CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191508_s0 (105301)

Formula C₄₇H₈₀O₁₉

MW 949.14

InChIKey MGROSLQKCJXSBT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 146

Number_Heavy_Atoms 66

Number_Rings 8

Number_Bonds 153

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 26

ONatoms 19

HB_Donor 12

HB_Acceptor 12

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 19

Lipinski_HB_Donors 12

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP 0.73

logP -1.2057

PSA 307.37

MR 231.704

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -880.13519

PM7_Total_Energy_ev -12464.2414

PM7_Electronic_Energy_ev -192555.42041

PM7_Dipole_Debye 7.04812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.518

PM7_LUMO_Energy_ev 0.844

PM7_COSMO_Area_square_ang 714.47

PM7_COSMO_Volue_cubic_ang 1149.46

PM7_Electron_Affinity_ev -0.844

PM7_Ionization_Energy_ev 9.518

PM7_Energy_Gap_ev 10.362

PM7_Global_Hardness_ev 5.181

PM7_Global_Softness_ev 0.19301293186643506

PM7_Chemical_Potential_ev -4.337

PM7_Electronigativity_ev 4.337

PM7_Back_Donation_Energy_ev -1.29525

PM7_Electrophilicity_ev 1.8152450299170044

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

SMILES C1CC2(C(C1C3(CCC(O3)C(C)(C)O)C)C(CC4C2(CC(C5C4(CCC(C5(C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(CO8)O)O)O)C)O)C

Canonical_SMILES OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@@H]3C[C@]4(C)[C@@H]([C@]5([C@@H]3C(C)(C)[C@H](O)CC5)C)C[C@H]([C@@H]3[C@@]4(C)CC[C@H]3[C@]3(C)CC[C@@H](O3)C(O)(C)C)O)[C@H]([C@H]([C@H]2O)O)O[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C47H80O19/c1-42(2)27(51)10-12-44(5)26-15-21(49)29-20(47(8)14-11-28(66-47)43(3,4)59)9-13-45(29,6)46(26,7)16-23(38(42)44)62-41-37(65-40-35(57)30(52)22(50)18-60-40)34(56)32(54)25(64-41)19-61-39-36(58)33(55)31(53)24(17-48)63-39/h20-41,48-59H,9-19H2,1-8H3

InChI_3D 1S/C47H80O19/c1-42(2)27(51)10-12-44(5)26-15-21(49)29-20(47(8)14-11-28(66-47)43(3,4)59)9-13-45(29,6)46(26,7)16-23(38(42)44)62-41-37(65-40-35(57)30(52)22(50)18-60-40)34(56)32(54)25(64-41)19-61-39-36(58)33(55)31(53)24(17-48)63-39/h20-41,48-59H,9-19H2,1-8H3/t20-,21-,22+,23-,24+,25+,26-,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41+,44+,45-,46-,47+/m1/s1

