CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190195_s0 (2532370)

Formula C₃₂H₃₉N₃O₆S

MW 593.74

InChIKey TWAUODWXBHXXCQ-KBLJREEBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 42

Number_Rings 3

Number_Bonds 83

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.35

logP 6.7148

PSA 153.04

MR 161.545

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.37427

PM7_Total_Energy_ev -6965.10298

PM7_Electronic_Energy_ev -77515.80766

PM7_Dipole_Debye 6.24158

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.199

PM7_LUMO_Energy_ev -0.215

PM7_COSMO_Area_square_ang 541.84

PM7_COSMO_Volue_cubic_ang 728.7

PM7_Electron_Affinity_ev 0.215

PM7_Ionization_Energy_ev 9.199

PM7_Energy_Gap_ev 8.984

PM7_Global_Hardness_ev 4.492

PM7_Global_Softness_ev 0.2226179875333927

PM7_Chemical_Potential_ev -4.707

PM7_Electronigativity_ev 4.707

PM7_Back_Donation_Energy_ev -1.123

PM7_Electrophilicity_ev 2.4661452582368657

OPENEYE_Name benzyl ~{N}-[(1~{R},4~{R},5~{S})-1-benzyl-5-methyl-2-oxo-4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]heptyl]carbamate

SMILES c1ccc(cc1)CC(C(=O)CC(C(=O)NCCc2ccc(cc2)S(=O)(=O)N)C(C)CC)NC(=O)OCc3ccccc3

Canonical_SMILES CC[C@@H]([C@H](C(=O)NCCc1ccc(cc1)S(=O)(=O)N)CC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C

InChI 1/C32H39N3O6S/c1-3-23(2)28(31(37)34-19-18-24-14-16-27(17-15-24)42(33,39)40)21-30(36)29(20-25-10-6-4-7-11-25)35-32(38)41-22-26-12-8-5-9-13-26/h4-17,23,28-29H,3,18-22H2,1-2H3,(H,34,37)(H,35,38)(H2,33,39,40)/f/h34-35H,33H2

InChI_3D 1S/C32H39N3O6S/c1-3-23(2)28(31(37)34-19-18-24-14-16-27(17-15-24)42(33,39)40)21-30(36)29(20-25-10-6-4-7-11-25)35-32(38)41-22-26-12-8-5-9-13-26/h4-17,23,28-29H,3,18-22H2,1-2H3,(H,34,37)(H,35,38)(H2,33,39,40)/t23-,28+,29+/m0/s1

AuxInfo 1/1/N:22,23,28,1,2,3,4,5,6,7,8,9,10,11,12,13,14,24,29,25,27,26,32,16,15,17,18,31,30,19,20,21,33,34,35,36,37,38,39,40,41,42/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(39,40)/F:m/E:m/CRV:42.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;;;;;;s16;s15;s17;s19;s22;s24;s19s25;s20s27;s23s28s31;;s20s29;s21s30;d19;d20;d21;;;s21s26;s18s33d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s33;s34;s35;/rC:;-4.3391,9.2656,0;-.8675,.4975,0;.8675,.4975,0;-4.342,8.2656,0;-3.4745,9.7681,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4715,7.763,0;-2.604,9.2655,0;6.3272,3.9924,0;7.1947,5.495,0;7.1978,3.4898,0;8.0653,4.9924,0;0,2.0104,0;6.3301,4.9925,0;-2.5981,8.2604,0;8.0712,3.9873,0;1,4.7604,0;2.866,5.9925,0;-.866,6.2604,0;3.5,9.0905,0;1.634,7.8585,0;5.4641,5.4925,0;0,3.7604,0;-1.7321,7.7604,0;1.5,5.6264,0;3,8.2245,0;4.5981,5.9925,0;0,4.7604,0;2,6.4925,0;2.5,7.3585,0;9.8032,2.9873,0;3.7321,6.4925,0;0,5.7604,0;1.5,3.8944,0;2.866,4.9925,0;-1.7321,5.7604,0;8.4372,2.6212,0;9.4372,4.3533,0;-.866,7.2604,0;8.9372,3.4873,0;0,-.5,0;-4.7721,9.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7754,8.0162,0;-3.4753,10.2681,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.473,7.263,0;-2.1717,9.5168,0;5.8938,3.7431,0;7.194,5.995,0;7.1963,2.9898,0;8.4975,5.2437,0;3.067,9.3405,0;3.933,8.8405,0;3.75,9.5235,0;1.384,7.4255,0;1.884,8.2915,0;1.201,8.1085,0;5.2141,5.0594,0;5.7141,5.9255,0;-.5,3.7604,0;.5,3.7604,0;-1.9821,7.3274,0;-1.4821,8.1934,0;1.067,5.8764,0;1.933,5.3764,0;3.433,7.9745,0;2.567,8.4745,0;4.3481,5.5594,0;4.8481,6.4255,0;-.5,4.7604,0;1.567,6.7425,0;2.933,7.1085,0;9.8032,2.4873,0;10.2362,3.2373,0;3.7321,6.9925,0;.433,6.0104,0;

Duplicates CHEMBL5190195_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190195_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190195_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190195_s0.sdf

