CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198932 (2541885)

Formula C₂₂H₂₉N₃O₅S

MW 447.55

InChIKey UDSLZFAOQYIGJL-GQYRCTTQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 4.8967

PSA 135.97

MR 117.63

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.57166

PM7_Total_Energy_ev -5306.52436

PM7_Electronic_Energy_ev -49266.95303

PM7_Dipole_Debye 4.33428

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.773

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 410.22

PM7_COSMO_Volue_cubic_ang 550.66

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 9.773

PM7_Energy_Gap_ev 9.489

PM7_Global_Hardness_ev 4.7445

PM7_Global_Softness_ev 0.21077036568658447

PM7_Chemical_Potential_ev -5.0285

PM7_Electronigativity_ev 5.0285

PM7_Back_Donation_Energy_ev -1.186125

PM7_Electrophilicity_ev 2.6647499473074086

OPENEYE_Name benzyl ~{N}-[(1~{R})-3-methyl-1-[2-(4-sulfamoylphenyl)ethylcarbamoyl]butyl]carbamate

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

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

InChI 1/C22H29N3O5S/c1-16(2)14-20(25-22(27)30-15-18-6-4-3-5-7-18)21(26)24-13-12-17-8-10-19(11-9-17)31(23,28)29/h3-11,16,20H,12-15H2,1-2H3,(H,24,26)(H,25,27)(H2,23,28,29)/f/h24-25H,23H2

InChI_3D 1S/C22H29N3O5S/c1-16(2)14-20(25-22(27)30-15-18-6-4-3-5-7-18)21(26)24-13-12-17-8-10-19(11-9-17)31(23,28)29/h3-11,16,20H,12-15H2,1-2H3,(H,24,26)(H,25,27)(H2,23,28,29)/t20-/m1/s1

AuxInfo 1/1/N:15,16,1,2,3,4,5,6,7,8,9,17,20,19,18,22,10,11,12,21,13,14,23,24,25,26,27,28,29,30,31/E:(1,2)(4,5)(6,7)(8,9)(10,11)(28,29)/F:m/E:m/CRV:31.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;s10;s11;;s17;s13s19;s15s16s19;;s13s20;s14s21;d13;d14;;;s14s18;s12s23d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.2295,1.6817,0;5.7321,2.5492,0;4.7321,.8112,0;6.2347,1.6787,0;4.732,2.5463,0;0,2.0104,0;5.7373,.8052,0;2.2321,5.1444,0;.866,4.5104,0;1.5981,8.2425,0;.2321,8.6085,0;4.232,3.4123,0;0,3.0104,0;1.2321,6.8764,0;3.7321,4.2783,0;1.7321,6.0104,0;.7321,7.7425,0;6.7373,-.9268,0;3.2321,5.1444,0;.866,5.5104,0;1.7321,4.2783,0;1.7321,4.0104,0;5.3712,-.5608,0;7.1033,.4392,0;0,4.0104,0;6.2373,-.0608,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7295,1.6824,0;5.9814,2.9826,0;4.4808,.3789,0;6.7347,1.6801,0;1.8481,7.8094,0;1.3481,8.6755,0;2.0311,8.4925,0;.6651,8.8585,0;-.201,8.3585,0;-.0179,9.0415,0;3.799,3.1623,0;4.6651,3.6623,0;-.5,3.0104,0;.5,3.0104,0;1.6651,7.1264,0;.799,6.6264,0;3.299,4.0283,0;4.1651,4.5283,0;2.1651,6.2604,0;.299,7.4925,0;6.4873,-1.3598,0;7.2373,-.9268,0;3.4821,5.5774,0;.433,5.7604,0;

Duplicates CHEMBL5198932

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198932.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198932.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198932.sdf

Formula	C₂₂H₂₉N₃O₅S
MW	447.55
InChIKey	UDSLZFAOQYIGJL-GQYRCTTQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	4.8967
PSA	135.97
MR	117.63
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.57166
PM7_Total_Energy_ev	-5306.52436
PM7_Electronic_Energy_ev	-49266.95303
PM7_Dipole_Debye	4.33428
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.773
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	410.22
PM7_COSMO_Volue_cubic_ang	550.66
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	9.773
PM7_Energy_Gap_ev	9.489
PM7_Global_Hardness_ev	4.7445
PM7_Global_Softness_ev	0.21077036568658447
PM7_Chemical_Potential_ev	-5.0285
PM7_Electronigativity_ev	5.0285
PM7_Back_Donation_Energy_ev	-1.186125
PM7_Electrophilicity_ev	2.6647499473074086
OPENEYE_Name	benzyl ~{N}-[(1~{R})-3-methyl-1-[2-(4-sulfamoylphenyl)ethylcarbamoyl]butyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NCCc2ccc(cc2)S(=O)(=O)N)CC(C)C
Canonical_SMILES	CC(C[C@H](C(=O)NCCc1ccc(cc1)S(=O)(=O)N)NC(=O)OCc1ccccc1)C
InChI	1/C22H29N3O5S/c1-16(2)14-20(25-22(27)30-15-18-6-4-3-5-7-18)21(26)24-13-12-17-8-10-19(11-9-17)31(23,28)29/h3-11,16,20H,12-15H2,1-2H3,(H,24,26)(H,25,27)(H2,23,28,29)/f/h24-25H,23H2
InChI_3D	1S/C22H29N3O5S/c1-16(2)14-20(25-22(27)30-15-18-6-4-3-5-7-18)21(26)24-13-12-17-8-10-19(11-9-17)31(23,28)29/h3-11,16,20H,12-15H2,1-2H3,(H,24,26)(H,25,27)(H2,23,28,29)/t20-/m1/s1
AuxInfo	1/1/N:15,16,1,2,3,4,5,6,7,8,9,17,20,19,18,22,10,11,12,21,13,14,23,24,25,26,27,28,29,30,31/E:(1,2)(4,5)(6,7)(8,9)(10,11)(28,29)/F:m/E:m/CRV:31.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;;;;;s10;s11;;s17;s13s19;s15s16s19;;s13s20;s14s21;d13;d14;;;s14s18;s12s23d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.2295,1.6817,0;5.7321,2.5492,0;4.7321,.8112,0;6.2347,1.6787,0;4.732,2.5463,0;0,2.0104,0;5.7373,.8052,0;2.2321,5.1444,0;.866,4.5104,0;1.5981,8.2425,0;.2321,8.6085,0;4.232,3.4123,0;0,3.0104,0;1.2321,6.8764,0;3.7321,4.2783,0;1.7321,6.0104,0;.7321,7.7425,0;6.7373,-.9268,0;3.2321,5.1444,0;.866,5.5104,0;1.7321,4.2783,0;1.7321,4.0104,0;5.3712,-.5608,0;7.1033,.4392,0;0,4.0104,0;6.2373,-.0608,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7295,1.6824,0;5.9814,2.9826,0;4.4808,.3789,0;6.7347,1.6801,0;1.8481,7.8094,0;1.3481,8.6755,0;2.0311,8.4925,0;.6651,8.8585,0;-.201,8.3585,0;-.0179,9.0415,0;3.799,3.1623,0;4.6651,3.6623,0;-.5,3.0104,0;.5,3.0104,0;1.6651,7.1264,0;.799,6.6264,0;3.299,4.0283,0;4.1651,4.5283,0;2.1651,6.2604,0;.299,7.4925,0;6.4873,-1.3598,0;7.2373,-.9268,0;3.4821,5.5774,0;.433,5.7604,0;
Duplicates	CHEMBL5198932
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198932.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198932.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198932.sdf