CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35964 (11703)

Formula C₅H₆O₂

MW 98.1

InChIKey SDVVLIIVFBKBMG-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 4

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP 0.8132

PSA 37.3

MR 26.9728

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.93921

PM7_Total_Energy_ev -1285.07048

PM7_Electronic_Energy_ev -4674.96802

PM7_Dipole_Debye 2.23862

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.168

PM7_LUMO_Energy_ev -0.943

PM7_COSMO_Area_square_ang 141.3

PM7_COSMO_Volue_cubic_ang 126.68

PM7_Electron_Affinity_ev 0.943

PM7_Ionization_Energy_ev 10.168

PM7_Energy_Gap_ev 9.225

PM7_Global_Hardness_ev 4.6125

PM7_Global_Softness_ev 0.21680216802168023

PM7_Chemical_Potential_ev -5.5555

PM7_Electronigativity_ev 5.5555

PM7_Back_Donation_Energy_ev -1.153125

PM7_Electrophilicity_ev 3.3456455555555555

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

SMILES C=CC=CC(=O)O

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

InChI 1/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/f/h6H

InChI_3D 1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/b4-3+

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(6,7)/F:1,2,3,4,5,7,6/rA:13nCCCCCOOHHHHHH/rB:d1;s2;w3;s4;d5;s5;s1;s1;s2;s3;s4;s7;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;3,1.7321,0;2.5,2.5981,0;4,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,.433,0;4.25,2.1651,0;

Duplicates ChEBI35964;ChEBI37331

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35964.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35964.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35964.sdf

Formula	C₅H₆O₂
MW	98.1
InChIKey	SDVVLIIVFBKBMG-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	4
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	0.8132
PSA	37.3
MR	26.9728
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.93921
PM7_Total_Energy_ev	-1285.07048
PM7_Electronic_Energy_ev	-4674.96802
PM7_Dipole_Debye	2.23862
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.168
PM7_LUMO_Energy_ev	-0.943
PM7_COSMO_Area_square_ang	141.3
PM7_COSMO_Volue_cubic_ang	126.68
PM7_Electron_Affinity_ev	0.943
PM7_Ionization_Energy_ev	10.168
PM7_Energy_Gap_ev	9.225
PM7_Global_Hardness_ev	4.6125
PM7_Global_Softness_ev	0.21680216802168023
PM7_Chemical_Potential_ev	-5.5555
PM7_Electronigativity_ev	5.5555
PM7_Back_Donation_Energy_ev	-1.153125
PM7_Electrophilicity_ev	3.3456455555555555
OPENEYE_Name	(2~{E})-penta-2,4-dienoic acid
SMILES	C=CC=CC(=O)O
Canonical_SMILES	C=C/C=C/C(=O)O
InChI	1/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/f/h6H
InChI_3D	1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)/b4-3+
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(6,7)/F:1,2,3,4,5,7,6/rA:13nCCCCCOOHHHHHH/rB:d1;s2;w3;s4;d5;s5;s1;s1;s2;s3;s4;s7;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;3,1.7321,0;2.5,2.5981,0;4,1.7321,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,.433,0;4.25,2.1651,0;
Duplicates	ChEBI35964;ChEBI37331
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35964.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35964.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35964.sdf