CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194204 (2536789)

Formula C₇H₈N₂O₂

MW 152.15

InChIKey NEQPAUNWVDEDNV-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

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 -2.06

logP 0.9162

PSA 55.12

MR 37.9483

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.90411

PM7_Total_Energy_ev -1929.23785

PM7_Electronic_Energy_ev -9584.79291

PM7_Dipole_Debye 4.19092

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.031

PM7_LUMO_Energy_ev -0.464

PM7_COSMO_Area_square_ang 177.12

PM7_COSMO_Volue_cubic_ang 179.54

PM7_Electron_Affinity_ev 0.464

PM7_Ionization_Energy_ev 10.031

PM7_Energy_Gap_ev 9.567

PM7_Global_Hardness_ev 4.7835

PM7_Global_Softness_ev 0.20905194940942826

PM7_Chemical_Potential_ev -5.2475

PM7_Electronigativity_ev 5.2475

PM7_Back_Donation_Energy_ev -1.195875

PM7_Electrophilicity_ev 2.878254024250026

OPENEYE_Name 1-cyclopropylimidazole-2-carboxylic acid

SMILES c1cn(c(n1)C(=O)O)C2CC2

Canonical_SMILES OC(=O)c1nccn1C1CC1

InChI 1/C7H8N2O2/c10-7(11)6-8-3-4-9(6)5-1-2-5/h3-5H,1-2H2,(H,10,11)/f/h10H

InChI_3D 1S/C7H8N2O2/c10-7(11)6-8-3-4-9(6)5-1-2-5/h3-5H,1-2H2,(H,10,11)

AuxInfo 1/1/N:5,6,1,2,7,3,4,8,9,10,11/E:(1,2)(10,11)/F:5,6,1,2,7,3,4,8,9,11,10/E:(1,2)/rA:19nCCCCCCCNNOOHHHHHHHH/rB:d1;;s3;;s5;s5s6;s1d3;s2s3s7;d4;s4;s1;s2;s5;s5;s6;s6;s7;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;-.4876,2.7158,0;.1537,3.483,0;.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;-.921,2.9651,0;-.6581,2.2457,0;.5861,3.7342,0;-.1685,3.8653,0;.9914,2.6305,0;2.9495,2.3914,0;

Duplicates CHEMBL5194204

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194204.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194204.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194204.sdf

Formula	C₇H₈N₂O₂
MW	152.15
InChIKey	NEQPAUNWVDEDNV-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
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	-2.06
logP	0.9162
PSA	55.12
MR	37.9483
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.90411
PM7_Total_Energy_ev	-1929.23785
PM7_Electronic_Energy_ev	-9584.79291
PM7_Dipole_Debye	4.19092
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.031
PM7_LUMO_Energy_ev	-0.464
PM7_COSMO_Area_square_ang	177.12
PM7_COSMO_Volue_cubic_ang	179.54
PM7_Electron_Affinity_ev	0.464
PM7_Ionization_Energy_ev	10.031
PM7_Energy_Gap_ev	9.567
PM7_Global_Hardness_ev	4.7835
PM7_Global_Softness_ev	0.20905194940942826
PM7_Chemical_Potential_ev	-5.2475
PM7_Electronigativity_ev	5.2475
PM7_Back_Donation_Energy_ev	-1.195875
PM7_Electrophilicity_ev	2.878254024250026
OPENEYE_Name	1-cyclopropylimidazole-2-carboxylic acid
SMILES	c1cn(c(n1)C(=O)O)C2CC2
Canonical_SMILES	OC(=O)c1nccn1C1CC1
InChI	1/C7H8N2O2/c10-7(11)6-8-3-4-9(6)5-1-2-5/h3-5H,1-2H2,(H,10,11)/f/h10H
InChI_3D	1S/C7H8N2O2/c10-7(11)6-8-3-4-9(6)5-1-2-5/h3-5H,1-2H2,(H,10,11)
AuxInfo	1/1/N:5,6,1,2,7,3,4,8,9,10,11/E:(1,2)(10,11)/F:5,6,1,2,7,3,4,8,9,11,10/E:(1,2)/rA:19nCCCCCCCNNOOHHHHHHHH/rB:d1;;s3;;s5;s5s6;s1d3;s2s3s7;d4;s4;s1;s2;s5;s5;s6;s6;s7;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;-.4876,2.7158,0;.1537,3.483,0;.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;-.921,2.9651,0;-.6581,2.2457,0;.5861,3.7342,0;-.1685,3.8653,0;.9914,2.6305,0;2.9495,2.3914,0;
Duplicates	CHEMBL5194204
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194204.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194204.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194204.sdf