CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07803_p7 (7287)

Formula C₁₀H₈N₂O₂

MW 188.19

InChIKey XCAXKZJNJCKTQH-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 0.41

logP 1.9891

PSA 68.88

MR 51.9457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.22917

PM7_Total_Energy_ev -2297.36468

PM7_Electronic_Energy_ev -12172.4023

PM7_Dipole_Debye 16.29993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.019

PM7_LUMO_Energy_ev -1.847

PM7_COSMO_Area_square_ang 213.24

PM7_COSMO_Volue_cubic_ang 216.09

PM7_Electron_Affinity_ev 1.847

PM7_Ionization_Energy_ev 9.019

PM7_Energy_Gap_ev 7.172

PM7_Global_Hardness_ev 3.586

PM7_Global_Softness_ev 0.2788622420524261

PM7_Chemical_Potential_ev -5.433

PM7_Electronigativity_ev 5.433

PM7_Back_Donation_Energy_ev -0.8965

PM7_Electrophilicity_ev 4.1156565811489125

OPENEYE_Name 2-phenyl-1~{H}-imidazol-3-ium-4-carboxylate

SMILES c1ccc(cc1)c2[nH+]c(c[nH]2)C(=O)[O-]

Canonical_SMILES OC(=O)c1c[nH]c([nH]1)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/h11-12H

InChI_3D 1S/C10H9N2O2/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6,11-12H,(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:m/E:m/rA:22nCCCCCCCCCCN+NOO-HHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s7;s8;s8d9;s6s9;d10;s10;s1;s2;s3;s4;s5;s6;s12;s11;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;;2.2646,1.2597,0;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;.5007,1.5426,0;1.0014,0,0;-1.466,2.2386,0;-2.0006,.5911,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-.2944,-.4041,0;1.2948,-.4048,0;.4999,2.0426,0;

Duplicates DB07803_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07803_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07803_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07803_p7.sdf

Formula	C₁₀H₈N₂O₂
MW	188.19
InChIKey	XCAXKZJNJCKTQH-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	0.41
logP	1.9891
PSA	68.88
MR	51.9457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.22917
PM7_Total_Energy_ev	-2297.36468
PM7_Electronic_Energy_ev	-12172.4023
PM7_Dipole_Debye	16.29993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.019
PM7_LUMO_Energy_ev	-1.847
PM7_COSMO_Area_square_ang	213.24
PM7_COSMO_Volue_cubic_ang	216.09
PM7_Electron_Affinity_ev	1.847
PM7_Ionization_Energy_ev	9.019
PM7_Energy_Gap_ev	7.172
PM7_Global_Hardness_ev	3.586
PM7_Global_Softness_ev	0.2788622420524261
PM7_Chemical_Potential_ev	-5.433
PM7_Electronigativity_ev	5.433
PM7_Back_Donation_Energy_ev	-0.8965
PM7_Electrophilicity_ev	4.1156565811489125
OPENEYE_Name	2-phenyl-1~{H}-imidazol-3-ium-4-carboxylate
SMILES	c1ccc(cc1)c2[nH+]c(c[nH]2)C(=O)[O-]
Canonical_SMILES	OC(=O)c1c[nH]c([nH]1)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/h11-12H
InChI_3D	1S/C10H9N2O2/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6,11-12H,(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:m/E:m/rA:22nCCCCCCCCCCN+NOO-HHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;s7;s8;s8d9;s6s9;d10;s10;s1;s2;s3;s4;s5;s6;s12;s11;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;;2.2646,1.2597,0;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;.5007,1.5426,0;1.0014,0,0;-1.466,2.2386,0;-2.0006,.5911,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-.2944,-.4041,0;1.2948,-.4048,0;.4999,2.0426,0;
Duplicates	DB07803_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07803_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07803_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07803_p7.sdf