CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192944 (106432)

Formula C₁₀H₁₆O₂

MW 168.24

InChIKey AWEDVYGPYFSFRJ-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 9

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 2.7637

PSA 37.3

MR 51.0078

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.6628

PM7_Total_Energy_ev -2034.86404

PM7_Electronic_Energy_ev -11475.00297

PM7_Dipole_Debye 1.85189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.704

PM7_LUMO_Energy_ev 0.958

PM7_COSMO_Area_square_ang 217.92

PM7_COSMO_Volue_cubic_ang 242.78

PM7_Electron_Affinity_ev -0.958

PM7_Ionization_Energy_ev 9.704

PM7_Energy_Gap_ev 10.662

PM7_Global_Hardness_ev 5.331

PM7_Global_Softness_ev 0.18758206715438003

PM7_Chemical_Potential_ev -4.373

PM7_Electronigativity_ev 4.373

PM7_Back_Donation_Energy_ev -1.33275

PM7_Electrophilicity_ev 1.7935780341399363

OPENEYE_Name (5~{E})-deca-5,9-dienoic acid

SMILES C=CCCC=CCCCC(=O)O

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

InChI 1/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2,5-6H,1,3-4,7-9H2,(H,11,12)/f/h11H

InChI_3D 1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2,5-6H,1,3-4,7-9H2,(H,11,12)/b6-5+

AuxInfo 1/1/N:1,2,6,7,3,4,8,10,9,5,11,12/E:(11,12)/F:1,2,6,7,3,4,8,10,9,5,12,11/rA:28nCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;w3;;s2;s3s6;s4;s5;s8s9;d5;s5;s1;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;1,0,0;2.5,2.5981,0;3.5,2.5981,0;5.5,6.0622,0;1.5,.866,0;2,1.7321,0;4,3.4641,0;5,5.1962,0;4.5,4.3301,0;6.5,6.0622,0;5,6.9282,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.25,3.0311,0;3.75,2.1651,0;1.067,1.116,0;1.933,.616,0;2.433,1.4821,0;1.567,1.9821,0;3.567,3.7141,0;4.433,3.2141,0;5.433,4.9462,0;4.567,5.4462,0;4.067,4.5801,0;4.933,4.0801,0;5.25,7.3612,0;

Duplicates ChEBI192944

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192944.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192944.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192944.sdf

Formula	C₁₀H₁₆O₂
MW	168.24
InChIKey	AWEDVYGPYFSFRJ-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	9
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	2.7637
PSA	37.3
MR	51.0078
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.6628
PM7_Total_Energy_ev	-2034.86404
PM7_Electronic_Energy_ev	-11475.00297
PM7_Dipole_Debye	1.85189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.704
PM7_LUMO_Energy_ev	0.958
PM7_COSMO_Area_square_ang	217.92
PM7_COSMO_Volue_cubic_ang	242.78
PM7_Electron_Affinity_ev	-0.958
PM7_Ionization_Energy_ev	9.704
PM7_Energy_Gap_ev	10.662
PM7_Global_Hardness_ev	5.331
PM7_Global_Softness_ev	0.18758206715438003
PM7_Chemical_Potential_ev	-4.373
PM7_Electronigativity_ev	4.373
PM7_Back_Donation_Energy_ev	-1.33275
PM7_Electrophilicity_ev	1.7935780341399363
OPENEYE_Name	(5~{E})-deca-5,9-dienoic acid
SMILES	C=CCCC=CCCCC(=O)O
Canonical_SMILES	C=CCC/C=C/CCCC(=O)O
InChI	1/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2,5-6H,1,3-4,7-9H2,(H,11,12)/f/h11H
InChI_3D	1S/C10H16O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2,5-6H,1,3-4,7-9H2,(H,11,12)/b6-5+
AuxInfo	1/1/N:1,2,6,7,3,4,8,10,9,5,11,12/E:(11,12)/F:1,2,6,7,3,4,8,10,9,5,12,11/rA:28nCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:d1;;w3;;s2;s3s6;s4;s5;s8s9;d5;s5;s1;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;1,0,0;2.5,2.5981,0;3.5,2.5981,0;5.5,6.0622,0;1.5,.866,0;2,1.7321,0;4,3.4641,0;5,5.1962,0;4.5,4.3301,0;6.5,6.0622,0;5,6.9282,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2.25,3.0311,0;3.75,2.1651,0;1.067,1.116,0;1.933,.616,0;2.433,1.4821,0;1.567,1.9821,0;3.567,3.7141,0;4.433,3.2141,0;5.433,4.9462,0;4.567,5.4462,0;4.067,4.5801,0;4.933,4.0801,0;5.25,7.3612,0;
Duplicates	ChEBI192944
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192944.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192944.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192944.sdf