CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188348 (2530325)

Formula C₃₆H₆₁NO₆S

MW 635.94

InChIKey MZFGVWKQOUCJGT-ITJNHIRMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 109

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.97

logP 8.9115

PSA 118.15

MR 178.119

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -348.42924

PM7_Total_Energy_ev -7383.14683

PM7_Electronic_Energy_ev -91320.163

PM7_Dipole_Debye 2.86555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.825

PM7_LUMO_Energy_ev 0.541

PM7_COSMO_Area_square_ang 583.18

PM7_COSMO_Volue_cubic_ang 811.6

PM7_Electron_Affinity_ev -0.541

PM7_Ionization_Energy_ev 9.825

PM7_Energy_Gap_ev 10.366

PM7_Global_Hardness_ev 5.183

PM7_Global_Softness_ev 0.19293845263360987

PM7_Chemical_Potential_ev -4.642

PM7_Electronigativity_ev 4.642

PM7_Back_Donation_Energy_ev -1.29575

PM7_Electrophilicity_ev 2.078734709627629

OPENEYE_Name 2-[[(1~{S},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{R},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-9-butanoyloxy-1-isopropyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carbonyl]amino]ethanesulfonic acid

SMILES C(=O)(C12CCC(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CCC)C)C(C)C)NCCS(=O)(=O)O

Canonical_SMILES CCCC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(C)C)C(=O)NCCS(=O)(=O)O)C)C

InChI 1/C36H61NO6S/c1-9-10-29(38)43-28-15-16-33(6)26(32(28,4)5)14-17-35(8)27(33)12-11-25-30-24(23(2)3)13-18-36(30,20-19-34(25,35)7)31(39)37-21-22-44(40,41)42/h23-28,30H,9-22H2,1-8H3,(H,37,39)(H,40,41,42)/f/h37,40H

InChI_3D 1S/C36H61NO6S/c1-9-10-29(38)43-28-15-16-33(6)26(32(28,4)5)14-17-35(8)27(33)12-11-25-30-24(23(2)3)13-18-36(30,20-19-34(25,35)7)31(39)37-21-22-44(40,41)42/h23-28,30H,9-22H2,1-8H3,(H,37,39)(H,40,41,42)/t24-,25+,26-,27+,28+,30+,33-,34+,35+,36-/m0/s1

AuxInfo 1/1/N:29,30,31,27,28,25,24,26,33,32,3,4,6,5,7,11,10,8,12,9,34,35,36,17,13,15,14,18,2,16,1,23,21,20,22,19,37,39,38,40,41,42,43,44/E:(2,3)(4,5)(40,41,42)/F:29,30,31,27,28,25,24,26,33,32,3,4,6,5,7,11,10,8,12,9,34,35,36,17,13,15,14,18,2,16,1,23,21,20,22,19,37,39,38,42,40,41,43,44/E:(2,3)(4,5)(41,42)/CRV:44.6/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s6;;s5;s7;s9;s3;s4;s5;s13;s6s16;s7;s1s8s9s16;s12s13;s11s14s15;s10s14s20;s15s18;s20;s21;s22;s23;s23;;;;s2;s29s32;;s34;s17s30s31;s1s34;d1;d2;;;;s2s18;s35d40d41s42;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s42;/rC:;-9.4348,-4.0732,0;-2.683,-3.4472,0;-3.6775,-3.5517,0;-5.4409,-1.1246,0;.3274,-2.5982,0;-6.6611,-3.8653,0;.1195,-1.6201,0;-1.4628,-.7065,0;-4.4464,-1.0201,0;-5.6666,-3.7607,0;-2.4573,-.8111,0;-2.2763,-2.5336,0;-4.2653,-2.7427,0;-5.8476,-2.0382,0;-1.2817,-2.4291,0;-.5386,-3.0982,0;-7.2489,-3.0563,0;-.875,-1.5155,0;-2.864,-1.7246,0;-5.2598,-2.8472,0;-3.8586,-1.8291,0;-6.8421,-2.1427,0;-1.8695,-1.6201,0;-4.8531,-1.9337,0;-3.2708,-2.6381,0;-8.5401,-1.7193,0;-6.7201,-.397,0;-11.5188,-6.2312,0;-.319,-5.1018,0;1.0778,-5.323,0;-10.1295,-4.7925,0;-10.8241,-5.5119,0;0,1.7321,0;.5,2.5981,0;.49,-4.514,0;-.5,.866,0;1,0,0;-9.7105,-3.1119,0;.134,3.9641,0;1.866,2.9641,0;1.5,4.3301,0;-8.4645,-4.3151,0;1,3.4641,0;-2.1978,-3.5681,0;-2.7179,-3.9459,0;-3.5397,-4.0323,0;-4.1269,-3.7709,0;-5.926,-1.0037,0;-5.406,-.6259,0;.803,-2.4437,0;.5308,-3.055,0;-6.5233,-4.3459,0;-7.1105,-4.0845,0;.1195,-1.1201,0;.6168,-1.5678,0;-1.6006,-.2259,0;-1.0134,-.4873,0;-4.5842,-.5395,0;-3.997,-.8009,0;-5.1814,-3.8817,0;-5.7014,-4.2595,0;-2.9425,-.6901,0;-2.4224,-.3123,0;-1.9824,-2.9381,0;-4.4687,-3.1994,0;-6.051,-2.495,0;-.7927,-2.3251,0;-.9102,-3.4328,0;-7.6634,-2.7767,0;-1.8173,-2.1173,0;-1.9218,-1.1228,0;-1.3723,-1.5678,0;-5.3099,-1.7303,0;-4.3963,-2.137,0;-4.6497,-1.4769,0;-3.6753,-2.932,0;-2.8663,-2.3443,0;-2.9769,-3.0427,0;-8.6611,-2.2045,0;-8.4192,-1.2342,0;-9.0253,-1.5984,0;-7.2188,-.3621,0;-6.2213,-.4319,0;-6.6852,.1018,0;-11.8785,-5.8839,0;-11.1591,-6.5785,0;-11.8661,-6.5909,0;-.0251,-5.5063,0;-.6129,-4.6973,0;-.7235,-5.3957,0;.6733,-5.6169,0;1.4823,-5.0291,0;1.3717,-5.7275,0;-10.4891,-4.4452,0;-9.7698,-5.1398,0;-10.4645,-5.8592,0;-11.1838,-5.1645,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;.8945,-4.2201,0;-1,.866,0;1.25,4.7631,0;

