CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195032 (2537695)

Formula C₇H₈N₂O₂

MW 152.15

InChIKey JOVFIISAKDMWDA-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 3

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 -1.89

logP 0.7673

PSA 55.12

MR 39.5883

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.91437

PM7_Total_Energy_ev -1929.5766

PM7_Electronic_Energy_ev -9464.02451

PM7_Dipole_Debye 4.0835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.036

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 181.37

PM7_COSMO_Volue_cubic_ang 182.95

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 10.036

PM7_Energy_Gap_ev 9.535

PM7_Global_Hardness_ev 4.7675

PM7_Global_Softness_ev 0.2097535395909806

PM7_Chemical_Potential_ev -5.2685

PM7_Electronigativity_ev 5.2685

PM7_Back_Donation_Energy_ev -1.191875

PM7_Electrophilicity_ev 2.911074174095438

OPENEYE_Name 1-allylimidazole-2-carboxylic acid

SMILES c1cn(c(n1)C(=O)O)CC=C

Canonical_SMILES OC(=O)c1nccn1CC=C

InChI 1/C7H8N2O2/c1-2-4-9-5-3-8-6(9)7(10)11/h2-3,5H,1,4H2,(H,10,11)/f/h10H

InChI_3D 1S/C7H8N2O2/c1-2-4-9-5-3-8-6(9)7(10)11/h2-3,5H,1,4H2,(H,10,11)

AuxInfo 1/1/N:4,5,1,7,2,3,6,8,9,10,11/E:(10,11)/F:4,5,1,7,2,3,6,8,9,11,10/rA:19nCCCCCCCNNOOHHHHHHHH/rB:d1;;;d4;s3;s5;s1d3;s2s3s7;d6;s6;s1;s2;s4;s4;s5;s7;s7;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.3629,4.0439,0;.4976,3.5426,0;2.2646,1.2597,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;3.0068,.5895,0;2.4738,2.2375,0;-.2944,-.4041,0;-.7821,1.1062,0;1.3621,4.5439,0;1.7963,3.7946,0;.0642,3.7919,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;

Duplicates CHEMBL5195032

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195032.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195032.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195032.sdf

Formula	C₇H₈N₂O₂
MW	152.15
InChIKey	JOVFIISAKDMWDA-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	3
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	-1.89
logP	0.7673
PSA	55.12
MR	39.5883
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.91437
PM7_Total_Energy_ev	-1929.5766
PM7_Electronic_Energy_ev	-9464.02451
PM7_Dipole_Debye	4.0835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.036
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	181.37
PM7_COSMO_Volue_cubic_ang	182.95
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	10.036
PM7_Energy_Gap_ev	9.535
PM7_Global_Hardness_ev	4.7675
PM7_Global_Softness_ev	0.2097535395909806
PM7_Chemical_Potential_ev	-5.2685
PM7_Electronigativity_ev	5.2685
PM7_Back_Donation_Energy_ev	-1.191875
PM7_Electrophilicity_ev	2.911074174095438
OPENEYE_Name	1-allylimidazole-2-carboxylic acid
SMILES	c1cn(c(n1)C(=O)O)CC=C
Canonical_SMILES	OC(=O)c1nccn1CC=C
InChI	1/C7H8N2O2/c1-2-4-9-5-3-8-6(9)7(10)11/h2-3,5H,1,4H2,(H,10,11)/f/h10H
InChI_3D	1S/C7H8N2O2/c1-2-4-9-5-3-8-6(9)7(10)11/h2-3,5H,1,4H2,(H,10,11)
AuxInfo	1/1/N:4,5,1,7,2,3,6,8,9,10,11/E:(10,11)/F:4,5,1,7,2,3,6,8,9,11,10/rA:19nCCCCCCCNNOOHHHHHHHH/rB:d1;;;d4;s3;s5;s1d3;s2s3s7;d6;s6;s1;s2;s4;s4;s5;s7;s7;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;1.3629,4.0439,0;.4976,3.5426,0;2.2646,1.2597,0;.4992,2.5426,0;1.0014,0,0;.5007,1.5426,0;3.0068,.5895,0;2.4738,2.2375,0;-.2944,-.4041,0;-.7821,1.1062,0;1.3621,4.5439,0;1.7963,3.7946,0;.0642,3.7919,0;.9992,2.5434,0;-.0008,2.5418,0;2.9495,2.3914,0;
Duplicates	CHEMBL5195032
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195032.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195032.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195032.sdf