CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38368 (12306)

Formula C₅H₈O₂

MW 100.12

InChIKey UIUWNILCHFBLEQ-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

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 0.23

logP 1.0372

PSA 37.3

MR 27.4468

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.00021

PM7_Total_Energy_ev -1312.9842

PM7_Electronic_Energy_ev -5052.64778

PM7_Dipole_Debye 1.9168

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.05

PM7_LUMO_Energy_ev 0.741

PM7_COSMO_Area_square_ang 146.04

PM7_COSMO_Volue_cubic_ang 132.21

PM7_Electron_Affinity_ev -0.741

PM7_Ionization_Energy_ev 10.05

PM7_Energy_Gap_ev 10.791

PM7_Global_Hardness_ev 5.3955

PM7_Global_Softness_ev 0.18533963488091929

PM7_Chemical_Potential_ev -4.6545

PM7_Electronigativity_ev 4.6545

PM7_Back_Donation_Energy_ev -1.348875

PM7_Electrophilicity_ev 2.007633236030025

OPENEYE_Name (~{E})-pent-3-enoic acid

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

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

InChI 1/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/f/h6H

InChI_3D 1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2+

AuxInfo 1/1/N:4,1,2,5,3,6,7/E:(6,7)/F:4,1,2,5,3,7,6/rA:15nCCCCCOOHHHHHHHH/rB:w1;;s1;s2s3;d3;s3;s1;s2;s4;s4;s4;s5;s5;s7;/rC:;-.5,-.866,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;0,-3.4641,0;1.5,-2.5981,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.75,-3.0311,0;

Duplicates ChEBI38368;ChEBI38369;ChEBI38370

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38368.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38368.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38368.sdf

Formula	C₅H₈O₂
MW	100.12
InChIKey	UIUWNILCHFBLEQ-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
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	0.23
logP	1.0372
PSA	37.3
MR	27.4468
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.00021
PM7_Total_Energy_ev	-1312.9842
PM7_Electronic_Energy_ev	-5052.64778
PM7_Dipole_Debye	1.9168
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.05
PM7_LUMO_Energy_ev	0.741
PM7_COSMO_Area_square_ang	146.04
PM7_COSMO_Volue_cubic_ang	132.21
PM7_Electron_Affinity_ev	-0.741
PM7_Ionization_Energy_ev	10.05
PM7_Energy_Gap_ev	10.791
PM7_Global_Hardness_ev	5.3955
PM7_Global_Softness_ev	0.18533963488091929
PM7_Chemical_Potential_ev	-4.6545
PM7_Electronigativity_ev	4.6545
PM7_Back_Donation_Energy_ev	-1.348875
PM7_Electrophilicity_ev	2.007633236030025
OPENEYE_Name	(~{E})-pent-3-enoic acid
SMILES	C(=CCC(=O)O)C
Canonical_SMILES	C/C=C/CC(=O)O
InChI	1/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2+
AuxInfo	1/1/N:4,1,2,5,3,6,7/E:(6,7)/F:4,1,2,5,3,7,6/rA:15nCCCCCOOHHHHHHHH/rB:w1;;s1;s2s3;d3;s3;s1;s2;s4;s4;s4;s5;s5;s7;/rC:;-.5,-.866,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;0,-3.4641,0;1.5,-2.5981,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.75,-3.0311,0;
Duplicates	ChEBI38368;ChEBI38369;ChEBI38370
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38368.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38368.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38368.sdf