CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185646 (100251)

Formula C₆H₈N₂O₂

MW 140.14

InChIKey MGIKMFCKRKDEIK-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 18

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 -0.34

logP 0.0472

PSA 55.12

MR 35.0338

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.12153

PM7_Total_Energy_ev -1807.81083

PM7_Electronic_Energy_ev -8544.58675

PM7_Dipole_Debye 4.12482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.478

PM7_LUMO_Energy_ev 0.477

PM7_COSMO_Area_square_ang 166.86

PM7_COSMO_Volue_cubic_ang 165.84

PM7_Electron_Affinity_ev -0.477

PM7_Ionization_Energy_ev 9.478

PM7_Energy_Gap_ev 9.955

PM7_Global_Hardness_ev 4.9775

PM7_Global_Softness_ev 0.20090406830738322

PM7_Chemical_Potential_ev -4.5005

PM7_Electronigativity_ev 4.5005

PM7_Back_Donation_Energy_ev -1.244375

PM7_Electrophilicity_ev 2.0346057508789555

OPENEYE_Name 2-(1-methylimidazol-2-yl)acetic acid

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

Canonical_SMILES OC(=O)Cc1nccn1C

InChI 1/C6H8N2O2/c1-8-3-2-7-5(8)4-6(9)10/h2-3H,4H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C6H8N2O2/c1-8-3-2-7-5(8)4-6(9)10/h2-3H,4H2,1H3,(H,9,10)

AuxInfo 1/1/N:5,1,2,6,3,4,7,8,9,10/E:(9,10)/F:5,1,2,6,3,4,7,8,10,9/rA:18nCCCCCCNNOOHHHHHHHH/rB:d1;;;;s3s4;s1d3;s2s3s5;d4;s4;s1;s2;s5;s5;s5;s6;s6;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.216,1.5674,0;.4992,2.5426,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.9583,.8973,0;3.4252,2.5453,0;-.2944,-.4041,0;-.7821,1.1062,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.1107,1.7354,0;2.4184,.7839,0;3.901,2.6992,0;

Duplicates ChEBI185646

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185646.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185646.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185646.sdf

Formula	C₆H₈N₂O₂
MW	140.14
InChIKey	MGIKMFCKRKDEIK-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	18
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	-0.34
logP	0.0472
PSA	55.12
MR	35.0338
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.12153
PM7_Total_Energy_ev	-1807.81083
PM7_Electronic_Energy_ev	-8544.58675
PM7_Dipole_Debye	4.12482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.478
PM7_LUMO_Energy_ev	0.477
PM7_COSMO_Area_square_ang	166.86
PM7_COSMO_Volue_cubic_ang	165.84
PM7_Electron_Affinity_ev	-0.477
PM7_Ionization_Energy_ev	9.478
PM7_Energy_Gap_ev	9.955
PM7_Global_Hardness_ev	4.9775
PM7_Global_Softness_ev	0.20090406830738322
PM7_Chemical_Potential_ev	-4.5005
PM7_Electronigativity_ev	4.5005
PM7_Back_Donation_Energy_ev	-1.244375
PM7_Electrophilicity_ev	2.0346057508789555
OPENEYE_Name	2-(1-methylimidazol-2-yl)acetic acid
SMILES	c1cn(c(n1)CC(=O)O)C
Canonical_SMILES	OC(=O)Cc1nccn1C
InChI	1/C6H8N2O2/c1-8-3-2-7-5(8)4-6(9)10/h2-3H,4H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H8N2O2/c1-8-3-2-7-5(8)4-6(9)10/h2-3H,4H2,1H3,(H,9,10)
AuxInfo	1/1/N:5,1,2,6,3,4,7,8,9,10/E:(9,10)/F:5,1,2,6,3,4,7,8,10,9/rA:18nCCCCCCNNOOHHHHHHHH/rB:d1;;;;s3s4;s1d3;s2s3s5;d4;s4;s1;s2;s5;s5;s5;s6;s6;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;3.216,1.5674,0;.4992,2.5426,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;3.9583,.8973,0;3.4252,2.5453,0;-.2944,-.4041,0;-.7821,1.1062,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;2.1107,1.7354,0;2.4184,.7839,0;3.901,2.6992,0;
Duplicates	ChEBI185646
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185646.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185646.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185646.sdf