CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38871 (12525)

Formula C₄H₆O₃

MW 102.09

InChIKey NVPCGXUWUBHZBD-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 1

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 -0.36

logP 0.5328

PSA 57.53

MR 24.2116

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.05208

PM7_Total_Energy_ev -1458.39603

PM7_Electronic_Energy_ev -5327.33404

PM7_Dipole_Debye 4.64649

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.127

PM7_LUMO_Energy_ev -0.054

PM7_COSMO_Area_square_ang 134.36

PM7_COSMO_Volue_cubic_ang 121.05

PM7_Electron_Affinity_ev 0.054

PM7_Ionization_Energy_ev 10.127

PM7_Energy_Gap_ev 10.073

PM7_Global_Hardness_ev 5.0365

PM7_Global_Softness_ev 0.19855058076044874

PM7_Chemical_Potential_ev -5.0905

PM7_Electronigativity_ev 5.0905

PM7_Back_Donation_Energy_ev -1.259125

PM7_Electrophilicity_ev 2.5725394867467486

OPENEYE_Name (~{Z})-3-hydroxybut-2-enoic acid

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

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

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

InChI_3D 1S/C4H6O3/c1-3(5)2-4(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;s1;s2;d3;s2;s3;s1;s4;s4;s4;s6;s7;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.5,.866,0;0,-1.7321,0;0,1.7321,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.25,-2.1651,0;-.25,2.1651,0;

Duplicates ChEBI38871

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38871.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38871.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38871.sdf

Formula	C₄H₆O₃
MW	102.09
InChIKey	NVPCGXUWUBHZBD-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	1
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	-0.36
logP	0.5328
PSA	57.53
MR	24.2116
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.05208
PM7_Total_Energy_ev	-1458.39603
PM7_Electronic_Energy_ev	-5327.33404
PM7_Dipole_Debye	4.64649
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.127
PM7_LUMO_Energy_ev	-0.054
PM7_COSMO_Area_square_ang	134.36
PM7_COSMO_Volue_cubic_ang	121.05
PM7_Electron_Affinity_ev	0.054
PM7_Ionization_Energy_ev	10.127
PM7_Energy_Gap_ev	10.073
PM7_Global_Hardness_ev	5.0365
PM7_Global_Softness_ev	0.19855058076044874
PM7_Chemical_Potential_ev	-5.0905
PM7_Electronigativity_ev	5.0905
PM7_Back_Donation_Energy_ev	-1.259125
PM7_Electrophilicity_ev	2.5725394867467486
OPENEYE_Name	(~{Z})-3-hydroxybut-2-enoic acid
SMILES	C(=C(C)O)C(=O)O
Canonical_SMILES	C/C(=C/C(=O)O)/O
InChI	1/C4H6O3/c1-3(5)2-4(6)7/h2,5H,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C4H6O3/c1-3(5)2-4(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;s1;s2;d3;s2;s3;s1;s4;s4;s4;s6;s7;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-1.5,.866,0;0,-1.7321,0;0,1.7321,0;.5,0,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.25,-2.1651,0;-.25,2.1651,0;
Duplicates	ChEBI38871
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38871.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38871.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38871.sdf