CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190270 (2532459)

Formula C₉H₉N₃O₂S

MW 223.25

InChIKey KBDDSPQTQNALBA-QIQUEDJNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.35

logP 2.6019

PSA 83.23

MR 58.6964

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.63852

PM7_Total_Energy_ev -2551.40242

PM7_Electronic_Energy_ev -14996.64569

PM7_Dipole_Debye 6.93661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -0.852

PM7_COSMO_Area_square_ang 218.76

PM7_COSMO_Volue_cubic_ang 242.81

PM7_Electron_Affinity_ev 0.852

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 8.289

PM7_Global_Hardness_ev 4.1445

PM7_Global_Softness_ev 0.24128362890577873

PM7_Chemical_Potential_ev -4.9965

PM7_Electronigativity_ev 4.9965

PM7_Back_Donation_Energy_ev -1.036125

PM7_Electrophilicity_ev 3.0118243756786103

OPENEYE_Name ~{N}-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)ethenesulfonamide

SMILES c1cnc2c(c1NS(=O)(=O)C=C)cc[nH]2

Canonical_SMILES C=CS(=O)(=O)Nc1ccnc2c1cc[nH]2

InChI 1/C9H9N3O2S/c1-2-15(13,14)12-8-4-6-11-9-7(8)3-5-10-9/h2-6H,1H2,(H2,10,11,12)/f/h10,12H

InChI_3D 1S/C9H9N3O2S/c1-2-15(13,14)12-8-4-6-11-9-7(8)3-5-10-9/h2-6H,1H2,(H2,10,11,12)

AuxInfo 1/1/N:8,9,2,1,4,3,5,6,7,11,10,12,13,14,15/E:(13,14)/F:m/E:m/CRV:15.6/rA:24nCCCCCCCCCNNNOOSHHHHHHHHH/rB:;d1;d2;s2;s1d5;s5;;d8;s3d7;s4s7;s6;;;s9s12d13d14;s1;s2;s3;s4;s8;s8;s9;s11;s12;/rC:;2.6938,.311,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;1.736,-1.0071,0;-.864,4.2579,0;-.864,3.2579,0;.868,-1.5037,0;2.6938,-1.3184,0;.868,2.2579,0;.502,3.6239,0;-.498,1.8919,0;.002,2.7579,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;3.7858,-.5036,0;-.431,4.5079,0;-1.2971,4.5079,0;-1.2971,3.0079,0;2.8483,-1.7939,0;1.301,2.5079,0;

Duplicates CHEMBL5190270

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190270.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190270.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190270.sdf

Formula	C₉H₉N₃O₂S
MW	223.25
InChIKey	KBDDSPQTQNALBA-QIQUEDJNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.35
logP	2.6019
PSA	83.23
MR	58.6964
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.63852
PM7_Total_Energy_ev	-2551.40242
PM7_Electronic_Energy_ev	-14996.64569
PM7_Dipole_Debye	6.93661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-0.852
PM7_COSMO_Area_square_ang	218.76
PM7_COSMO_Volue_cubic_ang	242.81
PM7_Electron_Affinity_ev	0.852
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	8.289
PM7_Global_Hardness_ev	4.1445
PM7_Global_Softness_ev	0.24128362890577873
PM7_Chemical_Potential_ev	-4.9965
PM7_Electronigativity_ev	4.9965
PM7_Back_Donation_Energy_ev	-1.036125
PM7_Electrophilicity_ev	3.0118243756786103
OPENEYE_Name	~{N}-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)ethenesulfonamide
SMILES	c1cnc2c(c1NS(=O)(=O)C=C)cc[nH]2
Canonical_SMILES	C=CS(=O)(=O)Nc1ccnc2c1cc[nH]2
InChI	1/C9H9N3O2S/c1-2-15(13,14)12-8-4-6-11-9-7(8)3-5-10-9/h2-6H,1H2,(H2,10,11,12)/f/h10,12H
InChI_3D	1S/C9H9N3O2S/c1-2-15(13,14)12-8-4-6-11-9-7(8)3-5-10-9/h2-6H,1H2,(H2,10,11,12)
AuxInfo	1/1/N:8,9,2,1,4,3,5,6,7,11,10,12,13,14,15/E:(13,14)/F:m/E:m/CRV:15.6/rA:24nCCCCCCCCCNNNOOSHHHHHHHHH/rB:;d1;d2;s2;s1d5;s5;;d8;s3d7;s4s7;s6;;;s9s12d13d14;s1;s2;s3;s4;s8;s8;s9;s11;s12;/rC:;2.6938,.311,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;1.736,-1.0071,0;-.864,4.2579,0;-.864,3.2579,0;.868,-1.5037,0;2.6938,-1.3184,0;.868,2.2579,0;.502,3.6239,0;-.498,1.8919,0;.002,2.7579,0;-.4337,.2487,0;2.8483,.7865,0;-.4327,-1.2564,0;3.7858,-.5036,0;-.431,4.5079,0;-1.2971,4.5079,0;-1.2971,3.0079,0;2.8483,-1.7939,0;1.301,2.5079,0;
Duplicates	CHEMBL5190270
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190270.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190270.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190270.sdf