CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186465 (2528317)

Formula C₃₅H₅₉NO₆S

MW 621.91

InChIKey FNJCHSLVJQBHCF-HQWBRPTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 43

Number_Rings 5

Number_Bonds 106

Rotat_Bonds 10

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 7.42

logP 8.5214

PSA 118.15

MR 173.312

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.36303

PM7_Total_Energy_ev -7232.95739

PM7_Electronic_Energy_ev -87752.91007

PM7_Dipole_Debye 5.75036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.813

PM7_LUMO_Energy_ev 0.593

PM7_COSMO_Area_square_ang 573.82

PM7_COSMO_Volue_cubic_ang 788.77

PM7_Electron_Affinity_ev -0.593

PM7_Ionization_Energy_ev 9.813

PM7_Energy_Gap_ev 10.406

PM7_Global_Hardness_ev 5.203

PM7_Global_Softness_ev 0.19219680953296175

PM7_Chemical_Potential_ev -4.61

PM7_Electronigativity_ev 4.61

PM7_Back_Donation_Energy_ev -1.30075

PM7_Electrophilicity_ev 2.0422929079377283

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})-1-isopropyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-propylsulfonyloxy-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]acetic acid

SMILES C(=O)(C12CCC(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OS(=O)(=O)CCC)C)C(C)C)NCC(=O)O

Canonical_SMILES CCCS(=O)(=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)NCC(=O)O)C)C

InChI 1/C35H59NO6S/c1-9-20-43(40,41)42-27-14-15-32(6)25(31(27,4)5)13-16-34(8)26(32)11-10-24-29-23(22(2)3)12-17-35(29,19-18-33(24,34)7)30(39)36-21-28(37)38/h22-27,29H,9-21H2,1-8H3,(H,36,39)(H,37,38)/f/h36-37H

InChI_3D 1S/C35H59NO6S/c1-9-20-43(40,41)42-27-14-15-32(6)25(31(27,4)5)13-16-34(8)26(32)11-10-24-29-23(22(2)3)12-17-35(29,19-18-33(24,34)7)30(39)36-21-28(37)38/h22-27,29H,9-21H2,1-8H3,(H,36,39)(H,37,38)/t23-,24+,25-,26+,27+,29+,32-,33+,34+,35-/m0/s1

AuxInfo 1/1/N:29,30,31,27,28,25,24,26,33,3,4,6,5,7,11,10,8,12,9,34,32,35,17,13,15,14,18,2,16,1,23,21,20,22,19,36,38,41,37,39,40,42,43/E:(2,3)(4,5)(37,38)(40,41)/F:29,30,31,27,28,25,24,26,33,3,4,6,5,7,11,10,8,12,9,34,32,35,17,13,15,14,18,2,16,1,23,21,20,22,19,36,41,38,37,39,40,42,43/E:(2,3)(4,5)(40,41)/CRV:43.6/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s6;;s5;s7;s9;s3;s4;s5;s13;s6s16;s7;s1s8s9s16;s12s13;s11s14s15;s10s14s20;s15s18;s20;s21;s22;s23;s23;;;;s2;s29;s33;s17s30s31;s1s32;d1;d2;;;s2;s18;s34d39d40s42;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;s36;s41;/rC:;.5,2.5981,0;-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;-11.2432,-7.1925,0;-.319,-5.1018,0;1.0778,-5.323,0;0,1.7321,0;-10.5485,-6.4731,0;-9.8538,-5.7538,0;.49,-4.514,0;-.5,.866,0;1,0,0;1.5,2.5981,0;-8.4398,-5.7291,0;-9.8785,-4.3398,0;0,3.4641,0;-8.4645,-4.3151,0;-9.1592,-5.0344,0;-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;-11.6028,-6.8451,0;-10.8835,-7.5398,0;-11.5905,-7.5521,0;-.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;.433,1.4821,0;-.433,1.9821,0;-10.1888,-6.8204,0;-10.9082,-6.1258,0;-9.4942,-6.1011,0;-10.2135,-5.4064,0;.8945,-4.2201,0;-1,.866,0;.25,3.8971,0;

Duplicates CHEMBL5186465

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186465.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186465.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186465.sdf

