CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1606 (373)

Formula C₆H₈N₂O₂

MW 140.14

InChIKey ZHCKPJGJQOPTLB-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 -0.66

logP 0.0472

PSA 55.12

MR 35.0338

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.99711

PM7_Total_Energy_ev -1807.81588

PM7_Electronic_Energy_ev -8334.13595

PM7_Dipole_Debye 4.31558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.476

PM7_LUMO_Energy_ev 0.646

PM7_COSMO_Area_square_ang 172.13

PM7_COSMO_Volue_cubic_ang 166.71

PM7_Electron_Affinity_ev -0.646

PM7_Ionization_Energy_ev 9.476

PM7_Energy_Gap_ev 10.122

PM7_Global_Hardness_ev 5.061

PM7_Global_Softness_ev 0.19758940920766646

PM7_Chemical_Potential_ev -4.415

PM7_Electronigativity_ev 4.415

PM7_Back_Donation_Energy_ev -1.26525

PM7_Electrophilicity_ev 1.9257286109464533

OPENEYE_Name 2-(1-methylimidazol-4-yl)acetic acid

SMILES c1c(ncn1C)CC(=O)O

Canonical_SMILES Cn1cc(nc1)CC(=O)O

InChI 1/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)

AuxInfo 1/1/N:5,6,1,2,3,4,7,8,9,10/E:(9,10)/F:5,6,1,2,3,4,7,8,10,9/rA:18nCCCCCCNNOOHHHHHHHH/rB:;d1;;;s3s4;d2s3;s1s2s5;d4;s4;s1;s2;s5;s5;s5;s6;s6;s10;/rC:;1.6196,0,0;.3065,-.9519,0;-.8712,-2.5684,0;.8057,1.5907,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-1.8656,-2.4625,0;-.4657,-3.4825,0;-.4756,.1543,0;2.0953,.1539,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.7601,-3.8866,0;

Duplicates ChEBI1606

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1606.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1606.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1606.sdf

Formula	C₆H₈N₂O₂
MW	140.14
InChIKey	ZHCKPJGJQOPTLB-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	-0.66
logP	0.0472
PSA	55.12
MR	35.0338
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.99711
PM7_Total_Energy_ev	-1807.81588
PM7_Electronic_Energy_ev	-8334.13595
PM7_Dipole_Debye	4.31558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.476
PM7_LUMO_Energy_ev	0.646
PM7_COSMO_Area_square_ang	172.13
PM7_COSMO_Volue_cubic_ang	166.71
PM7_Electron_Affinity_ev	-0.646
PM7_Ionization_Energy_ev	9.476
PM7_Energy_Gap_ev	10.122
PM7_Global_Hardness_ev	5.061
PM7_Global_Softness_ev	0.19758940920766646
PM7_Chemical_Potential_ev	-4.415
PM7_Electronigativity_ev	4.415
PM7_Back_Donation_Energy_ev	-1.26525
PM7_Electrophilicity_ev	1.9257286109464533
OPENEYE_Name	2-(1-methylimidazol-4-yl)acetic acid
SMILES	c1c(ncn1C)CC(=O)O
Canonical_SMILES	Cn1cc(nc1)CC(=O)O
InChI	1/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)
AuxInfo	1/1/N:5,6,1,2,3,4,7,8,9,10/E:(9,10)/F:5,6,1,2,3,4,7,8,10,9/rA:18nCCCCCCNNOOHHHHHHHH/rB:;d1;;;s3s4;d2s3;s1s2s5;d4;s4;s1;s2;s5;s5;s5;s6;s6;s10;/rC:;1.6196,0,0;.3065,-.9519,0;-.8712,-2.5684,0;.8057,1.5907,0;-.2824,-1.7601,0;1.3079,-.9519,0;.8072,.5907,0;-1.8656,-2.4625,0;-.4657,-3.4825,0;-.4756,.1543,0;2.0953,.1539,0;.3057,1.5899,0;1.3057,1.5915,0;.8049,2.0907,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.7601,-3.8866,0;
Duplicates	ChEBI1606
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1606.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1606.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001500-0000001749/ChEBI1606.sdf