Duplicates CHEMBL5188348

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188348.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188348.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188348.sdf

Formula	C₃₆H₆₁NO₆S
MW	635.94
InChIKey	MZFGVWKQOUCJGT-ITJNHIRMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	109
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.97
logP	8.9115
PSA	118.15
MR	178.119
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-348.42924
PM7_Total_Energy_ev	-7383.14683
PM7_Electronic_Energy_ev	-91320.163
PM7_Dipole_Debye	2.86555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.825
PM7_LUMO_Energy_ev	0.541
PM7_COSMO_Area_square_ang	583.18
PM7_COSMO_Volue_cubic_ang	811.6
PM7_Electron_Affinity_ev	-0.541
PM7_Ionization_Energy_ev	9.825
PM7_Energy_Gap_ev	10.366
PM7_Global_Hardness_ev	5.183
PM7_Global_Softness_ev	0.19293845263360987
PM7_Chemical_Potential_ev	-4.642
PM7_Electronigativity_ev	4.642
PM7_Back_Donation_Energy_ev	-1.29575
PM7_Electrophilicity_ev	2.078734709627629
OPENEYE_Name	2-[[(1~{S},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},9~{R},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-9-butanoyloxy-1-isopropyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-3~{a}-carbonyl]amino]ethanesulfonic acid
SMILES	C(=O)(C12CCC(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)CCC)C)C(C)C)NCCS(=O)(=O)O
Canonical_SMILES	CCCC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@@H]2[C@@H](CC1)C(C)C)C(=O)NCCS(=O)(=O)O)C)C
InChI	1/C36H61NO6S/c1-9-10-29(38)43-28-15-16-33(6)26(32(28,4)5)14-17-35(8)27(33)12-11-25-30-24(23(2)3)13-18-36(30,20-19-34(25,35)7)31(39)37-21-22-44(40,41)42/h23-28,30H,9-22H2,1-8H3,(H,37,39)(H,40,41,42)/f/h37,40H
InChI_3D	1S/C36H61NO6S/c1-9-10-29(38)43-28-15-16-33(6)26(32(28,4)5)14-17-35(8)27(33)12-11-25-30-24(23(2)3)13-18-36(30,20-19-34(25,35)7)31(39)37-21-22-44(40,41)42/h23-28,30H,9-22H2,1-8H3,(H,37,39)(H,40,41,42)/t24-,25+,26-,27+,28+,30+,33-,34+,35+,36-/m0/s1
