CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179918 (95834)

Formula C₁₂H₁₆O₂

MW 192.26

InChIKey RUQFLFFSSDCHKE-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 -52.36117

PM7_Total_Energy_ev -2279.59451

PM7_Electronic_Energy_ev -12681.24993

PM7_Dipole_Debye 2.77445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev -0.703

PM7_COSMO_Area_square_ang 262.41

PM7_COSMO_Volue_cubic_ang 267.43

PM7_Electron_Affinity_ev 0.703

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -4.877

PM7_Electronigativity_ev 4.877

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 2.8492008864398657

OPENEYE_Name (2~{E},4~{E},8~{Z},10~{E})-dodeca-2,4,8,10-tetraenoic acid

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

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

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

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

AuxInfo 1/1/N:10,6,4,5,8,12,11,7,3,1,2,9,13,14/E:(13,14)/F:10,6,4,5,8,12,11,7,3,1,2,9,14,13/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:w1;s1;;s4;w4;w3;w5;s2;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;-3,5.1962,0;-2.5,4.3301,0;-2.5,6.0622,0;-1.5,.866,0;-3,3.4641,0;0,-1.7321,0;-3,6.9282,0;-2,1.7321,0;-2.5,2.5981,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-3.5,5.1962,0;-2,4.3301,0;-2,6.0622,0;-1.75,.433,0;-3.5,3.4641,0;-2.567,7.1782,0;-3.433,6.6782,0;-3.25,7.3612,0;-1.567,1.9821,0;-2.433,1.4821,0;-2.933,2.3481,0;-2.067,2.8481,0;-.25,-3.0311,0;

Duplicates ChEBI179918

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179918.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179918.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179918.sdf

Formula	C₁₂H₁₆O₂
MW	192.26
InChIKey	RUQFLFFSSDCHKE-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	-52.36117
PM7_Total_Energy_ev	-2279.59451
PM7_Electronic_Energy_ev	-12681.24993
PM7_Dipole_Debye	2.77445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	-0.703
PM7_COSMO_Area_square_ang	262.41
PM7_COSMO_Volue_cubic_ang	267.43
PM7_Electron_Affinity_ev	0.703
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-4.877
PM7_Electronigativity_ev	4.877
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	2.8492008864398657
OPENEYE_Name	(2~{E},4~{E},8~{Z},10~{E})-dodeca-2,4,8,10-tetraenoic acid
SMILES	C(=CC(=O)O)C=CCCC=CC=CC
Canonical_SMILES	C/C=C/C=CCC/C=C/C=C/C(=O)O
InChI	1/C12H16O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-5,8-11H,6-7H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H16O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-5,8-11H,6-7H2,1H3,(H,13,14)/b3-2+,5-4-,9-8+,11-10+
AuxInfo	1/1/N:10,6,4,5,8,12,11,7,3,1,2,9,13,14/E:(13,14)/F:10,6,4,5,8,12,11,7,3,1,2,9,14,13/rA:30nCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:w1;s1;;s4;w4;w3;w5;s2;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;-3,5.1962,0;-2.5,4.3301,0;-2.5,6.0622,0;-1.5,.866,0;-3,3.4641,0;0,-1.7321,0;-3,6.9282,0;-2,1.7321,0;-2.5,2.5981,0;1,-1.7321,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-3.5,5.1962,0;-2,4.3301,0;-2,6.0622,0;-1.75,.433,0;-3.5,3.4641,0;-2.567,7.1782,0;-3.433,6.6782,0;-3.25,7.3612,0;-1.567,1.9821,0;-2.433,1.4821,0;-2.933,2.3481,0;-2.067,2.8481,0;-.25,-3.0311,0;
Duplicates	ChEBI179918
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179918.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179918.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179750-0000179999/ChEBI179918.sdf