CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186785 (101272)

Formula C₁₄H₁₆O₂

MW 216.28

InChIKey SLBUWUXQGGWEOM-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 13

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 3.63

logP 2.7705

PSA 37.3

MR 66.5598

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.94308

PM7_Total_Energy_ev -2523.63238

PM7_Electronic_Energy_ev -14245.48373

PM7_Dipole_Debye 2.73702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.713

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 300.05

PM7_COSMO_Volue_cubic_ang 297.14

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 9.713

PM7_Energy_Gap_ev 8.945

PM7_Global_Hardness_ev 4.4725

PM7_Global_Softness_ev 0.22358859698155395

PM7_Chemical_Potential_ev -5.2405

PM7_Electronigativity_ev 5.2405

PM7_Back_Donation_Energy_ev -1.118125

PM7_Electrophilicity_ev 3.070188960313024

OPENEYE_Name (2~{E},4~{E})-tetradeca-2,4-dien-8,10-diynoic acid

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

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

InChI 1/C14H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h10-13H,2-3,8-9H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h10-13H,2-3,8-9H2,1H3,(H,15,16)/b11-10+,13-12+

AuxInfo 1/1/N:10,14,12,4,2,1,3,11,13,8,7,5,6,9,15,16/E:(15,16)/F:10,14,12,4,2,1,3,11,13,8,7,5,6,9,16,15/rA:32nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;w5;s5;w7;s6;;s3;s4;s8s11;s10s12;d9;s9;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:;1,0,0;-1,0,0;2,0,0;-5.5,.866,0;-6,1.7321,0;-4.5,.866,0;-4,0,0;-7,1.7321,0;3,-2,0;-2,0,0;3,0,0;-3,0,0;3,-1,0;-7.5,.866,0;-7.5,2.5981,0;-5.75,.433,0;-5.75,2.1651,0;-4.25,1.299,0;-4.25,-.433,0;3.5,-2,0;2.5,-2,0;3,-2.5,0;-2,-.5,0;-2,.5,0;3.5,0,0;3,.5,0;-3,.5,0;-3,-.5,0;2.5,-1,0;3.5,-1,0;-8,2.5981,0;

Duplicates ChEBI186785

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186785.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186785.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186785.sdf

Formula	C₁₄H₁₆O₂
MW	216.28
InChIKey	SLBUWUXQGGWEOM-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	13
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	3.63
logP	2.7705
PSA	37.3
MR	66.5598
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.94308
PM7_Total_Energy_ev	-2523.63238
PM7_Electronic_Energy_ev	-14245.48373
PM7_Dipole_Debye	2.73702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.713
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	300.05
PM7_COSMO_Volue_cubic_ang	297.14
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	9.713
PM7_Energy_Gap_ev	8.945
PM7_Global_Hardness_ev	4.4725
PM7_Global_Softness_ev	0.22358859698155395
PM7_Chemical_Potential_ev	-5.2405
PM7_Electronigativity_ev	5.2405
PM7_Back_Donation_Energy_ev	-1.118125
PM7_Electrophilicity_ev	3.070188960313024
OPENEYE_Name	(2~{E},4~{E})-tetradeca-2,4-dien-8,10-diynoic acid
SMILES	C(#CCCC=CC=CC(=O)O)C#CCCC
Canonical_SMILES	CCCC#CC#CCC/C=C/C=C/C(=O)O
InChI	1/C14H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h10-13H,2-3,8-9H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H16O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h10-13H,2-3,8-9H2,1H3,(H,15,16)/b11-10+,13-12+
AuxInfo	1/1/N:10,14,12,4,2,1,3,11,13,8,7,5,6,9,15,16/E:(15,16)/F:10,14,12,4,2,1,3,11,13,8,7,5,6,9,16,15/rA:32nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:s1;t1;t2;;w5;s5;w7;s6;;s3;s4;s8s11;s10s12;d9;s9;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;/rC:;1,0,0;-1,0,0;2,0,0;-5.5,.866,0;-6,1.7321,0;-4.5,.866,0;-4,0,0;-7,1.7321,0;3,-2,0;-2,0,0;3,0,0;-3,0,0;3,-1,0;-7.5,.866,0;-7.5,2.5981,0;-5.75,.433,0;-5.75,2.1651,0;-4.25,1.299,0;-4.25,-.433,0;3.5,-2,0;2.5,-2,0;3,-2.5,0;-2,-.5,0;-2,.5,0;3.5,0,0;3,.5,0;-3,.5,0;-3,-.5,0;2.5,-1,0;3.5,-1,0;-8,2.5981,0;
Duplicates	ChEBI186785
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186785.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186785.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186785.sdf