CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195853 (2538588)

Formula C₁₇H₁₇N₃O₃S

MW 343.4

InChIKey OYMLGIJIWYREQR-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 4.0141

PSA 99.44

MR 94.0516

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.51428

PM7_Total_Energy_ev -3938.25144

PM7_Electronic_Energy_ev -27826.87703

PM7_Dipole_Debye 0.90508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.887

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 358.11

PM7_COSMO_Volue_cubic_ang 388.35

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 8.887

PM7_Energy_Gap_ev 8.26

PM7_Global_Hardness_ev 4.13

PM7_Global_Softness_ev 0.24213075060532688

PM7_Chemical_Potential_ev -4.757

PM7_Electronigativity_ev 4.757

PM7_Back_Donation_Energy_ev -1.0325

PM7_Electrophilicity_ev 2.739594309927361

OPENEYE_Name ~{N}-[3-(methanesulfonamidomethyl)phenyl]-1~{H}-indole-5-carboxamide

SMILES c1cc(cc(c1)NC(=O)c2ccc3c(c2)cc[nH]3)CNS(=O)(=O)C

Canonical_SMILES O=C(c1ccc2c(c1)cc[nH]2)Nc1cccc(c1)CNS(=O)(=O)C

InChI 1/C17H17N3O3S/c1-24(22,23)19-11-12-3-2-4-15(9-12)20-17(21)14-5-6-16-13(10-14)7-8-18-16/h2-10,18-19H,11H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C17H17N3O3S/c1-24(22,23)19-11-12-3-2-4-15(9-12)20-17(21)14-5-6-16-13(10-14)7-8-18-16/h2-10,18-19H,11H2,1H3,(H,20,21)

AuxInfo 1/1/N:16,1,3,5,2,4,6,9,8,7,17,12,10,11,14,13,15,18,20,19,21,22,23,24/E:(22,23)/F:m/E:m/CRV:24.6/rA:41nCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;d6;s6s7;s2d7;s3d8;s4d10;d5s8;s11;;s12;s9s13;s14s15;s17;d15;;;s16s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s19;s20;/rC:-3.4731,-2.0102,0;0,1.0058,0;-3.4688,-3.0102,0;.868,1.5138,0;-2.6033,-1.5063,0;2.6938,-.3125,0;.868,-.4978,0;-1.7336,-3.0076,0;3.2858,.5023,0;1.736,-.0012,0;;-2.6034,-3.5115,0;1.736,1.0058,0;-1.7292,-2.0025,0;-.8653,-.5013,0;-.8714,-6.5115,0;-2.6034,-4.5115,0;2.6938,1.3169,0;-.8639,-1.5013,0;-2.6034,-5.5115,0;-1.732,-.0025,0;-2.2374,-6.8775,0;-1.2374,-5.1455,0;-1.7374,-6.0115,0;-3.9068,-1.7615,0;-.4337,1.2545,0;-3.9014,-3.2608,0;.868,2.0138,0;-2.6055,-1.0063,0;2.8483,-.788,0;.8677,-.9978,0;-1.301,-3.2583,0;3.7858,.5023,0;-.6214,-6.0785,0;-1.1214,-6.9445,0;-.4384,-6.7615,0;-2.1034,-4.5115,0;-3.1034,-4.5115,0;2.8483,1.7924,0;-.4305,-1.7506,0;-3.0365,-5.7615,0;

Duplicates CHEMBL5195853

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195853.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195853.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195853.sdf

Formula	C₁₇H₁₇N₃O₃S
MW	343.4
InChIKey	OYMLGIJIWYREQR-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	4.0141
PSA	99.44
MR	94.0516
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.51428
PM7_Total_Energy_ev	-3938.25144
PM7_Electronic_Energy_ev	-27826.87703
PM7_Dipole_Debye	0.90508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.887
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	358.11
PM7_COSMO_Volue_cubic_ang	388.35
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	8.887
PM7_Energy_Gap_ev	8.26
PM7_Global_Hardness_ev	4.13
PM7_Global_Softness_ev	0.24213075060532688
PM7_Chemical_Potential_ev	-4.757
PM7_Electronigativity_ev	4.757
PM7_Back_Donation_Energy_ev	-1.0325
PM7_Electrophilicity_ev	2.739594309927361
OPENEYE_Name	~{N}-[3-(methanesulfonamidomethyl)phenyl]-1~{H}-indole-5-carboxamide
SMILES	c1cc(cc(c1)NC(=O)c2ccc3c(c2)cc[nH]3)CNS(=O)(=O)C
Canonical_SMILES	O=C(c1ccc2c(c1)cc[nH]2)Nc1cccc(c1)CNS(=O)(=O)C
InChI	1/C17H17N3O3S/c1-24(22,23)19-11-12-3-2-4-15(9-12)20-17(21)14-5-6-16-13(10-14)7-8-18-16/h2-10,18-19H,11H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C17H17N3O3S/c1-24(22,23)19-11-12-3-2-4-15(9-12)20-17(21)14-5-6-16-13(10-14)7-8-18-16/h2-10,18-19H,11H2,1H3,(H,20,21)
AuxInfo	1/1/N:16,1,3,5,2,4,6,9,8,7,17,12,10,11,14,13,15,18,20,19,21,22,23,24/E:(22,23)/F:m/E:m/CRV:24.6/rA:41nCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;;;;d6;s6s7;s2d7;s3d8;s4d10;d5s8;s11;;s12;s9s13;s14s15;s17;d15;;;s16s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s18;s19;s20;/rC:-3.4731,-2.0102,0;0,1.0058,0;-3.4688,-3.0102,0;.868,1.5138,0;-2.6033,-1.5063,0;2.6938,-.3125,0;.868,-.4978,0;-1.7336,-3.0076,0;3.2858,.5023,0;1.736,-.0012,0;;-2.6034,-3.5115,0;1.736,1.0058,0;-1.7292,-2.0025,0;-.8653,-.5013,0;-.8714,-6.5115,0;-2.6034,-4.5115,0;2.6938,1.3169,0;-.8639,-1.5013,0;-2.6034,-5.5115,0;-1.732,-.0025,0;-2.2374,-6.8775,0;-1.2374,-5.1455,0;-1.7374,-6.0115,0;-3.9068,-1.7615,0;-.4337,1.2545,0;-3.9014,-3.2608,0;.868,2.0138,0;-2.6055,-1.0063,0;2.8483,-.788,0;.8677,-.9978,0;-1.301,-3.2583,0;3.7858,.5023,0;-.6214,-6.0785,0;-1.1214,-6.9445,0;-.4384,-6.7615,0;-2.1034,-4.5115,0;-3.1034,-4.5115,0;2.8483,1.7924,0;-.4305,-1.7506,0;-3.0365,-5.7615,0;
Duplicates	CHEMBL5195853
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195853.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195853.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195853.sdf