CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179470 (95458)

Formula C₇H₁₂O₂

MW 128.17

InChIKey AKOVMBAFZSPEQU-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 4

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 1.05

logP 1.8174

PSA 37.3

MR 37.0608

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.5023

PM7_Total_Energy_ev -1612.95898

PM7_Electronic_Energy_ev -7522.66897

PM7_Dipole_Debye 2.45004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.2

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 179.55

PM7_COSMO_Volue_cubic_ang 175.36

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 10.2

PM7_Energy_Gap_ev 10.05

PM7_Global_Hardness_ev 5.025

PM7_Global_Softness_ev 0.19900497512437812

PM7_Chemical_Potential_ev -5.175

PM7_Electronigativity_ev 5.175

PM7_Back_Donation_Energy_ev -1.25625

PM7_Electrophilicity_ev 2.664738805970149

OPENEYE_Name (~{E})-2-methylhex-2-enoic acid

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

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

InChI 1/C7H12O2/c1-3-4-5-6(2)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/f/h8H

InChI_3D 1S/C7H12O2/c1-3-4-5-6(2)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+

AuxInfo 1/1/N:5,4,7,6,1,2,3,8,9/E:(8,9)/F:5,4,7,6,1,2,3,9,8/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:w1;s2;s2;;s1;s5s6;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s9;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;1.25,-2.1651,0;

Duplicates ChEBI179470;ChEBI179471

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179470.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179470.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179470.sdf

Formula	C₇H₁₂O₂
MW	128.17
InChIKey	AKOVMBAFZSPEQU-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	4
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	1.05
logP	1.8174
PSA	37.3
MR	37.0608
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.5023
PM7_Total_Energy_ev	-1612.95898
PM7_Electronic_Energy_ev	-7522.66897
PM7_Dipole_Debye	2.45004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.2
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	179.55
PM7_COSMO_Volue_cubic_ang	175.36
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	10.2
PM7_Energy_Gap_ev	10.05
PM7_Global_Hardness_ev	5.025
PM7_Global_Softness_ev	0.19900497512437812
PM7_Chemical_Potential_ev	-5.175
PM7_Electronigativity_ev	5.175
PM7_Back_Donation_Energy_ev	-1.25625
PM7_Electrophilicity_ev	2.664738805970149
OPENEYE_Name	(~{E})-2-methylhex-2-enoic acid
SMILES	C(=C(C(=O)O)C)CCC
Canonical_SMILES	C/C(=CCCC)/C(=O)O
InChI	1/C7H12O2/c1-3-4-5-6(2)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H12O2/c1-3-4-5-6(2)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+
AuxInfo	1/1/N:5,4,7,6,1,2,3,8,9/E:(8,9)/F:5,4,7,6,1,2,3,9,8/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:w1;s2;s2;;s1;s5s6;d3;s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s9;/rC:;-.5,-.866,0;0,-1.7321,0;-1.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;-.5,-2.5981,0;1,-1.7321,0;.5,0,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;1.25,-2.1651,0;
Duplicates	ChEBI179470;ChEBI179471
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179470.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179470.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179470.sdf