CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194572 (2537189)

Formula C₂₄H₂₃N₃O₃S

MW 433.52

InChIKey SYXMRSWDJRFBHO-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

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 4.31

logP 5.8137

PSA 100.3

MR 121.721

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.61283

PM7_Total_Energy_ev -4878.90165

PM7_Electronic_Energy_ev -39418.96667

PM7_Dipole_Debye 9.11839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev -1.009

PM7_COSMO_Area_square_ang 446.13

PM7_COSMO_Volue_cubic_ang 504.68

PM7_Electron_Affinity_ev 1.009

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -5.1695

PM7_Electronigativity_ev 5.1695

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 3.2116007991827904

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

SMILES c1ccc(cc1)CNC(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)S(=O)(=O)C(C)C

Canonical_SMILES O=C(c1c[nH]c2c1cc(cn2)c1ccc(cc1)S(=O)(=O)C(C)C)NCc1ccccc1

InChI 1/C24H23N3O3S/c1-16(2)31(29,30)20-10-8-18(9-11-20)19-12-21-22(15-26-23(21)25-14-19)24(28)27-13-17-6-4-3-5-7-17/h3-12,14-16H,13H2,1-2H3,(H,25,26)(H,27,28)/f/h26-27H

InChI_3D 1S/C24H23N3O3S/c1-16(2)31(29,30)20-10-8-18(9-11-20)19-12-21-22(15-26-23(21)25-14-19)24(28)27-13-17-6-4-3-5-7-17/h3-12,14-16H,13H2,1-2H3,(H,25,26)(H,27,28)

AuxInfo 1/1/N:21,22,1,2,3,6,7,4,5,8,9,10,23,11,12,24,17,14,15,18,13,16,19,20,25,26,27,28,29,30,31/E:(1,2)(4,5)(6,7)(8,9)(10,11)(29,30)/F:m/E:m/CRV:31.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;d10;s4d5;s10d11s14;d12s13;d6s7;s8d9;s13;s16;;;s17;s21s22;s11d19;s12s19;s20s23;d20;;;s18s24d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;s27;/rC:3.5732,6.8251,0;4.2444,6.0838,0;2.5944,6.62,0;-.8675,2.5033,0;-1.7306,.9982,0;3.9338,5.1279,0;2.2837,5.6641,0;-1.7395,3.0034,0;-2.6026,1.4983,0;.868,1.5137,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;2.6938,1.3168,0;2.9518,4.9131,0;-2.6115,2.5034,0;1.736,-.0013,0;3.0029,2.2678,0;-5.2139,3.9958,0;-4.8439,2.6309,0;2.6428,3.9621,0;-4.3464,3.4984,0;.868,-.4979,0;2.6938,-.3126,0;2.3337,3.011,0;3.981,2.4757,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;3.7277,7.3006,0;4.7334,6.1885,0;2.2604,6.9921,0;-.4348,2.7539,0;-1.7284,.4982,0;4.2694,4.7573,0;1.7943,5.5616,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;-.4327,-.2506,0;3.7858,.5022,0;-4.9651,4.4296,0;-5.4626,3.5621,0;-5.6476,4.2446,0;-4.4101,2.3821,0;-5.2776,2.8796,0;-5.0926,2.1971,0;3.1183,3.8075,0;2.1673,4.1166,0;-4.0977,3.9321,0;2.8483,-.7881,0;1.8447,2.9071,0;

Duplicates CHEMBL5194572

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194572.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194572.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194572.sdf

Formula	C₂₄H₂₃N₃O₃S
MW	433.52
InChIKey	SYXMRSWDJRFBHO-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
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	4.31
logP	5.8137
PSA	100.3
MR	121.721
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.61283
PM7_Total_Energy_ev	-4878.90165
PM7_Electronic_Energy_ev	-39418.96667
PM7_Dipole_Debye	9.11839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	-1.009
PM7_COSMO_Area_square_ang	446.13
PM7_COSMO_Volue_cubic_ang	504.68
PM7_Electron_Affinity_ev	1.009
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-5.1695
PM7_Electronigativity_ev	5.1695
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	3.2116007991827904
OPENEYE_Name	~{N}-benzyl-5-(4-isopropylsulfonylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-3-carboxamide
SMILES	c1ccc(cc1)CNC(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)S(=O)(=O)C(C)C
Canonical_SMILES	O=C(c1c[nH]c2c1cc(cn2)c1ccc(cc1)S(=O)(=O)C(C)C)NCc1ccccc1
InChI	1/C24H23N3O3S/c1-16(2)31(29,30)20-10-8-18(9-11-20)19-12-21-22(15-26-23(21)25-14-19)24(28)27-13-17-6-4-3-5-7-17/h3-12,14-16H,13H2,1-2H3,(H,25,26)(H,27,28)/f/h26-27H
InChI_3D	1S/C24H23N3O3S/c1-16(2)31(29,30)20-10-8-18(9-11-20)19-12-21-22(15-26-23(21)25-14-19)24(28)27-13-17-6-4-3-5-7-17/h3-12,14-16H,13H2,1-2H3,(H,25,26)(H,27,28)
AuxInfo	1/1/N:21,22,1,2,3,6,7,4,5,8,9,10,23,11,12,24,17,14,15,18,13,16,19,20,25,26,27,28,29,30,31/E:(1,2)(4,5)(6,7)(8,9)(10,11)(29,30)/F:m/E:m/CRV:31.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;d10;s4d5;s10d11s14;d12s13;d6s7;s8d9;s13;s16;;;s17;s21s22;s11d19;s12s19;s20s23;d20;;;s18s24d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;s27;/rC:3.5732,6.8251,0;4.2444,6.0838,0;2.5944,6.62,0;-.8675,2.5033,0;-1.7306,.9982,0;3.9338,5.1279,0;2.2837,5.6641,0;-1.7395,3.0034,0;-2.6026,1.4983,0;.868,1.5137,0;;3.2858,.5022,0;1.736,1.0058,0;-.8675,1.5033,0;0,1.0058,0;2.6938,1.3168,0;2.9518,4.9131,0;-2.6115,2.5034,0;1.736,-.0013,0;3.0029,2.2678,0;-5.2139,3.9958,0;-4.8439,2.6309,0;2.6428,3.9621,0;-4.3464,3.4984,0;.868,-.4979,0;2.6938,-.3126,0;2.3337,3.011,0;3.981,2.4757,0;-2.9815,3.8684,0;-3.9764,2.1334,0;-3.4789,3.0009,0;3.7277,7.3006,0;4.7334,6.1885,0;2.2604,6.9921,0;-.4348,2.7539,0;-1.7284,.4982,0;4.2694,4.7573,0;1.7943,5.5616,0;-1.7395,3.5034,0;-3.0341,1.2458,0;.868,2.0137,0;-.4327,-.2506,0;3.7858,.5022,0;-4.9651,4.4296,0;-5.4626,3.5621,0;-5.6476,4.2446,0;-4.4101,2.3821,0;-5.2776,2.8796,0;-5.0926,2.1971,0;3.1183,3.8075,0;2.1673,4.1166,0;-4.0977,3.9321,0;2.8483,-.7881,0;1.8447,2.9071,0;
Duplicates	CHEMBL5194572
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194572.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194572.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194572.sdf