CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3826 (1514)

Formula C₅₀H₇₈O₁₉

MW 983.15

InChIKey XZQXLJBNWHQGAB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 147

Number_Heavy_Atoms 69

Number_Rings 9

Number_Bonds 155

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 24

ONatoms 19

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP 3.37

logP 1.7474

PSA 268.05

MR 241.383

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -830.09064

PM7_Total_Energy_ev -12805.46283

PM7_Electronic_Energy_ev -175529.05217

PM7_Dipole_Debye 4.34429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.252

PM7_LUMO_Energy_ev 0.637

PM7_COSMO_Area_square_ang 853.97

PM7_COSMO_Volue_cubic_ang 1170.92

PM7_Electron_Affinity_ev -0.637

PM7_Ionization_Energy_ev 9.252

PM7_Energy_Gap_ev 9.889

PM7_Global_Hardness_ev 4.9445

PM7_Global_Softness_ev 0.20224491859642027

PM7_Chemical_Potential_ev -4.3075

PM7_Electronigativity_ev 4.3075

PM7_Back_Donation_Energy_ev -1.236125

PM7_Electrophilicity_ev 1.8762823591869755

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R},6~{S})-6-[(2~{S},3~{R},4~{S},5~{S})-3-acetoxy-5-hydroxy-2-[[(1~{S},2~{R},5~{R},7~{S},10~{R},11~{R},14~{R},15~{S},16~{S},18~{R},20~{S})-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy]tetrahydropyran-4-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] acetate

SMILES C(=C(C)C)C1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)OC(=O)C)OC9C(C(C(CO9)O)O)O)O)OC(=O)C)C)(C)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2OC(=O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C50H78O19/c1-23(2)16-26-17-48(9,59)41-27-10-11-32-46(7)14-13-33(45(5,6)31(46)12-15-47(32,8)49(27)21-50(41,69-26)62-22-49)66-44-40(64-25(4)53)37(29(55)20-61-44)67-43-36(58)39(38(63-24(3)52)30(18-51)65-43)68-42-35(57)34(56)28(54)19-60-42/h16,26-44,51,54-59H,10-15,17-22H2,1-9H3

InChI_3D 1S/C50H78O19/c1-23(2)16-26-17-48(9,59)41-27-10-11-32-46(7)14-13-33(45(5,6)31(46)12-15-47(32,8)49(27)21-50(41,69-26)62-22-49)66-44-40(64-25(4)53)37(29(55)20-61-44)67-43-36(58)39(38(63-24(3)52)30(18-51)65-43)68-42-35(57)34(56)28(54)19-60-42/h16,26-44,51,54-59H,10-15,17-22H2,1-9H3/t26-,27+,28+,29-,30+,31-,32+,33-,34-,35+,36+,37-,38+,39+,40+,41-,42-,43-,44-,46-,47+,48-,49-,50-/m0/s1

