CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186688 (101189)

Formula C₁₄H₁₄O₂

MW 214.26

InChIKey HXXDRCQLLBCTPQ-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 6

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 3.52

logP 2.5465

PSA 37.3

MR 66.0858

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.33632

PM7_Total_Energy_ev -2496.16278

PM7_Electronic_Energy_ev -12962.2238

PM7_Dipole_Debye 2.28506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -0.754

PM7_COSMO_Area_square_ang 297.96

PM7_COSMO_Volue_cubic_ang 288.84

PM7_Electron_Affinity_ev 0.754

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 8.206

PM7_Global_Hardness_ev 4.103

PM7_Global_Softness_ev 0.24372410431391664

PM7_Chemical_Potential_ev -4.857

PM7_Electronigativity_ev 4.857

PM7_Back_Donation_Energy_ev -1.02575

PM7_Electrophilicity_ev 2.874780526444065

OPENEYE_Name (4~{E},6~{E},12~{Z})-tetradeca-4,6,12-trien-8,10-diynoic acid

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

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

InChI 1/C14H14O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-3,8-11H,12-13H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H14O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-3,8-11H,12-13H2,1H3,(H,15,16)/b3-2-,9-8+,11-10+

AuxInfo 1/1/N:12,9,6,4,2,1,3,5,7,8,10,13,14,11,15,16/E:(15,16)/F:12,9,6,4,2,1,3,5,7,8,10,13,14,11,16,15/rA:30nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;s4;w5;s7;w6;w8;;s9;s10;s11s13;d11;s11;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s16;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-2.5,-.866,0;-3.5,-.866,0;3.5,.866,0;-4,-1.732,0;-7,-1.732,0;3,1.7321,0;-5,-1.732,0;-6,-1.732,0;-7.5,-.866,0;-7.5,-2.5981,0;-2.25,.433,0;3.25,-.433,0;-2.25,-1.299,0;-3.75,-.433,0;4,.866,0;-3.75,-2.1651,0;3.433,1.9821,0;2.567,1.4821,0;2.75,2.1651,0;-5,-2.232,0;-5,-1.232,0;-6,-1.232,0;-6,-2.232,0;-8,-2.5981,0;

Duplicates ChEBI186688

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186688.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186688.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186688.sdf

Formula	C₁₄H₁₄O₂
MW	214.26
InChIKey	HXXDRCQLLBCTPQ-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	6
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	3.52
logP	2.5465
PSA	37.3
MR	66.0858
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.33632
PM7_Total_Energy_ev	-2496.16278
PM7_Electronic_Energy_ev	-12962.2238
PM7_Dipole_Debye	2.28506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-0.754
PM7_COSMO_Area_square_ang	297.96
PM7_COSMO_Volue_cubic_ang	288.84
PM7_Electron_Affinity_ev	0.754
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	8.206
PM7_Global_Hardness_ev	4.103
PM7_Global_Softness_ev	0.24372410431391664
PM7_Chemical_Potential_ev	-4.857
PM7_Electronigativity_ev	4.857
PM7_Back_Donation_Energy_ev	-1.02575
PM7_Electrophilicity_ev	2.874780526444065
OPENEYE_Name	(4~{E},6~{E},12~{Z})-tetradeca-4,6,12-trien-8,10-diynoic acid
SMILES	C(#CC=CC=CCCC(=O)O)C#CC=CC
Canonical_SMILES	C/C=CC#CC#C/C=C/C=C/CCC(=O)O
InChI	1/C14H14O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-3,8-11H,12-13H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H14O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-3,8-11H,12-13H2,1H3,(H,15,16)/b3-2-,9-8+,11-10+
AuxInfo	1/1/N:12,9,6,4,2,1,3,5,7,8,10,13,14,11,15,16/E:(15,16)/F:12,9,6,4,2,1,3,5,7,8,10,13,14,11,16,15/rA:30nCCCCCCCCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;t1;t2;s3;s4;w5;s7;w6;w8;;s9;s10;s11s13;d11;s11;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s16;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-2.5,-.866,0;-3.5,-.866,0;3.5,.866,0;-4,-1.732,0;-7,-1.732,0;3,1.7321,0;-5,-1.732,0;-6,-1.732,0;-7.5,-.866,0;-7.5,-2.5981,0;-2.25,.433,0;3.25,-.433,0;-2.25,-1.299,0;-3.75,-.433,0;4,.866,0;-3.75,-2.1651,0;3.433,1.9821,0;2.567,1.4821,0;2.75,2.1651,0;-5,-2.232,0;-5,-1.232,0;-6,-1.232,0;-6,-2.232,0;-8,-2.5981,0;
Duplicates	ChEBI186688
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186688.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186688.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186688.sdf