CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186905 (101383)

Formula C₉H₁₆O₂

MW 156.22

InChIKey AWQOXJOAQMCOED-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 8

Unbranched_Chain 8

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 2.14

logP 2.5976

PSA 37.3

MR 46.6748

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.49822

PM7_Total_Energy_ev -1912.67656

PM7_Electronic_Energy_ev -9717.12708

PM7_Dipole_Debye 1.62926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.206

PM7_LUMO_Energy_ev 0.78

PM7_COSMO_Area_square_ang 225.72

PM7_COSMO_Volue_cubic_ang 222.1

PM7_Electron_Affinity_ev -0.78

PM7_Ionization_Energy_ev 10.206

PM7_Energy_Gap_ev 10.986

PM7_Global_Hardness_ev 5.493

PM7_Global_Softness_ev 0.1820498816675769

PM7_Chemical_Potential_ev -4.713

PM7_Electronigativity_ev 4.713

PM7_Back_Donation_Energy_ev -1.37325

PM7_Electrophilicity_ev 2.021879574003277

OPENEYE_Name non-8-enoic acid

SMILES C=CCCCCCCC(=O)O

Canonical_SMILES C=CCCCCCCC(=O)O

InChI 1/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h2H,1,3-8H2,(H,10,11)/f/h10H

InChI_3D 1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h2H,1,3-8H2,(H,10,11)

AuxInfo 1/1/N:1,2,4,6,8,9,7,5,3,10,11/E:(10,11)/F:1,2,4,6,8,9,7,5,3,11,10/rA:27nCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6;s7s8;d3;s3;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;1,0,0;4.5,6.0622,0;1.5,.866,0;4,5.1962,0;2,1.7321,0;3.5,4.3301,0;2.5,2.5981,0;3,3.4641,0;5.5,6.0622,0;4,6.9282,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;4.433,4.9462,0;3.567,5.4462,0;1.567,1.9821,0;2.433,1.4821,0;3.933,4.0801,0;3.067,4.5801,0;2.067,2.8481,0;2.933,2.3481,0;3.433,3.2141,0;2.567,3.7141,0;4.25,7.3612,0;

Duplicates ChEBI186905

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186905.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186905.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186905.sdf

Formula	C₉H₁₆O₂
MW	156.22
InChIKey	AWQOXJOAQMCOED-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	8
Unbranched_Chain	8
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	2.14
logP	2.5976
PSA	37.3
MR	46.6748
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.49822
PM7_Total_Energy_ev	-1912.67656
PM7_Electronic_Energy_ev	-9717.12708
PM7_Dipole_Debye	1.62926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.206
PM7_LUMO_Energy_ev	0.78
PM7_COSMO_Area_square_ang	225.72
PM7_COSMO_Volue_cubic_ang	222.1
PM7_Electron_Affinity_ev	-0.78
PM7_Ionization_Energy_ev	10.206
PM7_Energy_Gap_ev	10.986
PM7_Global_Hardness_ev	5.493
PM7_Global_Softness_ev	0.1820498816675769
PM7_Chemical_Potential_ev	-4.713
PM7_Electronigativity_ev	4.713
PM7_Back_Donation_Energy_ev	-1.37325
PM7_Electrophilicity_ev	2.021879574003277
OPENEYE_Name	non-8-enoic acid
SMILES	C=CCCCCCCC(=O)O
Canonical_SMILES	C=CCCCCCCC(=O)O
InChI	1/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h2H,1,3-8H2,(H,10,11)/f/h10H
InChI_3D	1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h2H,1,3-8H2,(H,10,11)
AuxInfo	1/1/N:1,2,4,6,8,9,7,5,3,10,11/E:(10,11)/F:1,2,4,6,8,9,7,5,3,11,10/rA:27nCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5;s6;s7s8;d3;s3;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;1,0,0;4.5,6.0622,0;1.5,.866,0;4,5.1962,0;2,1.7321,0;3.5,4.3301,0;2.5,2.5981,0;3,3.4641,0;5.5,6.0622,0;4,6.9282,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;4.433,4.9462,0;3.567,5.4462,0;1.567,1.9821,0;2.433,1.4821,0;3.933,4.0801,0;3.067,4.5801,0;2.067,2.8481,0;2.933,2.3481,0;3.433,3.2141,0;2.567,3.7141,0;4.25,7.3612,0;
Duplicates	ChEBI186905
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186905.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186905.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186905.sdf