CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196962 (2539808)

Formula C₂₂H₁₉N₃O₃S

MW 405.47

InChIKey OVOAFERDFPMWEV-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 5.0351

PSA 100.3

MR 112.107

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.70908

PM7_Total_Energy_ev -4578.99084

PM7_Electronic_Energy_ev -34517.06978

PM7_Dipole_Debye 3.35907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.4

PM7_LUMO_Energy_ev -1.217

PM7_COSMO_Area_square_ang 418.99

PM7_COSMO_Volue_cubic_ang 459.89

PM7_Electron_Affinity_ev 1.217

PM7_Ionization_Energy_ev 9.4

PM7_Energy_Gap_ev 8.183

PM7_Global_Hardness_ev 4.0915

PM7_Global_Softness_ev 0.24440914090186974

PM7_Chemical_Potential_ev -5.3085

PM7_Electronigativity_ev 5.3085

PM7_Back_Donation_Energy_ev -1.022875

PM7_Electrophilicity_ev 3.443745845044605

OPENEYE_Name ~{N}-benzyl-5-(4-methylsulfonylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide

SMILES c1ccc(cc1)CNC(=O)c2cc3cc(cnc3[nH]2)c4ccc(cc4)S(=O)(=O)C

Canonical_SMILES O=C(c1cc2c([nH]1)ncc(c2)c1ccc(cc1)S(=O)(=O)C)NCc1ccccc1

InChI 1/C22H19N3O3S/c1-29(27,28)19-9-7-16(8-10-19)18-11-17-12-20(25-21(17)23-14-18)22(26)24-13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,23,25)(H,24,26)/f/h24-25H

InChI_3D 1S/C22H19N3O3S/c1-29(27,28)19-9-7-16(8-10-19)18-11-17-12-20(25-21(17)23-14-18)22(26)24-13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,23,25)(H,24,26)

AuxInfo 1/1/N:21,1,2,3,6,7,4,5,8,9,10,11,22,12,16,14,13,15,17,18,19,20,23,25,24,26,27,28,29/E:(3,4)(5,6)(7,8)(9,10)(27,28)/F:m/E:m/CRV:29.6/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;d10s11;s4d5;s10d12s14;d6s7;s8d9;d11;s13;s18;;s16;s12d19;s18s19;s20s22;d20;;;s17s21d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s24;s25;/rC:8.7962,1.3685,0;8.2987,.501,0;8.2986,2.236,0;-.8675,2.5033,0;-1.7306,.9982,0;7.2935,.501,0;7.2934,2.236,0;-1.7395,3.0034,0;-2.6026,1.4983,0;.868,1.5137,0;2.6938,1.3168,0;;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;6.7857,1.3684,0;-2.6115,2.5034,0;3.2858,.5022,0;1.736,-.0013,0;4.2858,.5023,0;-4.3464,3.4984,0;5.7857,1.3684,0;.868,-.4979,0;2.6938,-.3126,0;4.7857,1.3683,0;4.7859,-.3637,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;9.2962,1.3686,0;8.5494,.0684,0;8.5492,2.6687,0;-.4348,2.7539,0;-1.7284,.4982,0;7.0448,.0672,0;7.0447,2.6697,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;2.8483,1.7923,0;-.4327,-.2506,0;-4.0977,3.9321,0;-4.7801,3.7471,0;-4.5951,3.0646,0;5.7858,.8684,0;5.7857,1.8684,0;2.8483,-.7881,0;4.5357,1.8013,0;

Duplicates CHEMBL5196962

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196962.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196962.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196962.sdf

Formula	C₂₂H₁₉N₃O₃S
MW	405.47
InChIKey	OVOAFERDFPMWEV-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	5.0351
PSA	100.3
MR	112.107
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.70908
PM7_Total_Energy_ev	-4578.99084
PM7_Electronic_Energy_ev	-34517.06978
PM7_Dipole_Debye	3.35907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.4
PM7_LUMO_Energy_ev	-1.217
PM7_COSMO_Area_square_ang	418.99
PM7_COSMO_Volue_cubic_ang	459.89
PM7_Electron_Affinity_ev	1.217
PM7_Ionization_Energy_ev	9.4
PM7_Energy_Gap_ev	8.183
PM7_Global_Hardness_ev	4.0915
PM7_Global_Softness_ev	0.24440914090186974
PM7_Chemical_Potential_ev	-5.3085
PM7_Electronigativity_ev	5.3085
PM7_Back_Donation_Energy_ev	-1.022875
PM7_Electrophilicity_ev	3.443745845044605
OPENEYE_Name	~{N}-benzyl-5-(4-methylsulfonylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILES	c1ccc(cc1)CNC(=O)c2cc3cc(cnc3[nH]2)c4ccc(cc4)S(=O)(=O)C
Canonical_SMILES	O=C(c1cc2c([nH]1)ncc(c2)c1ccc(cc1)S(=O)(=O)C)NCc1ccccc1
InChI	1/C22H19N3O3S/c1-29(27,28)19-9-7-16(8-10-19)18-11-17-12-20(25-21(17)23-14-18)22(26)24-13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,23,25)(H,24,26)/f/h24-25H
InChI_3D	1S/C22H19N3O3S/c1-29(27,28)19-9-7-16(8-10-19)18-11-17-12-20(25-21(17)23-14-18)22(26)24-13-15-5-3-2-4-6-15/h2-12,14H,13H2,1H3,(H,23,25)(H,24,26)
AuxInfo	1/1/N:21,1,2,3,6,7,4,5,8,9,10,11,22,12,16,14,13,15,17,18,19,20,23,25,24,26,27,28,29/E:(3,4)(5,6)(7,8)(9,10)(27,28)/F:m/E:m/CRV:29.6/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;d10s11;s4d5;s10d12s14;d6s7;s8d9;d11;s13;s18;;s16;s12d19;s18s19;s20s22;d20;;;s17s21d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s24;s25;/rC:8.7962,1.3685,0;8.2987,.501,0;8.2986,2.236,0;-.8675,2.5033,0;-1.7306,.9982,0;7.2935,.501,0;7.2934,2.236,0;-1.7395,3.0034,0;-2.6026,1.4983,0;.868,1.5137,0;2.6938,1.3168,0;;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;6.7857,1.3684,0;-2.6115,2.5034,0;3.2858,.5022,0;1.736,-.0013,0;4.2858,.5023,0;-4.3464,3.4984,0;5.7857,1.3684,0;.868,-.4979,0;2.6938,-.3126,0;4.7857,1.3683,0;4.7859,-.3637,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;9.2962,1.3686,0;8.5494,.0684,0;8.5492,2.6687,0;-.4348,2.7539,0;-1.7284,.4982,0;7.0448,.0672,0;7.0447,2.6697,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;2.8483,1.7923,0;-.4327,-.2506,0;-4.0977,3.9321,0;-4.7801,3.7471,0;-4.5951,3.0646,0;5.7858,.8684,0;5.7857,1.8684,0;2.8483,-.7881,0;4.5357,1.8013,0;
Duplicates	CHEMBL5196962
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196962.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196962.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196962.sdf