CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180313 (96187)

Formula C₈H₁₄O₂

MW 142.2

InChIKey IWPOSDLLFZKGOW-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 7

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 1.58

logP 2.2075

PSA 37.3

MR 41.8678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.51862

PM7_Total_Energy_ev -1762.84653

PM7_Electronic_Energy_ev -8441.54539

PM7_Dipole_Debye 1.96524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.048

PM7_LUMO_Energy_ev 0.718

PM7_COSMO_Area_square_ang 205.57

PM7_COSMO_Volue_cubic_ang 197.47

PM7_Electron_Affinity_ev -0.718

PM7_Ionization_Energy_ev 10.048

PM7_Energy_Gap_ev 10.766

PM7_Global_Hardness_ev 5.383

PM7_Global_Softness_ev 0.18577001671930152

PM7_Chemical_Potential_ev -4.665

PM7_Electronigativity_ev 4.665

PM7_Back_Donation_Energy_ev -1.34575

PM7_Electrophilicity_ev 2.0213844510496006

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

SMILES C(=CCCCC)CC(=O)O

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

InChI 1/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h5-6H,2-4,7H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h5-6H,2-4,7H2,1H3,(H,9,10)/b6-5+

AuxInfo 1/1/N:4,7,8,6,2,1,5,3,9,10/E:(9,10)/F:4,7,8,6,2,1,5,3,10,9/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;;;s1s3;s2;s4;s6s7;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;-.5,-.866,0;-1,1.7321,0;1.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;1,-3.4641,0;.5,-2.5981,0;-.5,2.5981,0;-2,1.7321,0;.5,0,0;-1,-.866,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-2.25,2.1651,0;

Duplicates ChEBI180313;ChEBI180314

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180313.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180313.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180313.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	IWPOSDLLFZKGOW-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	7
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	1.58
logP	2.2075
PSA	37.3
MR	41.8678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.51862
PM7_Total_Energy_ev	-1762.84653
PM7_Electronic_Energy_ev	-8441.54539
PM7_Dipole_Debye	1.96524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.048
PM7_LUMO_Energy_ev	0.718
PM7_COSMO_Area_square_ang	205.57
PM7_COSMO_Volue_cubic_ang	197.47
PM7_Electron_Affinity_ev	-0.718
PM7_Ionization_Energy_ev	10.048
PM7_Energy_Gap_ev	10.766
PM7_Global_Hardness_ev	5.383
PM7_Global_Softness_ev	0.18577001671930152
PM7_Chemical_Potential_ev	-4.665
PM7_Electronigativity_ev	4.665
PM7_Back_Donation_Energy_ev	-1.34575
PM7_Electrophilicity_ev	2.0213844510496006
OPENEYE_Name	(~{E})-oct-3-enoic acid
SMILES	C(=CCCCC)CC(=O)O
Canonical_SMILES	CCCC/C=C/CC(=O)O
InChI	1/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h5-6H,2-4,7H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h5-6H,2-4,7H2,1H3,(H,9,10)/b6-5+
AuxInfo	1/1/N:4,7,8,6,2,1,5,3,9,10/E:(9,10)/F:4,7,8,6,2,1,5,3,10,9/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;;;s1s3;s2;s4;s6s7;d3;s3;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;-.5,-.866,0;-1,1.7321,0;1.5,-4.3301,0;-.5,.866,0;0,-1.7321,0;1,-3.4641,0;.5,-2.5981,0;-.5,2.5981,0;-2,1.7321,0;.5,0,0;-1,-.866,0;1.067,-4.5801,0;1.933,-4.0801,0;1.75,-4.7631,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-2.25,2.1651,0;
Duplicates	ChEBI180313;ChEBI180314
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180313.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180313.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180313.sdf