Formula	C₃₂H₃₉N₃O₆S
MW	593.74
InChIKey	TWAUODWXBHXXCQ-KBLJREEBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	42
Number_Rings	3
Number_Bonds	83
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.35
logP	6.7148
PSA	153.04
MR	161.545
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.37427
PM7_Total_Energy_ev	-6965.10298
PM7_Electronic_Energy_ev	-77515.80766
PM7_Dipole_Debye	6.24158
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.199
PM7_LUMO_Energy_ev	-0.215
PM7_COSMO_Area_square_ang	541.84
PM7_COSMO_Volue_cubic_ang	728.7
PM7_Electron_Affinity_ev	0.215
PM7_Ionization_Energy_ev	9.199
PM7_Energy_Gap_ev	8.984
PM7_Global_Hardness_ev	4.492
PM7_Global_Softness_ev	0.2226179875333927
PM7_Chemical_Potential_ev	-4.707
PM7_Electronigativity_ev	4.707
PM7_Back_Donation_Energy_ev	-1.123
PM7_Electrophilicity_ev	2.4661452582368657
OPENEYE_Name	benzyl ~{N}-[(1~{R},4~{R},5~{S})-1-benzyl-5-methyl-2-oxo-4-[2-(4-sulfamoylphenyl)ethylcarbamoyl]heptyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)CC(C(=O)NCCc2ccc(cc2)S(=O)(=O)N)C(C)CC)NC(=O)OCc3ccccc3
Canonical_SMILES	CC[C@@H]([C@H](C(=O)NCCc1ccc(cc1)S(=O)(=O)N)CC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C
InChI	1/C32H39N3O6S/c1-3-23(2)28(31(37)34-19-18-24-14-16-27(17-15-24)42(33,39)40)21-30(36)29(20-25-10-6-4-7-11-25)35-32(38)41-22-26-12-8-5-9-13-26/h4-17,23,28-29H,3,18-22H2,1-2H3,(H,34,37)(H,35,38)(H2,33,39,40)/f/h34-35H,33H2
InChI_3D	1S/C32H39N3O6S/c1-3-23(2)28(31(37)34-19-18-24-14-16-27(17-15-24)42(33,39)40)21-30(36)29(20-25-10-6-4-7-11-25)35-32(38)41-22-26-12-8-5-9-13-26/h4-17,23,28-29H,3,18-22H2,1-2H3,(H,34,37)(H,35,38)(H2,33,39,40)/t23-,28+,29+/m0/s1
AuxInfo	1/1/N:22,23,28,1,2,3,4,5,6,7,8,9,10,11,12,13,14,24,29,25,27,26,32,16,15,17,18,31,30,19,20,21,33,34,35,36,37,38,39,40,41,42/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(39,40)/F:m/E:m/CRV:42.6/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;d7s8;s11d12;d9s10;s13d14;;;;;;s16;s15;s17;s19;s22;s24;s19s25;s20s27;s23s28s31;;s20s29;s21s30;d19;d20;d21;;;s21s26;s18s33d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s33;s34;s35;/rC:;-4.3391,9.2656,0;-.8675,.4975,0;.8675,.4975,0;-4.342,8.2656,0;-3.4745,9.7681,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4715,7.763,0;-2.604,9.2655,0;6.3272,3.9924,0;7.1947,5.495,0;7.1978,3.4898,0;8.0653,4.9924,0;0,2.0104,0;6.3301,4.9925,0;-2.5981,8.2604,0;8.0712,3.9873,0;1,4.7604,0;2.866,5.9925,0;-.866,6.2604,0;3.5,9.0905,0;1.634,7.8585,0;5.4641,5.4925,0;0,3.7604,0;-1.7321,7.7604,0;1.5,5.6264,0;3,8.2245,0;4.5981,5.9925,0;0,4.7604,0;2,6.4925,0;2.5,7.3585,0;9.8032,2.9873,0;3.7321,6.4925,0;0,5.7604,0;1.5,3.8944,0;2.866,4.9925,0;-1.7321,5.7604,0;8.4372,2.6212,0;9.4372,4.3533,0;-.866,7.2604,0;8.9372,3.4873,0;0,-.5,0;-4.7721,9.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7754,8.0162,0;-3.4753,10.2681,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.473,7.263,0;-2.1717,9.5168,0;5.8938,3.7431,0;7.194,5.995,0;7.1963,2.9898,0;8.4975,5.2437,0;3.067,9.3405,0;3.933,8.8405,0;3.75,9.5235,0;1.384,7.4255,0;1.884,8.2915,0;1.201,8.1085,0;5.2141,5.0594,0;5.7141,5.9255,0;-.5,3.7604,0;.5,3.7604,0;-1.9821,7.3274,0;-1.4821,8.1934,0;1.067,5.8764,0;1.933,5.3764,0;3.433,7.9745,0;2.567,8.4745,0;4.3481,5.5594,0;4.8481,6.4255,0;-.5,4.7604,0;1.567,6.7425,0;2.933,7.1085,0;9.8032,2.4873,0;10.2362,3.2373,0;3.7321,6.9925,0;.433,6.0104,0;
Duplicates	CHEMBL5190195_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190195_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190195_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190195_s0.sdf