CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185623 (2527423)

Formula C₂₄H₂₃N₃O₃S

MW 433.52

InChIKey WFAFSUYNIFBDNC-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 3.91

logP 5.8137

PSA 100.3

MR 121.721

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.34547

PM7_Total_Energy_ev -4878.86322

PM7_Electronic_Energy_ev -38857.90092

PM7_Dipole_Debye 3.94011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -1.195

PM7_COSMO_Area_square_ang 448.72

PM7_COSMO_Volue_cubic_ang 504.04

PM7_Electron_Affinity_ev 1.195

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 8.179

PM7_Global_Hardness_ev 4.0895

PM7_Global_Softness_ev 0.2445286709866732

PM7_Chemical_Potential_ev -5.2845

PM7_Electronigativity_ev 5.2845

PM7_Back_Donation_Energy_ev -1.022375

PM7_Electrophilicity_ev 3.414346527692872

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

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

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

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

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

AuxInfo 1/1/N:21,22,1,2,3,6,7,4,5,8,9,10,11,23,12,24,16,14,13,15,17,18,19,20,25,27,26,28,29,30,31/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;;;;d10s11;s4d5;s10d12s14;d6s7;s8d9;d11;s13;s18;;;s16;s21s22;s12d19;s18s19;s20s23;d20;;;s17s24d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;s27;/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;-5.2139,3.9958,0;-4.8439,2.6309,0;5.7857,1.3684,0;-4.3464,3.4984,0;.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;-4.9651,4.4296,0;-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;5.7858,.8684,0;5.7857,1.8684,0;-4.0977,3.9321,0;2.8483,-.7881,0;4.5357,1.8013,0;

Duplicates CHEMBL5185623

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185623.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185623.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185623.sdf

Formula	C₂₄H₂₃N₃O₃S
MW	433.52
InChIKey	WFAFSUYNIFBDNC-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	3.91
logP	5.8137
PSA	100.3
MR	121.721
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.34547
PM7_Total_Energy_ev	-4878.86322
PM7_Electronic_Energy_ev	-38857.90092
PM7_Dipole_Debye	3.94011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-1.195
PM7_COSMO_Area_square_ang	448.72
PM7_COSMO_Volue_cubic_ang	504.04
PM7_Electron_Affinity_ev	1.195
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	8.179
PM7_Global_Hardness_ev	4.0895
PM7_Global_Softness_ev	0.2445286709866732
PM7_Chemical_Potential_ev	-5.2845
PM7_Electronigativity_ev	5.2845
PM7_Back_Donation_Energy_ev	-1.022375
PM7_Electrophilicity_ev	3.414346527692872
OPENEYE_Name	~{N}-benzyl-5-(4-isopropylsulfonylphenyl)-1~{H}-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILES	c1ccc(cc1)CNC(=O)c2cc3cc(cnc3[nH]2)c4ccc(cc4)S(=O)(=O)C(C)C
Canonical_SMILES	O=C(c1cc2c([nH]1)ncc(c2)c1ccc(cc1)S(=O)(=O)C(C)C)NCc1ccccc1
InChI	1/C24H23N3O3S/c1-16(2)31(29,30)21-10-8-18(9-11-21)20-12-19-13-22(27-23(19)25-15-20)24(28)26-14-17-6-4-3-5-7-17/h3-13,15-16H,14H2,1-2H3,(H,25,27)(H,26,28)/f/h26-27H
InChI_3D	1S/C24H23N3O3S/c1-16(2)31(29,30)21-10-8-18(9-11-21)20-12-19-13-22(27-23(19)25-15-20)24(28)26-14-17-6-4-3-5-7-17/h3-13,15-16H,14H2,1-2H3,(H,25,27)(H,26,28)
AuxInfo	1/1/N:21,22,1,2,3,6,7,4,5,8,9,10,11,23,12,24,16,14,13,15,17,18,19,20,25,27,26,28,29,30,31/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;;;;d10s11;s4d5;s10d12s14;d6s7;s8d9;d11;s13;s18;;;s16;s21s22;s12d19;s18s19;s20s23;d20;;;s17s24d29d30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s21;s21;s21;s22;s22;s22;s23;s23;s24;s26;s27;/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;-5.2139,3.9958,0;-4.8439,2.6309,0;5.7857,1.3684,0;-4.3464,3.4984,0;.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;-4.9651,4.4296,0;-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;5.7858,.8684,0;5.7857,1.8684,0;-4.0977,3.9321,0;2.8483,-.7881,0;4.5357,1.8013,0;
Duplicates	CHEMBL5185623
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185623.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185623.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185623.sdf