AuxInfo 1/0/N:41,42,43,44,47,48,45,46,49,5,6,7,8,10,9,1,11,50,13,14,12,15,2,3,4,16,17,22,23,31,19,18,21,24,28,29,25,27,26,30,20,32,33,34,38,36,37,39,35,40,64,51,52,58,59,60,61,62,63,53,54,55,65,66,57,67,69,68,56/E:(1,2)(5,6)/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;;s7;s8;;;;;;s1s11;s5;s6;s7;s17;s8;s13;s14;s22;s23;;s26;s24;s26;s25;s27;s28;s29;s30;s12s15s17;s10s18s19;s9s18s35;s19s21;s11s20;s12s20;s2;s2;s3;s4;s36;s37;s38;s38;s39;s31;d3;d4;s13s32;s14s34;s15s40;s16s40;s31s33;s22;s23;s24;s28;s29;s39;s50;s3s27;s4s30;s21s34;s26s32;s25s33;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s58;s59;s60;s61;s62;s63;s64;/rC:-12.7536,7.5358,0;-13.6532,7.9724,0;4.3094,2.9591,0;-3.0188,4.1558,0;-8.1195,8.0862,0;-7.2525,7.5879,0;-7.2465,4.5879,0;-4.6514,6.0931,0;-8.1135,5.0862,0;-5.5184,6.5914,0;-11.3395,8.9069,0;-9.9329,6.2736,0;-.8675,1.5027,0;-2.3759,7.1524,0;-9.8475,6.0827,0;-11.9256,8.0967,0;-8.9845,7.5845,0;-7.2505,6.5879,0;-6.3814,5.0897,0;-9.9362,7.8916,0;-4.6494,5.0931,0;-.8675,.4975,0;-1.3863,6.976,0;;-1.0488,6.0346,0;1.5589,3.3794,0;2.2077,4.1404,0;.8675,.4975,0;.5744,3.555,0;-1.6909,5.2679,0;1.8685,5.0867,0;.8675,1.5027,0;.2353,4.5013,0;-2.6805,5.4444,0;-8.9825,6.5845,0;-6.3834,6.0897,0;-8.1155,6.0862,0;-5.5144,4.5914,0;-10.3447,8.8043,0;-10.5223,7.0814,0;-14.4811,7.4115,0;-13.725,8.9698,0;4.9469,2.1887,0;-3.3617,3.2165,0;-7.2485,5.5879,0;-8.1175,7.0862,0;-4.8701,3.8267,0;-6.6366,3.2486,0;-10.4703,10.5498,0;1.884,6.8366,0;4.6578,3.8964,0;-3.6608,4.9225,0;0,2.0104,0;-3.028,6.3875,0;-10.7146,6.581,0;-11.5171,7.1839,0;.8806,5.2719,0;-1.4629,-1.1481,0;.3383,7.2732,0;1.1236,-1.3417,0;2.5912,.7997,0;-.411,3.3852,0;-9.3749,9.0482,0;1.8928,7.8366,0;3.3234,2.7922,0;-2.0338,4.3285,0;-3.6649,5.2687,0;1.2132,2.441,0;-.4068,5.2679,0;-12.7177,7.0371,0;-8.4416,8.4686,0;-7.7989,8.4699,0;-7.0824,8.0581,0;-6.7599,7.5021,0;-6.9243,4.2056,0;-7.5671,4.2043,0;-4.4813,6.5633,0;-4.1588,6.0073,0;-8.2836,4.616,0;-8.6061,5.172,0;-5.8406,6.9738,0;-5.1978,6.9751,0;-11.7893,9.1251,0;-11.2026,9.3878,0;-9.7287,5.8172,0;-10.3655,6.0227,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-2.203,7.6216,0;-2.8074,7.405,0;-9.5254,5.7004,0;-10.1682,5.6991,0;-12.2737,8.4556,0;-9.0378,8.0816,0;-6.8179,6.8388,0;-5.9489,5.3405,0;-10.4335,7.9429,0;-4.4774,4.6236,0;-1.36,.5838,0;-1.3848,7.476,0;-.321,-.3833,0;-.6151,6.2833,0;1.9905,3.1268,0;2.6422,4.3879,0;1.0376,.0273,0;.573,3.055,0;-1.2579,5.0179,0;2.3615,5.1701,0;1.3597,1.4149,0;-.1985,4.2525,0;-2.6805,4.9444,0;-14.2007,6.9976,0;-14.7616,7.8255,0;-14.8951,7.1311,0;-14.2237,8.9339,0;-13.2263,9.0057,0;-13.7609,9.4685,0;4.5617,1.8699,0;5.3321,2.5074,0;5.2657,1.8035,0;-2.892,3.045,0;-3.8314,3.3879,0;-3.5332,2.7468,0;-6.9976,5.1554,0;-7.4993,6.0204,0;-7.681,5.3371,0;-8.6175,7.0852,0;-7.6175,7.0872,0;-8.1185,7.5862,0;-4.4877,4.1488,0;-5.2525,3.5045,0;-4.5479,3.4443,0;-6.2529,2.928,0;-7.0203,3.5692,0;-6.9572,2.8649,0;-10.969,10.5139,0;-9.9716,10.5857,0;-10.5062,11.0485,0;1.384,6.841,0;2.384,6.8322,0;-1.9551,-1.2359,0;.5111,7.7423,0;.9521,-1.8113,0;2.9122,.4164,0;-.5839,2.9161,0;-9.2381,9.5291,0;1.462,8.0904,0;

Duplicates ChEBI3826

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3826.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3826.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3826.sdf