AuxInfo 1/0/N:40,41,43,44,37,38,39,42,1,2,3,5,4,6,7,8,45,9,46,10,15,17,16,27,28,11,14,26,12,18,21,22,19,20,23,24,25,13,30,29,31,35,47,32,33,34,36,62,53,54,52,55,58,59,56,57,60,61,63,48,66,64,49,50,65,51/E:(1,2)(3,4)/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s7;s10;;s2;s7s12;s8s13;s9;s17;;;s19;s20;s18;s19;s20;s3;s21;s22;s23;s24;s25;s5s11s13;s4s12;s8s11s33;s13s14;s6s10;s32;s33;s34;s35;s35;s36;;;s27;s28;s26s43s44;s9s29;s27s30;s28s31;s26s36;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s45;s47;s16s31;s25s29;s30s46;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;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;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:7.7779,3.6411,0;5.1894,-2.0776,0;10.6038,4.8623,0;6.7843,3.8227,0;5.846,-1.316,0;10.5972,3.8608,0;7.1484,.2022,0;4.8316,1.5214,0;-.8675,1.5027,0;8.1229,2.6888,0;6.1586,.3889,0;7.4644,1.9257,0;4.5148,-.1872,0;4.2004,-1.8956,0;7.803,.974,0;4.1811,.7554,0;-.8675,.4975,0;;4.8958,9.604,0;1.5648,4.3794,0;3.9124,9.7853,0;2.4309,4.8794,0;.8675,.4975,0;5.2359,8.6636,0;1.5589,3.3794,0;9.6541,5.1751,0;3.2624,9.0185,0;3.2999,4.3742,0;.8675,1.5027,0;4.586,7.8967,0;2.428,2.8742,0;5.5036,-.3705,0;6.4709,2.1073,0;5.8201,1.3406,0;3.868,-.9519,0;9.6433,3.5554,0;5.1721,.573,0;5.5671,2.5353,0;6.8037,1.1606,0;3.2299,-.182,0;2.3453,-1.8144,0;10.3473,1.9532,0;9.4645,7.1818,0;10.7878,7.6806,0;1.7392,8.157,0;3.9001,6.018,0;10.3755,6.7695,0;0,2.0104,0;3.596,8.0703,0;3.3029,3.369,0;9.058,4.3718,0;4.1856,-3.6455,0;8.92,-.3732,0;-1.4629,-1.1481,0;.642,-.7667,0;6.6204,9.901,0;-.1598,4.0823,0;4.5222,11.4257,0;1.7889,5.6461,0;1.8525,.6702,0;6.3555,7.3185,0;.8688,7.6647,0;11.2866,6.3573,0;3.0654,2.1037,0;1.2132,2.441,0;4.2431,6.9574,0;8.2706,3.7265,0;7.7802,4.1411,0;5.014,-2.5458,0;5.6195,-2.3325,0;11.1008,4.8072,0;10.7102,5.3509,0;6.8741,4.3146,0;6.2924,3.9126,0;6.1638,-1.702,0;6.2804,-1.0684,0;10.6987,3.3713,0;11.0947,3.9102,0;6.9729,-.266,0;7.5795,-.0511,0;5.0056,1.9902,0;4.4002,1.7741,0;-1.3597,1.4149,0;-1.0404,1.9719,0;8.4406,2.3027,0;6.3236,-.0831,0;7.2981,2.3973,0;4.6829,-.6581,0;3.7072,-1.9777,0;8.2377,1.2212,0;3.7461,.5088,0;-1.36,.5838,0;-.321,-.3833,0;4.8988,10.104,0;1.3947,4.8496,0;3.4808,10.0379,0;2.753,5.2617,0;1.0376,.0273,0;5.6697,8.9123,0;1.067,3.4686,0;9.2231,5.4286,0;2.9437,9.4038,0;3.7924,4.2878,0;1.3597,1.4149,0;5.0183,7.6455,0;2.1047,2.4928,0;5.6438,.7387,0;4.7004,.4072,0;5.0064,1.0447,0;5.3531,2.0834,0;5.7811,2.9872,0;5.1152,2.7493,0;6.7137,.6687,0;6.8937,1.6524,0;7.2955,1.0705,0;3.6149,.1371,0;2.8449,-.501,0;2.9109,.203,0;2.0989,-1.3793,0;2.5918,-2.2494,0;1.9103,-2.0608,0;9.8895,1.7521,0;10.805,2.1543,0;10.5484,1.4954,0;9.2584,6.7262,0;9.0089,7.3879,0;9.6706,7.6373,0;10.3323,7.8867,0;11.2433,7.4745,0;10.9939,8.1361,0;1.493,8.5922,0;1.9853,7.7218,0;4.3698,5.8466,0;3.4304,6.1895,0;3.7505,-3.8918,0;9.4129,-.2893,0;-1.9551,-1.2359,0;.4706,-1.2363,0;6.7933,10.3702,0;-.4797,4.4666,0;4.2034,11.8109,0;1.9604,6.1157,0;2.0239,1.1399,0;6.8482,7.4034,0;.438,7.9185,0;11.6929,6.6487,0;

Duplicates ChEBI191508_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191508_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191508_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191508_s0.sdf

