CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198653 (2541581)

Formula C₂₂H₁₉N₃O₄S

MW 421.47

InChIKey UTSRKDOJHYEOOZ-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.22

logP 4.6758

PSA 120.53

MR 113.298

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.80806

PM7_Total_Energy_ev -4874.36877

PM7_Electronic_Energy_ev -41118.30492

PM7_Dipole_Debye 4.53363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -0.997

PM7_COSMO_Area_square_ang 380.89

PM7_COSMO_Volue_cubic_ang 484.31

PM7_Electron_Affinity_ev 0.997

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 8.129

PM7_Global_Hardness_ev 4.0645

PM7_Global_Softness_ev 0.24603272235207282

PM7_Chemical_Potential_ev -5.0615

PM7_Electronigativity_ev 5.0615

PM7_Back_Donation_Energy_ev -1.016125

PM7_Electrophilicity_ev 3.1515293701562306

OPENEYE_Name (2~{S})-3-phenyl-2-[[4-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)NS(=O)(=O)c2ccc(cc2)c3ccnc4c3cc[nH]4

Canonical_SMILES OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)c1ccnc2c1cc[nH]2)Cc1ccccc1

InChI 1/C22H19N3O4S/c26-22(27)20(14-15-4-2-1-3-5-15)25-30(28,29)17-8-6-16(7-9-17)18-10-12-23-21-19(18)11-13-24-21/h1-13,20,25H,14H2,(H,23,24)(H,26,27)/f/h24,26H

InChI_3D 1S/C22H19N3O4S/c26-22(27)20(14-15-4-2-1-3-5-15)25-30(28,29)17-8-6-16(7-9-17)18-10-12-23-21-19(18)11-13-24-21/h1-13,20,25H,14H2,(H,23,24)(H,26,27)/t20-/m0/s1

AuxInfo 1/1/N:1,2,3,6,7,4,5,8,9,10,11,12,13,21,17,15,18,16,14,22,19,20,23,24,25,26,29,27,28,30/E:(2,3)(4,5)(6,7)(8,9)(26,27)(28,29)/F:1,2,3,6,7,4,5,8,9,10,11,12,13,21,17,15,18,16,14,22,19,20,23,24,25,29,26,27,28,30/E:(2,3)(4,5)(6,7)(8,9)(28,29)/CRV:30.6/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;d11;s11;s4d5;s10d14s15;d6s7;s8d9;s14;;s17;s20s21;s12d19;s13s19;s22;d20;;;s20;s18s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s24;s25;s29;/rC:5.2071,8.0235,0;5.21,7.0235,0;4.3425,8.526,0;.0005,2.0054,0;1.7355,2.0054,0;4.3395,6.5209,0;3.472,8.0234,0;.0005,3.0106,0;1.7355,3.0106,0;;2.6938,.311,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,1.5079,0;.868,.5079,0;3.4661,7.0183,0;.868,3.5183,0;1.736,-1.0071,0;1.234,6.8843,0;2.6001,6.5183,0;1.734,6.0183,0;.868,-1.5037,0;2.6938,-1.3184,0;.868,5.5183,0;1.734,7.7503,0;-.132,4.5183,0;1.868,4.5183,0;.234,6.8843,0;.868,4.5183,0;5.6401,8.2735,0;5.6434,6.7741,0;4.3433,9.026,0;-.4321,1.7548,0;2.1682,1.7548,0;4.341,6.0209,0;3.0397,8.2747,0;-.4332,3.2593,0;2.1692,3.2593,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;3.7858,-.5036,0;2.8501,6.0853,0;2.3501,6.9513,0;1.984,5.5853,0;2.8483,-1.7939,0;.435,5.7683,0;-.016,7.3173,0;

Duplicates CHEMBL5198653

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198653.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198653.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198653.sdf

Formula	C₂₂H₁₉N₃O₄S
MW	421.47
InChIKey	UTSRKDOJHYEOOZ-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.22
logP	4.6758
PSA	120.53
MR	113.298
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.80806
PM7_Total_Energy_ev	-4874.36877
PM7_Electronic_Energy_ev	-41118.30492
PM7_Dipole_Debye	4.53363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-0.997
PM7_COSMO_Area_square_ang	380.89
PM7_COSMO_Volue_cubic_ang	484.31
PM7_Electron_Affinity_ev	0.997
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	8.129
PM7_Global_Hardness_ev	4.0645
PM7_Global_Softness_ev	0.24603272235207282
PM7_Chemical_Potential_ev	-5.0615
PM7_Electronigativity_ev	5.0615
PM7_Back_Donation_Energy_ev	-1.016125
PM7_Electrophilicity_ev	3.1515293701562306
OPENEYE_Name	(2~{S})-3-phenyl-2-[[4-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)phenyl]sulfonylamino]propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NS(=O)(=O)c2ccc(cc2)c3ccnc4c3cc[nH]4
Canonical_SMILES	OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)c1ccnc2c1cc[nH]2)Cc1ccccc1
InChI	1/C22H19N3O4S/c26-22(27)20(14-15-4-2-1-3-5-15)25-30(28,29)17-8-6-16(7-9-17)18-10-12-23-21-19(18)11-13-24-21/h1-13,20,25H,14H2,(H,23,24)(H,26,27)/f/h24,26H
InChI_3D	1S/C22H19N3O4S/c26-22(27)20(14-15-4-2-1-3-5-15)25-30(28,29)17-8-6-16(7-9-17)18-10-12-23-21-19(18)11-13-24-21/h1-13,20,25H,14H2,(H,23,24)(H,26,27)/t20-/m0/s1
AuxInfo	1/1/N:1,2,3,6,7,4,5,8,9,10,11,12,13,21,17,15,18,16,14,22,19,20,23,24,25,26,29,27,28,30/E:(2,3)(4,5)(6,7)(8,9)(26,27)(28,29)/F:1,2,3,6,7,4,5,8,9,10,11,12,13,21,17,15,18,16,14,22,19,20,23,24,25,29,26,27,28,30/E:(2,3)(4,5)(6,7)(8,9)(28,29)/CRV:30.6/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;d11;s11;s4d5;s10d14s15;d6s7;s8d9;s14;;s17;s20s21;s12d19;s13s19;s22;d20;;;s20;s18s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s22;s24;s25;s29;/rC:5.2071,8.0235,0;5.21,7.0235,0;4.3425,8.526,0;.0005,2.0054,0;1.7355,2.0054,0;4.3395,6.5209,0;3.472,8.0234,0;.0005,3.0106,0;1.7355,3.0106,0;;2.6938,.311,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,1.5079,0;.868,.5079,0;3.4661,7.0183,0;.868,3.5183,0;1.736,-1.0071,0;1.234,6.8843,0;2.6001,6.5183,0;1.734,6.0183,0;.868,-1.5037,0;2.6938,-1.3184,0;.868,5.5183,0;1.734,7.7503,0;-.132,4.5183,0;1.868,4.5183,0;.234,6.8843,0;.868,4.5183,0;5.6401,8.2735,0;5.6434,6.7741,0;4.3433,9.026,0;-.4321,1.7548,0;2.1682,1.7548,0;4.341,6.0209,0;3.0397,8.2747,0;-.4332,3.2593,0;2.1692,3.2593,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;3.7858,-.5036,0;2.8501,6.0853,0;2.3501,6.9513,0;1.984,5.5853,0;2.8483,-1.7939,0;.435,5.7683,0;-.016,7.3173,0;
Duplicates	CHEMBL5198653
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198653.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198653.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198653.sdf