Formula	C₅₀H₇₈O₁₉
MW	983.15
InChIKey	XZQXLJBNWHQGAB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	147
Number_Heavy_Atoms	69
Number_Rings	9
Number_Bonds	155
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	24
ONatoms	19
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	3.37
logP	1.7474
PSA	268.05
MR	241.383
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-830.09064
PM7_Total_Energy_ev	-12805.46283
PM7_Electronic_Energy_ev	-175529.05217
PM7_Dipole_Debye	4.34429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.252
PM7_LUMO_Energy_ev	0.637
PM7_COSMO_Area_square_ang	853.97
PM7_COSMO_Volue_cubic_ang	1170.92
PM7_Electron_Affinity_ev	-0.637
PM7_Ionization_Energy_ev	9.252
PM7_Energy_Gap_ev	9.889
PM7_Global_Hardness_ev	4.9445
PM7_Global_Softness_ev	0.20224491859642027
PM7_Chemical_Potential_ev	-4.3075
PM7_Electronigativity_ev	4.3075
PM7_Back_Donation_Energy_ev	-1.236125
PM7_Electrophilicity_ev	1.8762823591869755
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{S})-6-[(2~{S},3~{R},4~{S},5~{S})-3-acetoxy-5-hydroxy-2-[[(1~{S},2~{R},5~{R},7~{S},10~{R},11~{R},14~{R},15~{S},16~{S},18~{R},20~{S})-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,20}]tricosan-7-yl]oxy]tetrahydropyran-4-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(2~{S},3~{R},4~{S},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] acetate
SMILES	C(=C(C)C)C1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)OC(=O)C)OC9C(C(C(CO9)O)O)O)O)OC(=O)C)C)(C)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)CO[C@H]([C@@H]2OC(=O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@@]42CO[C@]2(C4)[C@@H]3[C@@](C)(O)C[C@@H](O2)C=C(C)C)C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C50H78O19/c1-23(2)16-26-17-48(9,59)41-27-10-11-32-46(7)14-13-33(45(5,6)31(46)12-15-47(32,8)49(27)21-50(41,69-26)62-22-49)66-44-40(64-25(4)53)37(29(55)20-61-44)67-43-36(58)39(38(63-24(3)52)30(18-51)65-43)68-42-35(57)34(56)28(54)19-60-42/h16,26-44,51,54-59H,10-15,17-22H2,1-9H3
InChI_3D	1S/C50H78O19/c1-23(2)16-26-17-48(9,59)41-27-10-11-32-46(7)14-13-33(45(5,6)31(46)12-15-47(32,8)49(27)21-50(41,69-26)62-22-49)66-44-40(64-25(4)53)37(29(55)20-61-44)67-43-36(58)39(38(63-24(3)52)30(18-51)65-43)68-42-35(57)34(56)28(54)19-60-42/h16,26-44,51,54-59H,10-15,17-22H2,1-9H3/t26-,27+,28+,29-,30+,31-,32+,33-,34-,35+,36+,37-,38+,39+,40+,41-,42-,43-,44-,46-,47+,48-,49-,50-/m0/s1
AuxInfo	1/0/N:41,42,43,44,47,48,45,46,49,5,6,7,8,10,9,1,11,50,13,14,12,15,2,3,4,16,17,22,23,31,19,18,21,24,28,29,25,27,26,30,20,32,33,34,38,36,37,39,35,40,64,51,52,58,59,60,61,62,63,53,54,55,65,66,57,67,69,68,56/E:(1,2)(5,6)/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s5;;;s7;s8;;;;;;s1s11;s5;s6;s7;s17;s8;s13;s14;s22;s23;;s26;s24;s26;s25;s27;s28;s29;s30;s12s15s17;s10s18s19;s9s18s35;s19s21;s11s20;s12s20;s2;s2;s3;s4;s36;s37;s38;s38;s39;s31;d3;d