CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07803_p0 (7286)

Formula C₁₀H₈N₂O₂

MW 188.19

InChIKey XCAXKZJNJCKTQH-KZZMUEETNA-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 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP 1.7749

PSA 65.98

MR 50.983

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.57193

PM7_Total_Energy_ev -2298.61693

PM7_Electronic_Energy_ev -12161.69146

PM7_Dipole_Debye 5.12265

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.481

PM7_LUMO_Energy_ev -0.695

PM7_COSMO_Area_square_ang 212.59

PM7_COSMO_Volue_cubic_ang 214.86

PM7_Electron_Affinity_ev 0.695

PM7_Ionization_Energy_ev 9.481

PM7_Energy_Gap_ev 8.786

PM7_Global_Hardness_ev 4.393

PM7_Global_Softness_ev 0.22763487366264512

PM7_Chemical_Potential_ev -5.088

PM7_Electronigativity_ev 5.088

PM7_Back_Donation_Energy_ev -1.09825

PM7_Electrophilicity_ev 2.9464766674254497

OPENEYE_Name 2-phenyl-1~{H}-imidazole-4-carboxylic acid

SMILES c1ccc(cc1)c2nc(c[nH]2)C(=O)O

Canonical_SMILES OC(=O)c1c[nH]c(n1)c1ccccc1

InChI 1/C10H8N2O2/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)/f/h11,13H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14/E:(2,3)(4,5)(13,14)/F:1,2,3,4,5,6,7,8,9,10,12,11,14,13/E:(2,3)(4,5)/rA:22nCCCCCCCCCCNNOOHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s7;s8;s8d9;s6s9;d10;s10;s1;s2;s3;s4;s5;s6;s12;s14;/rC:4.4839,.9265,0;4.2775,-.052,0;3.7436,1.5988,0;3.3211,-.3614,0;2.7871,1.2894,0;;2.5711,.3078,0;.3065,-.9519,0;1.6196,0,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-1.2767,-1.6543,0;.1232,-2.6742,0;4.9596,1.0803,0;4.6491,-.3866,0;3.8489,2.0875,0;3.2179,-.8506,0;2.417,1.6256,0;-.4756,.1543,0;.8064,1.0907,0;-.1713,-3.0783,0;

Duplicates DB07803_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07803_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07803_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07803_p0.sdf

Formula	C₁₀H₈N₂O₂
MW	188.19
InChIKey	XCAXKZJNJCKTQH-KZZMUEETNA-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	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	1.7749
PSA	65.98
MR	50.983
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.57193
PM7_Total_Energy_ev	-2298.61693
PM7_Electronic_Energy_ev	-12161.69146
PM7_Dipole_Debye	5.12265
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.481
PM7_LUMO_Energy_ev	-0.695
PM7_COSMO_Area_square_ang	212.59
PM7_COSMO_Volue_cubic_ang	214.86
PM7_Electron_Affinity_ev	0.695
PM7_Ionization_Energy_ev	9.481
PM7_Energy_Gap_ev	8.786
PM7_Global_Hardness_ev	4.393
PM7_Global_Softness_ev	0.22763487366264512
PM7_Chemical_Potential_ev	-5.088
PM7_Electronigativity_ev	5.088
PM7_Back_Donation_Energy_ev	-1.09825
PM7_Electrophilicity_ev	2.9464766674254497
OPENEYE_Name	2-phenyl-1~{H}-imidazole-4-carboxylic acid
SMILES	c1ccc(cc1)c2nc(c[nH]2)C(=O)O
Canonical_SMILES	OC(=O)c1c[nH]c(n1)c1ccccc1
InChI	1/C10H8N2O2/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C10H8N2O2/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14/E:(2,3)(4,5)(13,14)/F:1,2,3,4,5,6,7,8,9,10,12,11,14,13/E:(2,3)(4,5)/rA:22nCCCCCCCCCCNNOOHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s7;s8;s8d9;s6s9;d10;s10;s1;s2;s3;s4;s5;s6;s12;s14;/rC:4.4839,.9265,0;4.2775,-.052,0;3.7436,1.5988,0;3.3211,-.3614,0;2.7871,1.2894,0;;2.5711,.3078,0;.3065,-.9519,0;1.6196,0,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-1.2767,-1.6543,0;.1232,-2.6742,0;4.9596,1.0803,0;4.6491,-.3866,0;3.8489,2.0875,0;3.2179,-.8506,0;2.417,1.6256,0;-.4756,.1543,0;.8064,1.0907,0;-.1713,-3.0783,0;
Duplicates	DB07803_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07803_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07803_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07803_p0.sdf