CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180306 (96182)

Formula C₈H₁₄O₂

MW 142.2

InChIKey DURJBIVOBGHCHY-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

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 1.48

logP 2.2075

PSA 37.3

MR 41.8678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.1075

PM7_Total_Energy_ev -1762.80662

PM7_Electronic_Energy_ev -8850.278

PM7_Dipole_Debye 1.8058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.095

PM7_LUMO_Energy_ev 0.718

PM7_COSMO_Area_square_ang 199.98

PM7_COSMO_Volue_cubic_ang 199.48

PM7_Electron_Affinity_ev -0.718

PM7_Ionization_Energy_ev 10.095

PM7_Energy_Gap_ev 10.813

PM7_Global_Hardness_ev 5.4065

PM7_Global_Softness_ev 0.18496254508462037

PM7_Chemical_Potential_ev -4.6885

PM7_Electronigativity_ev 4.6885

PM7_Back_Donation_Energy_ev -1.351625

PM7_Electrophilicity_ev 2.032926315546102

OPENEYE_Name 3-methyleneheptanoic acid

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

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

InChI 1/C8H14O2/c1-3-4-5-7(2)6-8(9)10/h2-6H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H14O2/c1-3-4-5-7(2)6-8(9)10/h2-6H2,1H3,(H,9,10)

AuxInfo 1/1/N:4,1,7,8,6,5,2,3,9,10/E:(9,10)/F:4,1,7,8,6,5,2,3,10,9/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;;s2s3;s2;s4;s6s7;d3;s3;s1;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;1,0,0;2,1.7321,0;3,-3.4641,0;1.5,.866,0;1.5,-.866,0;2.5,-2.5981,0;2,-1.7321,0;3,1.7321,0;1.5,2.5981,0;-.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;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;1.75,3.0311,0;

Duplicates ChEBI180306

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180306.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180306.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180306.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	DURJBIVOBGHCHY-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
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	1.48
logP	2.2075
PSA	37.3
MR	41.8678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.1075
PM7_Total_Energy_ev	-1762.80662
PM7_Electronic_Energy_ev	-8850.278
PM7_Dipole_Debye	1.8058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.095
PM7_LUMO_Energy_ev	0.718
PM7_COSMO_Area_square_ang	199.98
PM7_COSMO_Volue_cubic_ang	199.48
PM7_Electron_Affinity_ev	-0.718
PM7_Ionization_Energy_ev	10.095
PM7_Energy_Gap_ev	10.813
PM7_Global_Hardness_ev	5.4065
PM7_Global_Softness_ev	0.18496254508462037
PM7_Chemical_Potential_ev	-4.6885
PM7_Electronigativity_ev	4.6885
PM7_Back_Donation_Energy_ev	-1.351625
PM7_Electrophilicity_ev	2.032926315546102
OPENEYE_Name	3-methyleneheptanoic acid
SMILES	C=C(CC(=O)O)CCCC
Canonical_SMILES	CCCCC(=C)CC(=O)O
InChI	1/C8H14O2/c1-3-4-5-7(2)6-8(9)10/h2-6H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H14O2/c1-3-4-5-7(2)6-8(9)10/h2-6H2,1H3,(H,9,10)
AuxInfo	1/1/N:4,1,7,8,6,5,2,3,9,10/E:(9,10)/F:4,1,7,8,6,5,2,3,10,9/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;;s2s3;s2;s4;s6s7;d3;s3;s1;s1;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;1,0,0;2,1.7321,0;3,-3.4641,0;1.5,.866,0;1.5,-.866,0;2.5,-2.5981,0;2,-1.7321,0;3,1.7321,0;1.5,2.5981,0;-.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;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;1.75,3.0311,0;
Duplicates	ChEBI180306
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180306.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180306.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180306.sdf