CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188959_t0 (103236)

Formula C₄H₆O₃

MW 102.09

InChIKey RTWLEDIMOQVWDF-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.48

logP 0.5328

PSA 57.53

MR 24.2116

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.0143

PM7_Total_Energy_ev -1458.04517

PM7_Electronic_Energy_ev -5348.59748

PM7_Dipole_Debye 2.52373

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.894

PM7_LUMO_Energy_ev -0.384

PM7_COSMO_Area_square_ang 132.94

PM7_COSMO_Volue_cubic_ang 119.74

PM7_Electron_Affinity_ev 0.384

PM7_Ionization_Energy_ev 9.894

PM7_Energy_Gap_ev 9.51

PM7_Global_Hardness_ev 4.755

PM7_Global_Softness_ev 0.2103049421661409

PM7_Chemical_Potential_ev -5.139

PM7_Electronigativity_ev 5.139

PM7_Back_Donation_Energy_ev -1.18875

PM7_Electrophilicity_ev 2.777005362776025

OPENEYE_Name (~{Z})-2-hydroxybut-2-enoic acid

SMILES C(=C(C(=O)O)O)C

Canonical_SMILES C/C=C(/C(=O)O)O

InChI 1/C4H6O3/c1-2-3(5)4(6)7/h2,5H,1H3,(H,6,7)/f/h6H

InChI_3D 1S/C4H6O3/c1-2-3(5)4(6)7/h2,5H,1H3,(H,6,7)/b3-2-

AuxInfo 1/1/N:4,1,2,3,6,5,7/E:(6,7)/F:4,1,2,3,6,7,5/rA:13nCCCCOOOHHHHHH/rB:w1;s2;s1;d3;s2;s3;s1;s4;s4;s4;s6;s7;/rC:;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;-.5,-2.5981,0;-1.5,-.866,0;1,-1.7321,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.75,-1.299,0;1.25,-2.1651,0;

Duplicates ChEBI188959_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188959_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188959_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188959_t0.sdf

Formula	C₄H₆O₃
MW	102.09
InChIKey	RTWLEDIMOQVWDF-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.48
logP	0.5328
PSA	57.53
MR	24.2116
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.0143
PM7_Total_Energy_ev	-1458.04517
PM7_Electronic_Energy_ev	-5348.59748
PM7_Dipole_Debye	2.52373
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.894
PM7_LUMO_Energy_ev	-0.384
PM7_COSMO_Area_square_ang	132.94
PM7_COSMO_Volue_cubic_ang	119.74
PM7_Electron_Affinity_ev	0.384
PM7_Ionization_Energy_ev	9.894
PM7_Energy_Gap_ev	9.51
PM7_Global_Hardness_ev	4.755
PM7_Global_Softness_ev	0.2103049421661409
PM7_Chemical_Potential_ev	-5.139
PM7_Electronigativity_ev	5.139
PM7_Back_Donation_Energy_ev	-1.18875
PM7_Electrophilicity_ev	2.777005362776025
OPENEYE_Name	(~{Z})-2-hydroxybut-2-enoic acid
SMILES	C(=C(C(=O)O)O)C
Canonical_SMILES	C/C=C(/C(=O)O)O
InChI	1/C4H6O3/c1-2-3(5)4(6)7/h2,5H,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C4H6O3/c1-2-3(5)4(6)7/h2,5H,1H3,(H,6,7)/b3-2-
AuxInfo	1/1/N:4,1,2,3,6,5,7/E:(6,7)/F:4,1,2,3,6,7,5/rA:13nCCCCOOOHHHHHH/rB:w1;s2;s1;d3;s2;s3;s1;s4;s4;s4;s6;s7;/rC:;-.5,-.866,0;0,-1.7321,0;-.5,.866,0;-.5,-2.5981,0;-1.5,-.866,0;1,-1.7321,0;.5,0,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-1.75,-1.299,0;1.25,-2.1651,0;
Duplicates	ChEBI188959_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188959_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188959_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188959_t0.sdf