Formula	C₄₇H₈₀O₁₉
MW	949.14
InChIKey	MGROSLQKCJXSBT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	146
Number_Heavy_Atoms	66
Number_Rings	8
Number_Bonds	153
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	26
ONatoms	19
HB_Donor	12
HB_Acceptor	12
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	19
Lipinski_HB_Donors	12
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	0.73
logP	-1.2057
PSA	307.37
MR	231.704
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-880.13519
PM7_Total_Energy_ev	-12464.2414
PM7_Electronic_Energy_ev	-192555.42041
PM7_Dipole_Debye	7.04812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.518
PM7_LUMO_Energy_ev	0.844
PM7_COSMO_Area_square_ang	714.47
PM7_COSMO_Volue_cubic_ang	1149.46
PM7_Electron_Affinity_ev	-0.844
PM7_Ionization_Energy_ev	9.518
PM7_Energy_Gap_ev	10.362
PM7_Global_Hardness_ev	5.181
PM7_Global_Softness_ev	0.19301293186643506
PM7_Chemical_Potential_ev	-4.337
PM7_Electronigativity_ev	4.337
PM7_Back_Donation_Energy_ev	-1.29525
PM7_Electrophilicity_ev	1.8152450299170044
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-2-[[(2~{S},3~{R},4~{S},5~{S},6~{S})-6-[[(3~{R},5~{R},6~{R},8~{R},9~{R},10~{S},12~{R},13~{S},14~{R},17~{R})-3,12-dihydroxy-17-[(2~{S},5~{R})-5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydrofuran-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2~{R},3~{S},4~{S},5~{S})-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
SMILES	C1CC2(C(C1C3(CCC(O3)C(C)(C)O)C)C(CC4C2(CC(C5C4(CCC(C5(C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)OC8C(C(C(CO8)O)O)O)C)O)C
Canonical_SMILES	OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](O[C@@H]3C[C@]4(C)[C@@H]([C@]5([C@@H]3C(C)(C)[C@H](O)CC5)C)C[C@H]([C@@H]3[C@@]4(C)CC[C@H]3[C@]3(C)CC[C@@H](O3)C(O)(C)C)O)[C@H]([C@H]([C@H]2O)O)O[C@H]2OC[C@@H]([C@@H]([C@@H]2O)O)O)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C47H80O19/c1-42(2)27(51)10-12-44(5)26-15-21(49)29-20(47(8)14-11-28(66-47)43(3,4)59)9-13-45(29,6)46(26,7)16-23(38(42)44)62-41-37(65-40-35(57)30(52)22(50)18-60-40)34(56)32(54)25(64-41)19-61-39-36(58)33(55)31(53)24(17-48)63-39/h20-41,48-59H,9-19H2,1-8H3
InChI_3D	1S/C47H80O19/c1-42(2)27(51)10-12-44(5)26-15-21(49)29-20(47(8)14-11-28(66-47)43(3,4)59)9-13-45(29,6)46(26,7)16-23(38(42)44)62-41-37(65-40-35(57)30(52)22(50)18-60-40)34(56)32(54)25(64-41)19-61-39-36(58)33(55)31(53)24(17-48)63-39/h20-41,48-59H,9-19H2,1-8H3/t20-,21-,22+,23-,24+,25+,26-,27-,28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40-,41+,44+,45-,46-,47+/m1/s1
