CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189249 (2531311)

Formula C₉H₉N₃O₂S

MW 223.25

InChIKey PFCVXXMAXSBQRK-WXRBYKJCNA-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 0.7

logP 2.6019

PSA 83.23

MR 58.6964

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.61688

PM7_Total_Energy_ev -2550.80317

PM7_Electronic_Energy_ev -14555.28589

PM7_Dipole_Debye 6.50195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.847

PM7_LUMO_Energy_ev -0.84

PM7_COSMO_Area_square_ang 228.96

PM7_COSMO_Volue_cubic_ang 242.89

PM7_Electron_Affinity_ev 0.84

PM7_Ionization_Energy_ev 8.847

PM7_Energy_Gap_ev 8.007

PM7_Global_Hardness_ev 4.0035

PM7_Global_Softness_ev 0.24978144123891594

PM7_Chemical_Potential_ev -4.8435

PM7_Electronigativity_ev 4.8435

PM7_Back_Donation_Energy_ev -1.000875

PM7_Electrophilicity_ev 2.9298728924690893

OPENEYE_Name ~{N}-(1~{H}-indazol-5-yl)ethenesulfonamide

SMILES c1cc(cc2c1[nH]nc2)NS(=O)(=O)C=C

Canonical_SMILES C=CS(=O)(=O)Nc1ccc2c(c1)cn[nH]2

InChI 1/C9H9N3O2S/c1-2-15(13,14)12-8-3-4-9-7(5-8)6-10-11-9/h2-6,12H,1H2,(H,10,11)/f/h11H

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

AuxInfo 1/1/N:8,9,2,1,3,4,5,7,6,10,11,12,13,14,15/E:(13,14)/F:m/E:m/CRV:15.6/rA:24nCCCCCCCCCNNNOOSHHHHHHHHH/rB:d1;;;s3s4;s1d5;s2d3;;d8;d4;s6s10;s7;;;s9s12d13d14;s1;s2;s3;s4;s8;s8;s9;s11;s12;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;;-2.3768,-3.3783,0;-1.5115,-2.8771,0;3.2858,.5022,0;2.6938,1.3168,0;-1.5143,-.8771,0;-2.5129,-1.8785,0;-.5129,-1.8757,0;-1.5129,-1.8771,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;2.8483,-.7881,0;-2.3761,-3.8783,0;-2.8102,-3.1289,0;-1.0782,-3.1265,0;2.8483,1.7923,0;-1.9477,-.6277,0;

Duplicates CHEMBL5189249

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189249.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189249.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189249.sdf

Formula	C₉H₉N₃O₂S
MW	223.25
InChIKey	PFCVXXMAXSBQRK-WXRBYKJCNA-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	0.7
logP	2.6019
PSA	83.23
MR	58.6964
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.61688
PM7_Total_Energy_ev	-2550.80317
PM7_Electronic_Energy_ev	-14555.28589
PM7_Dipole_Debye	6.50195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.847
PM7_LUMO_Energy_ev	-0.84
PM7_COSMO_Area_square_ang	228.96
PM7_COSMO_Volue_cubic_ang	242.89
PM7_Electron_Affinity_ev	0.84
PM7_Ionization_Energy_ev	8.847
PM7_Energy_Gap_ev	8.007
PM7_Global_Hardness_ev	4.0035
PM7_Global_Softness_ev	0.24978144123891594
PM7_Chemical_Potential_ev	-4.8435
PM7_Electronigativity_ev	4.8435
PM7_Back_Donation_Energy_ev	-1.000875
PM7_Electrophilicity_ev	2.9298728924690893
OPENEYE_Name	~{N}-(1~{H}-indazol-5-yl)ethenesulfonamide
SMILES	c1cc(cc2c1[nH]nc2)NS(=O)(=O)C=C
Canonical_SMILES	C=CS(=O)(=O)Nc1ccc2c(c1)cn[nH]2
InChI	1/C9H9N3O2S/c1-2-15(13,14)12-8-3-4-9-7(5-8)6-10-11-9/h2-6,12H,1H2,(H,10,11)/f/h11H
InChI_3D	1S/C9H9N3O2S/c1-2-15(13,14)12-8-3-4-9-7(5-8)6-10-11-9/h2-6,12H,1H2,(H,10,11)
AuxInfo	1/1/N:8,9,2,1,3,4,5,7,6,10,11,12,13,14,15/E:(13,14)/F:m/E:m/CRV:15.6/rA:24nCCCCCCCCCNNNOOSHHHHHHHHH/rB:d1;;;s3s4;s1d5;s2d3;;d8;d4;s6s10;s7;;;s9s12d13d14;s1;s2;s3;s4;s8;s8;s9;s11;s12;/rC:.868,1.5137,0;0,1.0058,0;.868,-.4979,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;;-2.3768,-3.3783,0;-1.5115,-2.8771,0;3.2858,.5022,0;2.6938,1.3168,0;-1.5143,-.8771,0;-2.5129,-1.8785,0;-.5129,-1.8757,0;-1.5129,-1.8771,0;.868,2.0137,0;-.4337,1.2545,0;.8677,-.9979,0;2.8483,-.7881,0;-2.3761,-3.8783,0;-2.8102,-3.1289,0;-1.0782,-3.1265,0;2.8483,1.7923,0;-1.9477,-.6277,0;
Duplicates	CHEMBL5189249
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189249.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189249.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189249.sdf