CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1113_t0 (262)

Formula C₅H₆O₃

MW 114.1

InChIKey VHTQQDXPNUTMNB-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 4

Unbranched_Chain 3

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 0.12

logP 0.6989

PSA 57.53

MR 28.5446

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.21199

PM7_Total_Energy_ev -1580.0974

PM7_Electronic_Energy_ev -6111.48387

PM7_Dipole_Debye 2.03006

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.52

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 147.92

PM7_COSMO_Volue_cubic_ang 136.89

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 9.52

PM7_Energy_Gap_ev 8.59

PM7_Global_Hardness_ev 4.295

PM7_Global_Softness_ev 0.23282887077997672

PM7_Chemical_Potential_ev -5.225

PM7_Electronigativity_ev 5.225

PM7_Back_Donation_Energy_ev -1.07375

PM7_Electrophilicity_ev 3.178186845168801

OPENEYE_Name (2~{E})-2-hydroxypenta-2,4-dienoic acid

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

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

InChI 1/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/f/h7H

InChI_3D 1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/b4-3+

AuxInfo 1/1/N:1,2,3,4,5,7,6,8/E:(7,8)/F:1,2,3,4,5,7,8,6/rA:14nCCCCCOOOHHHHHH/rB:d1;s2;w3;s4;d5;s4;s5;s1;s1;s2;s3;s7;s8;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;3,1.7321,0;4,1.7321,0;3,0,0;2.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;3.5,0,0;2.75,3.0311,0;

Duplicates ChEBI1113_t0;ChEBI18355_t0;ChEBI48643_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1113_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1113_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1113_t0.sdf

Formula	C₅H₆O₃
MW	114.1
InChIKey	VHTQQDXPNUTMNB-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	4
Unbranched_Chain	3
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	0.12
logP	0.6989
PSA	57.53
MR	28.5446
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.21199
PM7_Total_Energy_ev	-1580.0974
PM7_Electronic_Energy_ev	-6111.48387
PM7_Dipole_Debye	2.03006
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.52
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	147.92
PM7_COSMO_Volue_cubic_ang	136.89
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	9.52
PM7_Energy_Gap_ev	8.59
PM7_Global_Hardness_ev	4.295
PM7_Global_Softness_ev	0.23282887077997672
PM7_Chemical_Potential_ev	-5.225
PM7_Electronigativity_ev	5.225
PM7_Back_Donation_Energy_ev	-1.07375
PM7_Electrophilicity_ev	3.178186845168801
OPENEYE_Name	(2~{E})-2-hydroxypenta-2,4-dienoic acid
SMILES	C=CC=C(C(=O)O)O
Canonical_SMILES	O/C(=C/C=C)/C(=O)O
InChI	1/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/f/h7H
InChI_3D	1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/b4-3+
AuxInfo	1/1/N:1,2,3,4,5,7,6,8/E:(7,8)/F:1,2,3,4,5,7,8,6/rA:14nCCCCCOOOHHHHHH/rB:d1;s2;w3;s4;d5;s4;s5;s1;s1;s2;s3;s7;s8;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;3,1.7321,0;4,1.7321,0;3,0,0;2.5,2.5981,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;3.5,0,0;2.75,3.0311,0;
Duplicates	ChEBI1113_t0;ChEBI18355_t0;ChEBI48643_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1113_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1113_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1113_t0.sdf