AuxInfo	1/1/N:29,30,31,27,28,25,24,26,33,32,3,4,6,5,7,11,10,8,12,9,34,35,36,17,13,15,14,18,2,16,1,23,21,20,22,19,37,39,38,40,41,42,43,44/E:(2,3)(4,5)(40,41,42)/F:29,30,31,27,28,25,24,26,33,32,3,4,6,5,7,11,10,8,12,9,34,35,36,17,13,15,14,18,2,16,1,23,21,20,22,19,37,39,38,42,40,41,43,44/E:(2,3)(4,5)(41,42)/CRV:44.6/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s6;;s5;s7;s9;s3;s4;s5;s13;s6s16;s7;s1s8s9s16;s12s13;s11s14s15;s10s14s20;s15s18;s20;s21;s22;s23;s23;;;;s2;s29s32;;s34;s17s30s31;s1s34;d1;d2;;;;s2s18;s35d40d41s42;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s42;/rC:;-9.4348,-4.0732,0;-2.683,-3.4472,0;-3.6775,-3.5517,0;-5.4409,-1.1246,0;.3274,-2.5982,0;-6.6611,-3.8653,0;.1195,-1.6201,0;-1.4628,-.7065,0;-4.4464,-1.0201,0;-5.6666,-3.7607,0;-2.4573,-.8111,0;-2.2763,-2.5336,0;-4.2653,-2.7427,0;-5.8476,-2.0382,0;-1.2817,-2.4291,0;-.5386,-3.0982,0;-7.2489,-3.0563,0;-.875,-1.5155,0;-2.864,-1.7246,0;-5.2598,-2.8472,0;-3.8586,-1.8291,0;-6.8421,-2.1427,0;-1.8695,-1.6201,0;-4.8531,-1.9337,0;-3.2708,-2.6381,0;-8.5401,-1.7193,0;-6.7201,-.397,0;-11.5188,-6.2312,0;-.319,-5.1018,0;1.0778,-5.323,0;-10.1295,-4.7925,0;-10.8241,-5.5119,0;0,1.7321,0;.5,2.5981,0;.49,-4.514,0;-.5,.866,0;1,0,0;-9.7105,-3.1119,0;.134,3.9641,0;1.866,2.9641,0;1.5,4.3301,0;-8.4645,-4.3151,0;1,3.4641,0;-2.1978,-3.5681,0;-2.7179,-3.9459,0;-3.5397,-4.0323,0;-4.1269,-3.7709,0;-5.926,-1.0037,0;-5.406,-.6259,0;.803,-2.4437,0;.5308,-3.055,0;-6.5233,-4.3459,0;-7.1105,-4.0845,0;.1195,-1.1201,0;.6168,-1.5678,0;-1.6006,-.2259,0;-1.0134,-.4873,0;-4.5842,-.5395,0;-3.997,-.8009,0;-5.1814,-3.8817,0;-5.7014,-4.2595,0;-2.9425,-.6901,0;-2.4224,-.3123,0;-1.9824,-2.9381,0;-4.4687,-3.1994,0;-6.051,-2.495,0;-.7927,-2.3251,0;-.9102,-3.4328,0;-7.6634,-2.7767,0;-1.8173,-2.1173,0;-1.9218,-1.1228,0;-1.3723,-1.5678,0;-5.3099,-1.7303,0;-4.3963,-2.137,0;-4.6497,-1.4769,0;-3.6753,-2.932,0;-2.8663,-2.3443,0;-2.9769,-3.0427,0;-8.6611,-2.2045,0;-8.4192,-1.2342,0;-9.0253,-1.5984,0;-7.2188,-.3621,0;-6.2213,-.4319,0;-6.6852,.1018,0;-11.8785,-5.8839,0;-11.1591,-6.5785,0;-11.8661,-6.5909,0;-.0251,-5.5063,0;-.6129,-4.6973,0;-.7235,-5.3957,0;.6733,-5.6169,0;1.4823,-5.0291,0;1.3717,-5.7275,0;-10.4891,-4.4452,0;-9.7698,-5.1398,0;-10.4645,-5.8592,0;-11.1838,-5.1645,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;.933,2.3481,0;.8945,-4.2201,0;-1,.866,0;1.25,4.7631,0;
Duplicates	CHEMBL5188348
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188348.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188348.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188348.sdf