4;s13s32;s14s34;s15s40;s16s40;s31s33;s22;s23;s24;s28;s29;s39;s50;s3s27;s4s30;s21s34;s26s32;s25s33;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s58;s59;s60;s61;s62;s63;s64;/rC:-12.7536,7.5358,0;-13.6532,7.9724,0;4.3094,2.9591,0;-3.0188,4.1558,0;-8.1195,8.0862,0;-7.2525,7.5879,0;-7.2465,4.5879,0;-4.6514,6.0931,0;-8.1135,5.0862,0;-5.5184,6.5914,0;-11.3395,8.9069,0;-9.9329,6.2736,0;-.8675,1.5027,0;-2.3759,7.1524,0;-9.8475,6.0827,0;-11.9256,8.0967,0;-8.9845,7.5845,0;-7.2505,6.5879,0;-6.3814,5.0897,0;-9.9362,7.8916,0;-4.6494,5.0931,0;-.8675,.4975,0;-1.3863,6.976,0;;-1.0488,6.0346,0;1.5589,3.3794,0;2.2077,4.1404,0;.8675,.4975,0;.5744,3.555,0;-1.6909,5.2679,0;1.8685,5.0867,0;.8675,1.5027,0;.2353,4.5013,0;-2.6805,5.4444,0;-8.9825,6.5845,0;-6.3834,6.0897,0;-8.1155,6.0862,0;-5.5144,4.5914,0;-10.3447,8.8043,0;-10.5223,7.0814,0;-14.4811,7.4115,0;-13.725,8.9698,0;4.9469,2.1887,0;-3.3617,3.2165,0;-7.2485,5.5879,0;-8.1175,7.0862,0;-4.8701,3.8267,0;-6.6366,3.2486,0;-10.4703,10.5498,0;1.884,6.8366,0;4.6578,3.8964,0;-3.6608,4.9225,0;0,2.0104,0;-3.028,6.3875,0;-10.7146,6.581,0;-11.5171,7.1839,0;.8806,5.2719,0;-1.4629,-1.1481,0;.3383,7.2732,0;1.1236,-1.3417,0;2.5912,.7997,0;-.411,3.3852,0;-9.3749,9.0482,0;1.8928,7.8366,0;3.3234,2.7922,0;-2.0338,4.3285,0;-3.6649,5.2687,0;1.2132,2.441,0;-.4068,5.2679,0;-12.7177,7.0371,0;-8.4416,8.4686,0;-7.7989,8.4699,0;-7.0824,8.0581,0;-6.7599,7.5021,0;-6.9243,4.2056,0;-7.5671,4.2043,0;-4.4813,6.5633,0;-4.1588,6.0073,0;-8.2836,4.616,0;-8.6061,5.172,0;-5.8406,6.9738,0;-5.1978,6.9751,0;-11.7893,9.1251,0;-11.2026,9.3878,0;-9.7287,5.8172,0;-10.3655,6.0227,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-2.203,7.6216,0;-2.8074,7.405,0;-9.5254,5.7004,0;-10.1682,5.6991,0;-12.2737,8.4556,0;-9.0378,8.0816,0;-6.8179,6.8388,0;-5.9489,5.3405,0;-10.4335,7.9429,0;-4.4774,4.6236,0;-1.36,.5838,0;-1.3848,7.476,0;-.321,-.3833,0;-.6151,6.2833,0;1.9905,3.1268,0;2.6422,4.3879,0;1.0376,.0273,0;.573,3.055,0;-1.2579,5.0179,0;2.3615,5.1701,0;1.3597,1.4149,0;-.1985,4.2525,0;-2.6805,4.9444,0;-14.2007,6.9976,0;-14.7616,7.8255,0;-14.8951,7.1311,0;-14.2237,8.9339,0;-13.2263,9.0057,0;-13.7609,9.4685,0;4.5617,1.8699,0;5.3321,2.5074,0;5.2657,1.8035,0;-2.892,3.045,0;-3.8314,3.3879,0;-3.5332,2.7468,0;-6.9976,5.1554,0;-7.4993,6.0204,0;-7.681,5.3371,0;-8.6175,7.0852,0;-7.6175,7.0872,0;-8.1185,7.5862,0;-4.4877,4.1488,0;-5.2525,3.5045,0;-4.5479,3.4443,0;-6.2529,2.928,0;-7.0203,3.5692,0;-6.9572,2.8649,0;-10.969,10.5139,0;-9.9716,10.5857,0;-10.5062,11.0485,0;1.384,6.841,0;2.384,6.8322,0;-1.9551,-1.2359,0;.5111,7.7423,0;.9521,-1.8113,0;2.9122,.4164,0;-.5839,2.9161,0;-9.2381,9.5291,0;1.462,8.0904,0;
Duplicates	ChEBI3826
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3826.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3826.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3826.sdf