CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100089_p0 (91)

Formula C₃₈H₅₂N₄O₇S₂

MW 740.97

InChIKey YLHWBQKQACUIES-SQBIMTKRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 51

Number_Rings 5

Number_Bonds 107

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 11

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 4.21

logP 6.6873

PSA 178.74

MR 204.028

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.23043

PM7_Total_Energy_ev -8536.18975

PM7_Electronic_Energy_ev -111936.39602

PM7_Dipole_Debye 4.7994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -0.892

PM7_COSMO_Area_square_ang 596.57

PM7_COSMO_Volue_cubic_ang 905.38

PM7_Electron_Affinity_ev 0.892

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -4.835

PM7_Electronigativity_ev 4.835

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 2.9643957646462087

OPENEYE_Name (2~{S},3~{S},4~{a}~{S},8~{a}~{S})-~{N}-~{tert}-butyl-2-[(2~{R},3~{S})-2-hydroxy-3-[[(2~{S})-2-(methanesulfonamido)-3-(2-naphthylsulfonyl)propanoyl]amino]-4-phenyl-butyl]-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinoline-3-carboxamide

SMILES c1ccc(cc1)CC(C(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)NC(=O)C(CS(=O)(=O)c4ccc5ccccc5c4)NS(=O)(=O)C

Canonical_SMILES O[C@@H]([C@@H](NC(=O)[C@@H](CS(=O)(=O)c1ccc2c(c1)cccc2)NS(=O)(=O)C)Cc1ccccc1)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C

InChI 1/C38H52N4O7S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-50(4,46)47)25-51(48,49)31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/f/h39-40H

InChI_3D 1S/C38H52N4O7S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-50(4,46)47)25-51(48,49)31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/t29-,30+,32-,33+,34-,35+/m0/s1

AuxInfo 1/1/N:28,29,30,31,1,4,5,2,3,19,20,9,10,6,7,21,22,8,11,32,12,23,24,33,34,15,13,14,26,27,16,36,35,25,37,18,17,38,41,40,42,39,49,44,43,47,48,45,46,51,50/E:(1,2,3)(6,7)(12,13)(46,47)(48,49)/F:m/E:m/CRV:50.6,51.6/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;;;s19;s19;s20;;;s17s23;s21s23;s22s24s26;;;;;s15;;;s18s34;s32;s33s36;s28s29s30;s24s25s33;s17s38;s18s36;s35;d17;d18;;;;;s37;s16s34d45d46;s31s42d47d48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s40;s41;s42;s49;/rC:4.7557,6.3428,0;13.3201,-1.8831,0;13.8274,-1.0147,0;4.2486,5.4809,0;5.7557,6.3404,0;12.3196,-1.8752,0;13.3341,-.1385,0;10.8201,-1.0006,0;4.7465,4.6077,0;6.2537,5.4672,0;10.3208,-.1286,0;11.8369,.7348,0;11.8202,-1.007,0;12.3285,-.1392,0;5.7516,4.5964,0;10.8292,.7391,0;5.2055,.2877,0;8.4744,2.8498,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;5.1505,-2.3575,0;4.5595,-1.0727,0;6.4353,-1.7665,0;10.2224,5.8405,0;6.247,3.7277,0;5.005,1.8683,0;9.8384,2.4765,0;9.3431,3.3452,0;6.7424,2.8591,0;5.8737,2.3637,0;5.4974,-1.4196,0;3.4848,1.0014,0;5.8443,-.4817,0;7.611,3.3544,0;10.2117,3.8406,0;5.5523,1.2256,0;8.469,1.8498,0;11.2025,2.1032,0;9.4651,1.1125,0;9.2171,4.8459,0;11.2171,4.8352,0;6.369,1.495,0;10.3338,1.6078,0;10.2171,4.8405,0;4.508,6.7771,0;13.5673,-2.3177,0;14.3274,-1.0187,0;3.7486,5.4843,0;6.0074,6.7724,0;12.0676,-2.307,0;13.5863,.2932,0;10.568,-1.4324,0;4.4929,4.1768,0;6.7537,5.466,0;9.8208,-.1261,0;12.0902,1.1659,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;1.3047,.2511,0;2.174,.7581,0;4.6816,-2.1841,0;5.6195,-2.5309,0;4.9771,-2.8265,0;4.3861,-1.5417,0;4.7329,-.6038,0;4.0905,-.8993,0;6.2619,-2.2354,0;6.6088,-1.2975,0;6.9043,-1.9399,0;9.7224,5.8432,0;10.7224,5.8379,0;10.2251,6.3405,0;5.8126,3.48,0;6.6813,3.9754,0;4.7573,2.3026,0;5.2527,1.434,0;9.4041,2.2288,0;10.2728,2.7242,0;9.0954,3.7795,0;6.99,2.4247,0;5.626,2.798,0;6.3371,-.3974,0;7.6137,3.8544,0;10.6434,3.5883,0;6.869,1.4923,0;

Duplicates CHEMBL100089_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100089_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100089_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100089_p0.sdf

