CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16373 (5597)

Formula C₆H₈N₂O₃

MW 156.14

InChIKey ACZFBYCNAVEFLC-PSPNOWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.45

logP -0.6023

PSA 86.21

MR 36.1013

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.74054

PM7_Total_Energy_ev -2103.22627

PM7_Electronic_Energy_ev -9976.7327

PM7_Dipole_Debye 3.74254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev -0.003

PM7_COSMO_Area_square_ang 177.62

PM7_COSMO_Volue_cubic_ang 174.8

PM7_Electron_Affinity_ev 0.003

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 9.538

PM7_Global_Hardness_ev 4.769

PM7_Global_Softness_ev 0.20968756552736423

PM7_Chemical_Potential_ev -4.772

PM7_Electronigativity_ev 4.772

PM7_Back_Donation_Energy_ev -1.19225

PM7_Electrophilicity_ev 2.387500943594045

OPENEYE_Name (2~{S})-2-hydroxy-3-(1~{H}-imidazol-5-yl)propanoic acid

SMILES c1c([nH]cn1)CC(C(=O)O)O

Canonical_SMILES O[C@H](C(=O)O)Cc1cnc[nH]1

InChI 1/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/f/h8,10H

InChI_3D 1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m0/s1

AuxInfo 1/1/N:5,1,2,3,6,4,7,8,11,9,10/E:(10,11)/F:5,1,2,3,6,4,7,8,11,10,9/rA:19cCCCCCCNNOOOHHHHHHHH/rB:;d1;;s3;s4s5;s1d2;s2s3;d4;s4;s6;s1;s2;s5;s5;s6;s8;s10;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.3683,2.8559,0;-3.9029,1.2084,0;-1.9002,2.5204,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;.4999,2.0426,0;-4.3785,1.3628,0;-2.2349,2.8918,0;

Duplicates ChEBI16373

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16373.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16373.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16373.sdf

Formula	C₆H₈N₂O₃
MW	156.14
InChIKey	ACZFBYCNAVEFLC-PSPNOWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.45
logP	-0.6023
PSA	86.21
MR	36.1013
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.74054
PM7_Total_Energy_ev	-2103.22627
PM7_Electronic_Energy_ev	-9976.7327
PM7_Dipole_Debye	3.74254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	-0.003
PM7_COSMO_Area_square_ang	177.62
PM7_COSMO_Volue_cubic_ang	174.8
PM7_Electron_Affinity_ev	0.003
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	9.538
PM7_Global_Hardness_ev	4.769
PM7_Global_Softness_ev	0.20968756552736423
PM7_Chemical_Potential_ev	-4.772
PM7_Electronigativity_ev	4.772
PM7_Back_Donation_Energy_ev	-1.19225
PM7_Electrophilicity_ev	2.387500943594045
OPENEYE_Name	(2~{S})-2-hydroxy-3-(1~{H}-imidazol-5-yl)propanoic acid
SMILES	c1c([nH]cn1)CC(C(=O)O)O
Canonical_SMILES	O[C@H](C(=O)O)Cc1cnc[nH]1
InChI	1/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/f/h8,10H
InChI_3D	1S/C6H8N2O3/c9-5(6(10)11)1-4-2-7-3-8-4/h2-3,5,9H,1H2,(H,7,8)(H,10,11)/t5-/m0/s1
AuxInfo	1/1/N:5,1,2,3,6,4,7,8,11,9,10/E:(10,11)/F:5,1,2,3,6,4,7,8,11,10,9/rA:19cCCCCCCNNOOOHHHHHHHH/rB:;d1;;s3;s4s5;s1d2;s2s3;d4;s4;s6;s1;s2;s5;s5;s6;s8;s10;s11;/rC:;1.3131,.9519,0;-.3065,.9519,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;1.0014,0,0;.5007,1.5426,0;-3.3683,2.8559,0;-3.9029,1.2084,0;-1.9002,2.5204,0;-.2944,-.4041,0;1.7888,1.1058,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;.4999,2.0426,0;-4.3785,1.3628,0;-2.2349,2.8918,0;
Duplicates	ChEBI16373
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16373.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16373.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16373.sdf