CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08135_t0 (7690)

Formula C₁₀H₉N₃O

MW 187.2

InChIKey WMZYZYFPPQOFKY-WYCIUFAENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 1.735

PSA 57.78

MR 52.8019

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.73193

PM7_Total_Energy_ev -2202.46414

PM7_Electronic_Energy_ev -12094.55047

PM7_Dipole_Debye 5.29431

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.785

PM7_LUMO_Energy_ev -0.388

PM7_COSMO_Area_square_ang 215.93

PM7_COSMO_Volue_cubic_ang 218.04

PM7_Electron_Affinity_ev 0.388

PM7_Ionization_Energy_ev 8.785

PM7_Energy_Gap_ev 8.397

PM7_Global_Hardness_ev 4.1985

PM7_Global_Softness_ev 0.23818030248898417

PM7_Chemical_Potential_ev -4.5865

PM7_Electronigativity_ev 4.5865

PM7_Back_Donation_Energy_ev -1.049625

PM7_Electrophilicity_ev 2.5051783077289507

OPENEYE_Name ~{N}-phenyl-1~{H}-pyrazole-3-carboxamide

SMILES c1ccc(cc1)NC(=O)c2cc[nH]n2

Canonical_SMILES O=C(c1n[nH]cc1)Nc1ccccc1

InChI 1/C10H9N3O/c14-10(9-6-7-11-13-9)12-8-4-2-1-3-5-8/h1-7H,(H,11,13)(H,12,14)/f/h11-12H

InChI_3D 1S/C10H9N3O/c14-10(9-6-7-11-13-9)12-8-4-2-1-3-5-8/h1-7H,(H,11,13)(H,12,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,13,11,14/E:(2,3)(4,5)/F:m/E:m/rA:23nCCCCCCCCCCNNNOHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s9;d9;s7s11;s8s10;d10;s1;s2;s3;s4;s5;s6;s7;s12;s13;/rC:-4.864,1.5201,0;-4.123,2.1917,0;-4.6585,.5414,0;-3.1669,1.8815,0;-3.7024,.2312,0;;1.0015,0,0;-2.9517,.8996,0;-.3065,.9518,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;-2.0006,.591,0;-1.466,2.2385,0;-5.3396,1.6744,0;-4.2279,2.6806,0;-5.0304,.2072,0;-2.7965,2.2173,0;-3.5997,-.2582,0;-.2944,-.4041,0;1.2949,-.4049,0;1.789,1.1056,0;-1.8964,.102,0;

Duplicates DB08135_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08135_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08135_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08135_t0.sdf

Formula	C₁₀H₉N₃O
MW	187.2
InChIKey	WMZYZYFPPQOFKY-WYCIUFAENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	1.735
PSA	57.78
MR	52.8019
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.73193
PM7_Total_Energy_ev	-2202.46414
PM7_Electronic_Energy_ev	-12094.55047
PM7_Dipole_Debye	5.29431
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.785
PM7_LUMO_Energy_ev	-0.388
PM7_COSMO_Area_square_ang	215.93
PM7_COSMO_Volue_cubic_ang	218.04
PM7_Electron_Affinity_ev	0.388
PM7_Ionization_Energy_ev	8.785
PM7_Energy_Gap_ev	8.397
PM7_Global_Hardness_ev	4.1985
PM7_Global_Softness_ev	0.23818030248898417
PM7_Chemical_Potential_ev	-4.5865
PM7_Electronigativity_ev	4.5865
PM7_Back_Donation_Energy_ev	-1.049625
PM7_Electrophilicity_ev	2.5051783077289507
OPENEYE_Name	~{N}-phenyl-1~{H}-pyrazole-3-carboxamide
SMILES	c1ccc(cc1)NC(=O)c2cc[nH]n2
Canonical_SMILES	O=C(c1n[nH]cc1)Nc1ccccc1
InChI	1/C10H9N3O/c14-10(9-6-7-11-13-9)12-8-4-2-1-3-5-8/h1-7H,(H,11,13)(H,12,14)/f/h11-12H
InChI_3D	1S/C10H9N3O/c14-10(9-6-7-11-13-9)12-8-4-2-1-3-5-8/h1-7H,(H,11,13)(H,12,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,13,11,14/E:(2,3)(4,5)/F:m/E:m/rA:23nCCCCCCCCCCNNNOHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;s9;d9;s7s11;s8s10;d10;s1;s2;s3;s4;s5;s6;s7;s12;s13;/rC:-4.864,1.5201,0;-4.123,2.1917,0;-4.6585,.5414,0;-3.1669,1.8815,0;-3.7024,.2312,0;;1.0015,0,0;-2.9517,.8996,0;-.3065,.9518,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;-2.0006,.591,0;-1.466,2.2385,0;-5.3396,1.6744,0;-4.2279,2.6806,0;-5.0304,.2072,0;-2.7965,2.2173,0;-3.5997,-.2582,0;-.2944,-.4041,0;1.2949,-.4049,0;1.789,1.1056,0;-1.8964,.102,0;
Duplicates	DB08135_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08135_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08135_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08135_t0.sdf