CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180307 (96183)

Formula C₈H₁₄O₂

MW 142.2

InChIKey OZYYQTRHHXLTKX-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 7

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 1.65

logP 2.2075

PSA 37.3

MR 41.8678

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.45336

PM7_Total_Energy_ev -1762.71364

PM7_Electronic_Energy_ev -8495.45359

PM7_Dipole_Debye 1.81055

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.234

PM7_LUMO_Energy_ev 0.774

PM7_COSMO_Area_square_ang 205.55

PM7_COSMO_Volue_cubic_ang 199.77

PM7_Electron_Affinity_ev -0.774

PM7_Ionization_Energy_ev 10.234

PM7_Energy_Gap_ev 11.008

PM7_Global_Hardness_ev 5.504

PM7_Global_Softness_ev 0.1816860465116279

PM7_Chemical_Potential_ev -4.73

PM7_Electronigativity_ev 4.73

PM7_Back_Donation_Energy_ev -1.376

PM7_Electrophilicity_ev 2.032421875

OPENEYE_Name oct-7-enoic acid

SMILES C=CCCCCCC(=O)O

Canonical_SMILES C=CCCCCCC(=O)O

InChI 1/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h2H,1,3-7H2,(H,9,10)/f/h9H

InChI_3D 1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h2H,1,3-7H2,(H,9,10)

AuxInfo 1/1/N:1,2,4,6,8,7,5,3,9,10/E:(9,10)/F:1,2,4,6,8,7,5,3,10,9/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6s7;d3;s3;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;1,0,0;4,5.1962,0;1.5,.866,0;3.5,4.3301,0;2,1.7321,0;3,3.4641,0;2.5,2.5981,0;5,5.1962,0;3.5,6.0622,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;3.933,4.0801,0;3.067,4.5801,0;1.567,1.9821,0;2.433,1.4821,0;3.433,3.2141,0;2.567,3.7141,0;2.067,2.8481,0;2.933,2.3481,0;3.75,6.4952,0;

Duplicates ChEBI180307

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180307.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180307.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180307.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	OZYYQTRHHXLTKX-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	7
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	1.65
logP	2.2075
PSA	37.3
MR	41.8678
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.45336
PM7_Total_Energy_ev	-1762.71364
PM7_Electronic_Energy_ev	-8495.45359
PM7_Dipole_Debye	1.81055
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.234
PM7_LUMO_Energy_ev	0.774
PM7_COSMO_Area_square_ang	205.55
PM7_COSMO_Volue_cubic_ang	199.77
PM7_Electron_Affinity_ev	-0.774
PM7_Ionization_Energy_ev	10.234
PM7_Energy_Gap_ev	11.008
PM7_Global_Hardness_ev	5.504
PM7_Global_Softness_ev	0.1816860465116279
PM7_Chemical_Potential_ev	-4.73
PM7_Electronigativity_ev	4.73
PM7_Back_Donation_Energy_ev	-1.376
PM7_Electrophilicity_ev	2.032421875
OPENEYE_Name	oct-7-enoic acid
SMILES	C=CCCCCCC(=O)O
Canonical_SMILES	C=CCCCCCC(=O)O
InChI	1/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h2H,1,3-7H2,(H,9,10)/f/h9H
InChI_3D	1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h2H,1,3-7H2,(H,9,10)
AuxInfo	1/1/N:1,2,4,6,8,7,5,3,9,10/E:(9,10)/F:1,2,4,6,8,7,5,3,10,9/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6s7;d3;s3;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;1,0,0;4,5.1962,0;1.5,.866,0;3.5,4.3301,0;2,1.7321,0;3,3.4641,0;2.5,2.5981,0;5,5.1962,0;3.5,6.0622,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;3.933,4.0801,0;3.067,4.5801,0;1.567,1.9821,0;2.433,1.4821,0;3.433,3.2141,0;2.567,3.7141,0;2.067,2.8481,0;2.933,2.3481,0;3.75,6.4952,0;
Duplicates	ChEBI180307
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180307.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180307.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180307.sdf