CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187499 (101921)

Formula C₁₂H₁₄O₂

MW 190.24

InChIKey JSPNCMDQJNUPED-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 11

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 3.05

logP 2.8719

PSA 37.3

MR 59.1998

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.93502

PM7_Total_Energy_ev -2251.60934

PM7_Electronic_Energy_ev -11716.74378

PM7_Dipole_Debye 1.87507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.611

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 261.29

PM7_COSMO_Volue_cubic_ang 253.31

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 8.611

PM7_Energy_Gap_ev 7.591

PM7_Global_Hardness_ev 3.7955

PM7_Global_Softness_ev 0.26346989856408903

PM7_Chemical_Potential_ev -4.8155

PM7_Electronigativity_ev 4.8155

PM7_Back_Donation_Energy_ev -0.948875

PM7_Electrophilicity_ev 3.054807041233039

OPENEYE_Name (3~{Z},5~{Z},7~{Z},9~{Z})-dodeca-3,5,7,9,11-pentaenoic acid

SMILES C=CC=CC=CC=CC=CCC(=O)O

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

InChI 1/C12H14O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-10H,1,11H2,(H,13,14)/f/h13H

InChI_3D 1S/C12H14O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-10H,1,11H2,(H,13,14)/b4-3-,6-5-,8-7-,10-9-

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14/E:(13,14)/F:1,2,3,4,5,6,7,8,9,10,12,11,14,13/rA:28nCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s2;w3;s4;w5;s6;w7;s8;w9;;s10s11;d11;s11;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s14;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;3,1.7321,0;4,1.7321,0;4.5,2.5981,0;5.5,2.5981,0;6,3.4641,0;7,3.4641,0;8,5.1962,0;7.5,4.3301,0;9,5.1962,0;7.5,6.0622,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,.433,0;2.75,2.1651,0;4.25,1.299,0;4.25,3.0311,0;5.75,2.1651,0;5.75,3.8971,0;7.25,3.0311,0;7.067,4.5801,0;7.933,4.0801,0;7.75,6.4952,0;

Duplicates ChEBI187499;ChEBI187712

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187499.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187499.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187499.sdf

Formula	C₁₂H₁₄O₂
MW	190.24
InChIKey	JSPNCMDQJNUPED-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	11
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	3.05
logP	2.8719
PSA	37.3
MR	59.1998
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.93502
PM7_Total_Energy_ev	-2251.60934
PM7_Electronic_Energy_ev	-11716.74378
PM7_Dipole_Debye	1.87507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.611
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	261.29
PM7_COSMO_Volue_cubic_ang	253.31
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	8.611
PM7_Energy_Gap_ev	7.591
PM7_Global_Hardness_ev	3.7955
PM7_Global_Softness_ev	0.26346989856408903
PM7_Chemical_Potential_ev	-4.8155
PM7_Electronigativity_ev	4.8155
PM7_Back_Donation_Energy_ev	-0.948875
PM7_Electrophilicity_ev	3.054807041233039
OPENEYE_Name	(3~{Z},5~{Z},7~{Z},9~{Z})-dodeca-3,5,7,9,11-pentaenoic acid
SMILES	C=CC=CC=CC=CC=CCC(=O)O
Canonical_SMILES	C=C/C=CC=C/C=CC=C/CC(=O)O
InChI	1/C12H14O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-10H,1,11H2,(H,13,14)/f/h13H
InChI_3D	1S/C12H14O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-10H,1,11H2,(H,13,14)/b4-3-,6-5-,8-7-,10-9-
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14/E:(13,14)/F:1,2,3,4,5,6,7,8,9,10,12,11,14,13/rA:28nCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s2;w3;s4;w5;s6;w7;s8;w9;;s10s11;d11;s11;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s14;/rC:;1,0,0;1.5,.866,0;2.5,.866,0;3,1.7321,0;4,1.7321,0;4.5,2.5981,0;5.5,2.5981,0;6,3.4641,0;7,3.4641,0;8,5.1962,0;7.5,4.3301,0;9,5.1962,0;7.5,6.0622,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.25,1.299,0;2.75,.433,0;2.75,2.1651,0;4.25,1.299,0;4.25,3.0311,0;5.75,2.1651,0;5.75,3.8971,0;7.25,3.0311,0;7.067,4.5801,0;7.933,4.0801,0;7.75,6.4952,0;
Duplicates	ChEBI187499;ChEBI187712
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187499.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187499.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187499.sdf