CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08790 (8423)

Formula C₁₀H₈N₂O₂

MW 188.19

InChIKey ZROILLPDIUNLSE-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.55

logP 1.5705

PSA 55.12

MR 50.5233

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.44667

PM7_Total_Energy_ev -2298.04767

PM7_Electronic_Energy_ev -12191.51506

PM7_Dipole_Debye 3.0798

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.607

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 212.83

PM7_COSMO_Volue_cubic_ang 214.57

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 9.607

PM7_Energy_Gap_ev 8.609

PM7_Global_Hardness_ev 4.3045

PM7_Global_Softness_ev 0.23231501916598907

PM7_Chemical_Potential_ev -5.3025

PM7_Electronigativity_ev 5.3025

PM7_Back_Donation_Energy_ev -1.076125

PM7_Electrophilicity_ev 3.265943344174701

OPENEYE_Name 1-phenylpyrazole-4-carboxylic acid

SMILES c1ccc(cc1)n2cc(cn2)C(=O)O

Canonical_SMILES OC(=O)c1cnn(c1)c1ccccc1

InChI 1/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)/f/h13H

InChI_3D 1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(4,5)(13,14)/F:1,2,3,4,5,6,7,8,9,10,11,12,14,13/E:(2,3)(4,5)/rA:22nCCCCCCCCCCNNOOHHHHHHHH/rB:d1;s1;s2;d3;;;s6d7;d4s5;s8;d6;s7s9s11;d10;s10;s1;s2;s3;s4;s5;s6;s7;s14;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;-.3065,.9518,0;1.0015,0,0;;2.2648,1.2595,0;-.5888,-.8082,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;-.1833,-1.7223,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.7821,1.1061,0;1.2949,-.4049,0;-.4777,-2.1264,0;

Duplicates DB08790

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08790.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08790.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08790.sdf

Formula	C₁₀H₈N₂O₂
MW	188.19
InChIKey	ZROILLPDIUNLSE-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.55
logP	1.5705
PSA	55.12
MR	50.5233
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.44667
PM7_Total_Energy_ev	-2298.04767
PM7_Electronic_Energy_ev	-12191.51506
PM7_Dipole_Debye	3.0798
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.607
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	212.83
PM7_COSMO_Volue_cubic_ang	214.57
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	9.607
PM7_Energy_Gap_ev	8.609
PM7_Global_Hardness_ev	4.3045
PM7_Global_Softness_ev	0.23231501916598907
PM7_Chemical_Potential_ev	-5.3025
PM7_Electronigativity_ev	5.3025
PM7_Back_Donation_Energy_ev	-1.076125
PM7_Electrophilicity_ev	3.265943344174701
OPENEYE_Name	1-phenylpyrazole-4-carboxylic acid
SMILES	c1ccc(cc1)n2cc(cn2)C(=O)O
Canonical_SMILES	OC(=O)c1cnn(c1)c1ccccc1
InChI	1/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)/f/h13H
InChI_3D	1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14/E:(2,3)(4,5)(13,14)/F:1,2,3,4,5,6,7,8,9,10,11,12,14,13/E:(2,3)(4,5)/rA:22nCCCCCCCCCCNNOOHHHHHHHH/rB:d1;s1;s2;d3;;;s6d7;d4s5;s8;d6;s7s9s11;d10;s10;s1;s2;s3;s4;s5;s6;s7;s14;/rC:4.1777,1.8781,0;3.9712,.8996,0;3.4374,2.5504,0;3.0148,.5903,0;2.4809,2.2411,0;-.3065,.9518,0;1.0015,0,0;;2.2648,1.2595,0;-.5888,-.8082,0;.5008,1.5426,0;1.3133,.9518,0;-1.5832,-.7024,0;-.1833,-1.7223,0;4.6534,2.0319,0;4.3428,.565,0;3.5427,3.0392,0;2.9116,.101,0;2.1108,2.5773,0;-.7821,1.1061,0;1.2949,-.4049,0;-.4777,-2.1264,0;
Duplicates	DB08790
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08790.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08790.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08790.sdf