Formula	C₃₈H₅₂N₄O₇S₂
MW	740.97
InChIKey	YLHWBQKQACUIES-SQBIMTKRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	51
Number_Rings	5
Number_Bonds	107
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	11
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	4.21
logP	6.6873
PSA	178.74
MR	204.028
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.23043
PM7_Total_Energy_ev	-8536.18975
PM7_Electronic_Energy_ev	-111936.39602
PM7_Dipole_Debye	4.7994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-0.892
PM7_COSMO_Area_square_ang	596.57
PM7_COSMO_Volue_cubic_ang	905.38
PM7_Electron_Affinity_ev	0.892
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-4.835
PM7_Electronigativity_ev	4.835
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	2.9643957646462087
OPENEYE_Name	(2~{S},3~{S},4~{a}~{S},8~{a}~{S})-~{N}-~{tert}-butyl-2-[(2~{R},3~{S})-2-hydroxy-3-[[(2~{S})-2-(methanesulfonamido)-3-(2-naphthylsulfonyl)propanoyl]amino]-4-phenyl-butyl]-3,4,4~{a},5,6,7,8,8~{a}-octahydro-1~{H}-isoquinoline-3-carboxamide
SMILES	c1ccc(cc1)CC(C(CN2CC3CCCCC3CC2C(=O)NC(C)(C)C)O)NC(=O)C(CS(=O)(=O)c4ccc5ccccc5c4)NS(=O)(=O)C
Canonical_SMILES	O[C@@H]([C@@H](NC(=O)[C@@H](CS(=O)(=O)c1ccc2c(c1)cccc2)NS(=O)(=O)C)Cc1ccccc1)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChI	1/C38H52N4O7S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-50(4,46)47)25-51(48,49)31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/f/h39-40H
InChI_3D	1S/C38H52N4O7S2/c1-38(2,3)40-37(45)34-22-29-16-10-11-17-30(29)23-42(34)24-35(43)32(20-26-12-6-5-7-13-26)39-36(44)33(41-50(4,46)47)25-51(48,49)31-19-18-27-14-8-9-15-28(27)21-31/h5-9,12-15,18-19,21,29-30,32-35,41,43H,10-11,16-17,20,22-25H2,1-4H3,(H,39,44)(H,40,45)/t29-,30+,32-,33+,34-,35+/m0/s1
AuxInfo	1/1/N:28,29,30,31,1,4,5,2,3,19,20,9,10,6,7,21,22,8,11,32,12,23,24,33,34,15,13,14,26,27,16,36,35,25,37,18,17,38,41,40,42,39,49,44,43,47,48,45,46,51,50/E:(1,2,3)(6,7)(12,13)(46,47)(48,49)/F:m/E:m/CRV:50.6,51.6/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;;s4;d5;d8;;d6s8;d7s12s13;d9s10;s11d12;;;;s19;s19;s20;;;s17s23;s21s23;s22s24s26;;;;;s15;;;s18s34;s32;s33s36;s28s29s30;s24s25s33;s17s38;s18s36;s35;d17;d18;;;;;s37;s16s34d45d46;s31s42d47d48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s40;s41;s42;s49;/rC:4.7557,6.3428,0;13.3201,-1.8831,0;13.8274,-1.0147,0;4.2486,5.4809,0;5.7557,6.3404,0;12.3196,-1.8752,0;13.3341,-.1385,0;10.8201,-1.0006,0;4.7465,4.6077,0;6.2537,5.4672,0;10.3208,-.1286,0;11.8369,.7348,0;11.8202,-1.007,0;12.3285,-.1392,0;5.7516,4.5964,0;10.8292,.7391,0;5.2055,.2877,0;8.4744,2.8498,0;;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;5.1505,-2.3575,0;4.5595,-1.0727,0;6.4353,-1.7665,0;10.2224,5.8405,0;6.247,3.7277,0;5.005,1.8683,0;9.8384,2.4765,0;9.3431,3.3452,0;6.7424,2.8591,0;5.8737,2.3637,0;5.4974,-1.4196,0;3.4848,1.0014,0;5.8443,-.4817,0;7.611,3.3544,0;10.2117,3.8406,0;5.5523,1.2256,0;8.469,1.8498,0;11.2025,2.1032,0;9.4651,1.1125,0;9.2171,4.8459,0;11.2171,4.8352,0;6.369,1.495,0;10.3338,1.6078,0;10.2171,4.8405,0;4.508,6.7771,0;13.5673,-2.3177,0;14.3274,-1.0187,0;3.7486,5.4843,0;6.0074,6.7724,0;12.0676,-2.307,0;13.5863,.2932,0;10.568,-1.4324,0;4.4929,4.1768,0;6.7537,5.466,0;9.8208,-.1261,0;12.0902,1.1659,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9211,0;-.1729,1.4781,0;1.1923,-.8822,0;.55,-.8829,0;.5486,1.9009,0;1.1928,1.9009,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;1.3047,.2511,0;2.174,.7581,0;4.6816,-2.1841,0;5.6195,-2.5309,0;4.9771,-2.8265,0;4.3861,-1.5417,0;4.7329,-.6038,0;4.0905,-.8993,0;6.2619,-2.2354,0;6.6088,-1.2975,0;6.9043,-1.9399,0;9.7224,5.8432,0;10.7224,5.8379,0;10.2251,6.3405,0;5.8126,3.48,0;6.6813,3.9754,0;4.7573,2.3026,0;5.2527,1.434,0;9.4041,2.2288,0;10.2728,2.7242,0;9.0954,3.7795,0;6.99,2.4247,0;5.626,2.798,0;6.3371,-.3974,0;7.6137,3.8544,0;10.6434,3.5883,0;6.869,1.4923,0;
Duplicates	CHEMBL100089_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100089_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100089_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100089_p0.sdf