CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179472 (95459)

Formula C₇H₁₂O₂

MW 128.17

InChIKey FEUFEGJTJIHPOF-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 5

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 1.4

logP 1.8174

PSA 37.3

MR 37.0608

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.54096

PM7_Total_Energy_ev -1612.74254

PM7_Electronic_Energy_ev -7592.62046

PM7_Dipole_Debye 2.1247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.687

PM7_LUMO_Energy_ev -0.304

PM7_COSMO_Area_square_ang 180.14

PM7_COSMO_Volue_cubic_ang 176.88

PM7_Electron_Affinity_ev 0.304

PM7_Ionization_Energy_ev 10.687

PM7_Energy_Gap_ev 10.383

PM7_Global_Hardness_ev 5.1915

PM7_Global_Softness_ev 0.19262255610131945

PM7_Chemical_Potential_ev -5.4955

PM7_Electronigativity_ev 5.4955

PM7_Back_Donation_Energy_ev -1.297875

PM7_Electrophilicity_ev 2.90865070307233

OPENEYE_Name 2-methylenehexanoic acid

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

Canonical_SMILES CCCCC(=C)C(=O)O

InChI 1/C7H12O2/c1-3-4-5-6(2)7(8)9/h2-5H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C7H12O2/c1-3-4-5-6(2)7(8)9/h2-5H2,1H3,(H,8,9)

AuxInfo 1/1/N:4,1,6,7,5,2,3,8,9/E:(8,9)/F:4,1,6,7,5,2,3,9,8/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:d1;s2;;s2;s4;s5s6;d3;s3;s1;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;1,0,0;1.5,.866,0;3,-3.4641,0;1.5,-.866,0;2.5,-2.5981,0;2,-1.7321,0;2.5,.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;2.567,-3.7141,0;3.433,-3.2141,0;3.25,-3.8971,0;1.067,-1.116,0;1.933,-.616,0;2.933,-2.3481,0;2.067,-2.8481,0;1.567,-1.9821,0;2.433,-1.4821,0;1.25,2.1651,0;

Duplicates ChEBI179472

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179472.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179472.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179472.sdf

Formula	C₇H₁₂O₂
MW	128.17
InChIKey	FEUFEGJTJIHPOF-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	5
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	1.4
logP	1.8174
PSA	37.3
MR	37.0608
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.54096
PM7_Total_Energy_ev	-1612.74254
PM7_Electronic_Energy_ev	-7592.62046
PM7_Dipole_Debye	2.1247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.687
PM7_LUMO_Energy_ev	-0.304
PM7_COSMO_Area_square_ang	180.14
PM7_COSMO_Volue_cubic_ang	176.88
PM7_Electron_Affinity_ev	0.304
PM7_Ionization_Energy_ev	10.687
PM7_Energy_Gap_ev	10.383
PM7_Global_Hardness_ev	5.1915
PM7_Global_Softness_ev	0.19262255610131945
PM7_Chemical_Potential_ev	-5.4955
PM7_Electronigativity_ev	5.4955
PM7_Back_Donation_Energy_ev	-1.297875
PM7_Electrophilicity_ev	2.90865070307233
OPENEYE_Name	2-methylenehexanoic acid
SMILES	C=C(C(=O)O)CCCC
Canonical_SMILES	CCCCC(=C)C(=O)O
InChI	1/C7H12O2/c1-3-4-5-6(2)7(8)9/h2-5H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H12O2/c1-3-4-5-6(2)7(8)9/h2-5H2,1H3,(H,8,9)
AuxInfo	1/1/N:4,1,6,7,5,2,3,8,9/E:(8,9)/F:4,1,6,7,5,2,3,9,8/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:d1;s2;;s2;s4;s5s6;d3;s3;s1;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;1,0,0;1.5,.866,0;3,-3.4641,0;1.5,-.866,0;2.5,-2.5981,0;2,-1.7321,0;2.5,.866,0;1,1.7321,0;-.25,-.433,0;-.25,.433,0;2.567,-3.7141,0;3.433,-3.2141,0;3.25,-3.8971,0;1.067,-1.116,0;1.933,-.616,0;2.933,-2.3481,0;2.067,-2.8481,0;1.567,-1.9821,0;2.433,-1.4821,0;1.25,2.1651,0;
Duplicates	ChEBI179472
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179472.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179472.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179472.sdf