CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196398 (2539188)

Formula C₇H₁₀N₂O₃

MW 170.17

InChIKey SAXSZKXPISDZIX-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.87

logP 0.2277

PSA 64.35

MR 41.1473

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.38284

PM7_Total_Energy_ev -2252.22064

PM7_Electronic_Energy_ev -11635.12991

PM7_Dipole_Debye 4.03021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.926

PM7_LUMO_Energy_ev -0.437

PM7_COSMO_Area_square_ang 197.59

PM7_COSMO_Volue_cubic_ang 199.8

PM7_Electron_Affinity_ev 0.437

PM7_Ionization_Energy_ev 9.926

PM7_Energy_Gap_ev 9.489

PM7_Global_Hardness_ev 4.7445

PM7_Global_Softness_ev 0.21077036568658447

PM7_Chemical_Potential_ev -5.1815

PM7_Electronigativity_ev 5.1815

PM7_Back_Donation_Energy_ev -1.186125

PM7_Electrophilicity_ev 2.8293753029824007

OPENEYE_Name 1-(2-methoxyethyl)imidazole-2-carboxylic acid

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

Canonical_SMILES COCCn1ccnc1C(=O)O

InChI 1/C7H10N2O3/c1-12-5-4-9-3-2-8-6(9)7(10)11/h2-3H,4-5H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C7H10N2O3/c1-12-5-4-9-3-2-8-6(9)7(10)11/h2-3H,4-5H2,1H3,(H,10,11)

AuxInfo 1/1/N:5,1,2,6,7,3,4,8,9,10,11,12/E:(10,11)/F:5,1,2,6,7,3,4,8,9,11,10,12/rA:22nCCCCCCCNNOOOHHHHHHHHHH/rB:d1;;s3;;;s6;s1d3;s2s3s6;d4;s4;s5s7;s1;s2;s5;s5;s5;s6;s6;s7;s7;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4946,5.5426,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;3.0068,.5895,0;2.4738,2.2375,0;.4961,4.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;-.0054,5.5418,0;.9946,5.5434,0;.4938,6.0426,0;.9992,2.5434,0;-.0008,2.5418,0;-.0024,3.5418,0;.9976,3.5434,0;2.9495,2.3914,0;

Duplicates CHEMBL5196398

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196398.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196398.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196398.sdf

Formula	C₇H₁₀N₂O₃
MW	170.17
InChIKey	SAXSZKXPISDZIX-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.87
logP	0.2277
PSA	64.35
MR	41.1473
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.38284
PM7_Total_Energy_ev	-2252.22064
PM7_Electronic_Energy_ev	-11635.12991
PM7_Dipole_Debye	4.03021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.926
PM7_LUMO_Energy_ev	-0.437
PM7_COSMO_Area_square_ang	197.59
PM7_COSMO_Volue_cubic_ang	199.8
PM7_Electron_Affinity_ev	0.437
PM7_Ionization_Energy_ev	9.926
PM7_Energy_Gap_ev	9.489
PM7_Global_Hardness_ev	4.7445
PM7_Global_Softness_ev	0.21077036568658447
PM7_Chemical_Potential_ev	-5.1815
PM7_Electronigativity_ev	5.1815
PM7_Back_Donation_Energy_ev	-1.186125
PM7_Electrophilicity_ev	2.8293753029824007
OPENEYE_Name	1-(2-methoxyethyl)imidazole-2-carboxylic acid
SMILES	c1cn(c(n1)C(=O)O)CCOC
Canonical_SMILES	COCCn1ccnc1C(=O)O
InChI	1/C7H10N2O3/c1-12-5-4-9-3-2-8-6(9)7(10)11/h2-3H,4-5H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C7H10N2O3/c1-12-5-4-9-3-2-8-6(9)7(10)11/h2-3H,4-5H2,1H3,(H,10,11)
AuxInfo	1/1/N:5,1,2,6,7,3,4,8,9,10,11,12/E:(10,11)/F:5,1,2,6,7,3,4,8,9,11,10,12/rA:22nCCCCCCCNNOOOHHHHHHHHHH/rB:d1;;s3;;;s6;s1d3;s2s3s6;d4;s4;s5s7;s1;s2;s5;s5;s5;s6;s6;s7;s7;s11;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;.4946,5.5426,0;.4992,2.5426,0;.4976,3.5426,0;1.0014,0,0;.5007,1.5426,0;3.0068,.5895,0;2.4738,2.2375,0;.4961,4.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;-.0054,5.5418,0;.9946,5.5434,0;.4938,6.0426,0;.9992,2.5434,0;-.0008,2.5418,0;-.0024,3.5418,0;.9976,3.5434,0;2.9495,2.3914,0;
Duplicates	CHEMBL5196398
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196398.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196398.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196398.sdf