CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179917 (95833)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey ASTBWPMXGJCVAM-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 29

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 2.54

logP 3.0959

PSA 37.3

MR 59.6738

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.78269

PM7_Total_Energy_ev -2279.67556

PM7_Electronic_Energy_ev -12488.65119

PM7_Dipole_Debye 2.21813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -0.329

PM7_COSMO_Area_square_ang 266.36

PM7_COSMO_Volue_cubic_ang 267.33

PM7_Electron_Affinity_ev 0.329

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -4.499

PM7_Electronigativity_ev 4.499

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 2.426978537170264

OPENEYE_Name (2~{E},6~{E},8~{E},10~{E})-dodeca-2,6,8,10-tetraenoic acid

SMILES C(=CC=CCCC=CC(=O)O)C=CC

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

InChI 1/C12H16O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-7,10-11H,8-9H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H16O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-7,10-11H,8-9H2,1H3,(H,13,14)/b3-2+,5-4+,7-6+,11-10+

AuxInfo 1/1/N:10,6,3,1,2,4,7,11,12,8,5,9,13,14/E:(13,14)/F:10,6,3,1,2,4,7,11,12,8,5,9,14,13/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;w3;w4;w5;s5;s6;s7;s8s11;d9;s9;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s14;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,-6.0622,0;0,1.7321,0;-.5,-2.5981,0;1,-5.1962,0;1,-6.9282,0;1,1.7321,0;0,-3.4641,0;.5,-4.3301,0;2,-6.9282,0;.5,-7.7942,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;0,-6.0622,0;-.25,2.1651,0;-1,-2.5981,0;1.5,-5.1962,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;.433,-3.2141,0;-.433,-3.7141,0;.067,-4.5801,0;.933,-4.0801,0;.75,-8.2272,0;

Duplicates ChEBI179917;ChEBI179919

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179917.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179917.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179917.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	ASTBWPMXGJCVAM-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	29
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	2.54
logP	3.0959
PSA	37.3
MR	59.6738
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.78269
PM7_Total_Energy_ev	-2279.67556
PM7_Electronic_Energy_ev	-12488.65119
PM7_Dipole_Debye	2.21813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-0.329
PM7_COSMO_Area_square_ang	266.36
PM7_COSMO_Volue_cubic_ang	267.33
PM7_Electron_Affinity_ev	0.329
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-4.499
PM7_Electronigativity_ev	4.499
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	2.426978537170264
OPENEYE_Name	(2~{E},6~{E},8~{E},10~{E})-dodeca-2,6,8,10-tetraenoic acid
SMILES	C(=CC=CCCC=CC(=O)O)C=CC
Canonical_SMILES	C/C=C/C=C/C=C/CC/C=C/C(=O)O
InChI	1/C12H16O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-7,10-11H,8-9H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H16O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-7,10-11H,8-9H2,1H3,(H,13,14)/b3-2+,5-4+,7-6+,11-10+
AuxInfo	1/1/N:10,6,3,1,2,4,7,11,12,8,5,9,13,14/E:(13,14)/F:10,6,3,1,2,4,7,11,12,8,5,9,14,13/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;w3;w4;w5;s5;s6;s7;s8s11;d9;s9;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s14;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;.5,-6.0622,0;0,1.7321,0;-.5,-2.5981,0;1,-5.1962,0;1,-6.9282,0;1,1.7321,0;0,-3.4641,0;.5,-4.3301,0;2,-6.9282,0;.5,-7.7942,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;0,-6.0622,0;-.25,2.1651,0;-1,-2.5981,0;1.5,-5.1962,0;1,1.2321,0;1,2.2321,0;1.5,1.7321,0;.433,-3.2141,0;-.433,-3.7141,0;.067,-4.5801,0;.933,-4.0801,0;.75,-8.2272,0;
Duplicates	ChEBI179917;ChEBI179919
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179917.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179917.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179917.sdf