Formula	C₃₅H₅₉NO₆S
MW	621.91
InChIKey	FNJCHSLVJQBHCF-HQWBRPTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	43
Number_Rings	5
Number_Bonds	106
Rotat_Bonds	10
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	7.42
logP	8.5214
PSA	118.15
MR	173.312
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.36303
PM7_Total_Energy_ev	-7232.95739
PM7_Electronic_Energy_ev	-87752.91007
PM7_Dipole_Debye	5.75036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.813
PM7_LUMO_Energy_ev	0.593
PM7_COSMO_Area_square_ang	573.82
PM7_COSMO_Volue_cubic_ang	788.77
PM7_Electron_Affinity_ev	-0.593
PM7_Ionization_Energy_ev	9.813
PM7_Energy_Gap_ev	10.406
PM7_Global_Hardness_ev	5.203
PM7_Global_Softness_ev	0.19219680953296175
PM7_Chemical_Potential_ev	-4.61
PM7_Electronigativity_ev	4.61
PM7_Back_Donation_Energy_ev	-1.30075
PM7_Electrophilicity_ev	2.0422929079377283
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})-1-isopropyl-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-propylsulfonyloxy-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]acetic acid
SMILES	C(=O)(C12CCC(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OS(=O)(=O)CCC)C)C(C)C)NCC(=O)O
Canonical_SMILES	CCCS(=O)(=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)NCC(=O)O)C)C
InChI	1/C35H59NO6S/c1-9-20-43(40,41)42-27-14-15-32(6)25(31(27,4)5)13-16-34(8)26(32)11-10-24-29-23(22(2)3)12-17-35(29,19-18-33(24,34)7)30(39)36-21-28(37)38/h22-27,29H,9-21H2,1-8H3,(H,36,39)(H,37,38)/f/h36-37H
InChI_3D	1S/C35H59NO6S/c1-9-20-43(40,41)42-27-14-15-32(6)25(31(27,4)5)13-16-34(8)26(32)11-10-24-29-23(22(2)3)12-17-35(29,19-18-33(24,34)7)30(39)36-21-28(37)38/h22-27,29H,9-21H2,1-8H3,(H,36,39)(H,37,38)/t23-,24+,25-,26+,27+,29+,32-,33+,34+,35-/m0/s1
AuxInfo	1/1/N:29,30,31,27,28,25,24,26,33,3,4,6,5,7,11,10,8,12,9,34,32,35,17,13,15,14,18,2,16,1,23,21,20,22,19,36,38,41,37,39,40,42,43/E:(2,3)(4,5)(37,38)(40,41)/F:29,30,31,27,28,25,24,26,33,3,4,6,5,7,11,10,8,12,9,34,32,35,17,13,15,14,18,2,16,1,23,21,20,22,19,36,41,38,37,39,40,42,43/E:(2,3)(4,5)(40,41)/CRV:43.6/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;;s6;;s5;s7;s9;s3;s4;s5;s13;s6s16;s7;s1s8s9s16;s12s13;s11s14s15;s10s14s20;s15s18;s20;s21;s22;s23;s23;;;;s2;s29;s33;s17s30s31;s1s32;d1;d2;;;s2;s18;s34d39d40s42;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;s36;s41;/rC:;.5,2.5981,0;-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;-11.2432,-7.1925,0;-.319,-5.1018,0;1.0778,-5.323,0;0,1.7321,0;-10.5485,-6.4731,0;-9.8538,-5.7538,0;.49,-4.514,0;-.5,.866,0;1,0,0;1.5,2.5981,0;-8.4398,-5.7291,0;-9.8785,-4.3398,0;0,3.4641,0;-8.4645,-4.3151,0;-9.1592,-5.0344,0;-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;-11.6028,-6.8451,0;-10.8835,-7.5398,0;-11.5905,-7.5521,0;-.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;.433,1.4821,0;-.433,1.9821,0;-10.1888,-6.8204,0;-10.9082,-6.1258,0;-9.4942,-6.1011,0;-10.2135,-5.4064,0;.8945,-4.2201,0;-1,.866,0;.25,3.8971,0;
Duplicates	CHEMBL5186465
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186465.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186465.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186465.sdf