AuxInfo	1/0/N:40,41,43,44,37,38,39,42,1,2,3,5,4,6,7,8,45,9,46,10,15,17,16,27,28,11,14,26,12,18,21,22,19,20,23,24,25,13,30,29,31,35,47,32,33,34,36,62,53,54,52,55,58,59,56,57,60,61,63,48,66,64,49,50,65,51/E:(1,2)(3,4)/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s7;s10;;s2;s7s12;s8s13;s9;s17;;;s19;s20;s18;s19;s20;s3;s21;s22;s23;s24;s25;s5s11s13;s4s12;s8s11s33;s13s14;s6s10;s32;s33;s34;s35;s35;s36;;;s27;s28;s26s43s44;s9s29;s27s30;s28s31;s26s36;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s45;s47;s16s31;s25s29;s30s46;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;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;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;/rC:7.7779,3.6411,0;5.1894,-2.0776,0;10.6038,4.8623,0;6.7843,3.8227,0;5.846,-1.316,0;10.5972,3.8608,0;7.1484,.2022,0;4.8316,1.5214,0;-.8675,1.5027,0;8.1229,2.6888,0;6.1586,.3889,0;7.4644,1.9257,0;4.5148,-.1872,0;4.2004,-1.8956,0;7.803,.974,0;4.1811,.7554,0;-.8675,.4975,0;;4.8958,9.604,0;1.5648,4.3794,0;3.9124,9.7853,0;2.4309,4.8794,0;.8675,.4975,0;5.2359,8.6636,0;1.5589,3.3794,0;9.6541,5.1751,0;3.2624,9.0185,0;3.2999,4.3742,0;.8675,1.5027,0;4.586,7.8967,0;2.428,2.8742,0;5.5036,-.3705,0;6.4709,2.1073,0;5.8201,1.3406,0;3.868,-.9519,0;9.6433,3.5554,0;5.1721,.573,0;5.5671,2.5353,0;6.8037,1.1606,0;3.2299,-.182,0;2.3453,-1.8144,0;10.3473,1.9532,0;9.4645,7.1818,0;10.7878,7.6806,0;1.7392,8.157,0;3.9001,6.018,0;10.3755,6.7695,0;0,2.0104,0;3.596,8.0703,0;3.3029,3.369,0;9.058,4.3718,0;4.1856,-3.6455,0;8.92,-.3732,0;-1.4629,-1.1481,0;.642,-.7667,0;6.6204,9.901,0;-.1598,4.0823,0;4.5222,11.4257,0;1.7889,5.6461,0;1.8525,.6702,0;6.3555,7.3185,0;.8688,7.6647,0;11.2866,6.3573,0;3.0654,2.1037,0;1.2132,2.441,0;4.2431,6.9574,0;8.2706,3.7265,0;7.7802,4.1411,0;5.014,-2.5458,0;5.6195,-2.3325,0;11.1008,4.8072,0;10.7102,5.3509,0;6.8741,4.3146,0;6.2924,3.9126,0;6.1638,-1.702,0;6.2804,-1.0684,0;10.6987,3.3713,0;11.0947,3.9102,0;6.9729,-.266,0;7.5795,-.0511,0;5.0056,1.9902,0;4.4002,1.7741,0;-1.3597,1.4149,0;-1.0404,1.9719,0;8.4406,2.3027,0;6.3236,-.0831,0;7.2981,2.3973,0;4.6829,-.6581,0;3.7072,-1.9777,0;8.2377,1.2212,0;3.7461,.5088,0;-1.36,.5838,0;-.321,-.3833,0;4.8988,10.104,0;1.3947,4.8496,0;3.4808,10.0379,0;2.753,5.2617,0;1.0376,.0273,0;5.6697,8.9123,0;1.067,3.4686,0;9.2231,5.4286,0;2.9437,9.4038,0;3.7924,4.2878,0;1.3597,1.4149,0;5.0183,7.6455,0;2.1047,2.4928,0;5.6438,.7387,0;4.7004,.4072,0;5.0064,1.0447,0;5.3531,2.0834,0;5.7811,2.9872,0;5.1152,2.7493,0;6.7137,.6687,0;6.8937,1.6524,0;7.2955,1.0705,0;3.6149,.1371,0;2.8449,-.501,0;2.9109,.203,0;2.0989,-1.3793,0;2.5918,-2.2494,0;1.9103,-2.0608,0;9.8895,1.7521,0;10.805,2.1543,0;10.5484,1.4954,0;9.2584,6.7262,0;9.0089,7.3879,0;9.6706,7.6373,0;10.3323,7.8867,0;11.2433,7.4745,0;10.9939,8.1361,0;1.493,8.5922,0;1.9853,7.7218,0;4.3698,5.8466,0;3.4304,6.1895,0;3.7505,-3.8918,0;9.4129,-.2893,0;-1.9551,-1.2359,0;.4706,-1.2363,0;6.7933,10.3702,0;-.4797,4.4666,0;4.2034,11.8109,0;1.9604,6.1157,0;2.0239,1.1399,0;6.8482,7.4034,0;.438,7.9185,0;11.6929,6.6487,0;
Duplicates	ChEBI191508_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191508_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191508_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191508_s0.sdf