2169,0;3.1094,-2.2767,0;2.7837,-2.8318,0;4.6089,-.502,0;3.724,-1.9985,0;4.5757,-4.5236,0;3.6407,-5.187,0;4.5055,1.1359,0;3.0995,-4.2289,0;-.321,-.3833,0;7.9935,-9.0595,0;1.3947,4.8496,0;-1.36,.5838,0;7.0263,-10.0984,0;2.753,5.2617,0;1.36,.5838,0;7.583,-7.7009,0;1.067,3.4686,0;-1.3597,1.4149,0;6.1952,-10.0981,0;3.7924,4.2878,0;1.3597,1.4149,0;6.1955,-7.3786,0;2.1047,2.4928,0;1.6277,-11.0157,0;.6894,-10.6699,0;.9857,-11.312,0;.4804,-9.4557,0;1.249,-8.816,0;.5448,-8.7516,0;6.2534,6.6844,0;5.4867,6.0424,0;6.1911,5.98,0;5.2815,-1.3283,0;4.7732,-2.1895,0;5.458,-2.013,0;4.4053,-3.6933,0;3.9097,-2.8248,0;3.7233,-3.5069,0;6.1161,-3.998,0;5.8616,-3.0309,0;6.4724,-3.3872,0;6.8541,.4279,0;6.676,-.5561,0;7.2571,-.1532,0;6.1212,1.7138,0;5.1838,2.0621,0;5.8267,2.3567,0;2.7619,-6.1049,0;2.4161,-7.0433,0;2.1198,-6.4012,0;3.3048,-8.9694,0;2.3665,-8.6236,0;-1.9417,2.9719,0;-1.0033,3.3177,0;4.6999,-10.1243,0;4.9963,-9.4823,0;3.4304,6.1895,0;4.3698,5.8466,0;3.6506,-8.0311,0;2.7123,-7.6853,0;1.2277,-3.8302,0;.9521,-1.8113,0;9.4217,-7.7865,0;-.4797,4.4666,0;-1.9551,-1.2359,0;8.846,-10.6937,0;1.4789,6.6908,0;1.6999,-.5306,0;7.3236,-6.565,0;-2.311,4.168,0;5.1948,-11.2741,0;
Duplicates	ChEBI191596_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191596_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191596_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191596_s0.sdf