CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193329 (106683)

Formula C₁₄H₁₂O₂

MW 212.25

InChIKey PTIKOWATZQTTGA-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 5

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 4.09

logP 2.3225

PSA 37.3

MR 65.6118

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.85903

PM7_Total_Energy_ev -2468.45161

PM7_Electronic_Energy_ev -12300.04472

PM7_Dipole_Debye 4.02539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.066

PM7_LUMO_Energy_ev -1.448

PM7_COSMO_Area_square_ang 295.92

PM7_COSMO_Volue_cubic_ang 280.25

PM7_Electron_Affinity_ev 1.448

PM7_Ionization_Energy_ev 9.066

PM7_Energy_Gap_ev 7.618

PM7_Global_Hardness_ev 3.809

PM7_Global_Softness_ev 0.26253609871357314

PM7_Chemical_Potential_ev -5.257

PM7_Electronigativity_ev 5.257

PM7_Back_Donation_Energy_ev -0.95225

PM7_Electrophilicity_ev 3.6277302441585717

OPENEYE_Name (2~{E},4~{E},6~{E},12~{E})-tetradeca-2,4,6,12-tetraen-8,10-diynoic acid

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

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

InChI 1/C14H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-3,8-13H,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-3,8-13H,1H3,(H,15,16)/b3-2+,9-8+,11-10+,13-12+

AuxInfo 1/1/N:14,12,6,4,2,1,3,5,7,8,9,10,11,13,15,16/E:(15,16)/F:14,12,6,4,2,1,3,5,7,8,9,10,11,13,16,15/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:s1;t1;t2;s3;s4;w5;s7;w8;s9;w10;w6;s11;s12;d13;s13;s5;s6;s7;s8;s9;s10;s11;s12;s14;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;-4,-1.732,0;-5,-1.732,0;-5.5,-2.5981,0;3.5,.866,0;-6.5,-2.5981,0;3,1.7321,0;-7,-1.732,0;-7,-3.4641,0;-2.25,.433,0;3.25,-.433,0;-2.25,-1.299,0;-3.75,-.433,0;-3.75,-2.1651,0;-5.25,-1.299,0;-5.25,-3.0311,0;4,.866,0;3.433,1.9821,0;2.567,1.4821,0;2.75,2.1651,0;-7.5,-3.4641,0;

Duplicates ChEBI193329

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193329.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193329.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193329.sdf

Formula	C₁₄H₁₂O₂
MW	212.25
InChIKey	PTIKOWATZQTTGA-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	5
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	4.09
logP	2.3225
PSA	37.3
MR	65.6118
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.85903
PM7_Total_Energy_ev	-2468.45161
PM7_Electronic_Energy_ev	-12300.04472
PM7_Dipole_Debye	4.02539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.066
PM7_LUMO_Energy_ev	-1.448
PM7_COSMO_Area_square_ang	295.92
PM7_COSMO_Volue_cubic_ang	280.25
PM7_Electron_Affinity_ev	1.448
PM7_Ionization_Energy_ev	9.066
PM7_Energy_Gap_ev	7.618
PM7_Global_Hardness_ev	3.809
PM7_Global_Softness_ev	0.26253609871357314
PM7_Chemical_Potential_ev	-5.257
PM7_Electronigativity_ev	5.257
PM7_Back_Donation_Energy_ev	-0.95225
PM7_Electrophilicity_ev	3.6277302441585717
OPENEYE_Name	(2~{E},4~{E},6~{E},12~{E})-tetradeca-2,4,6,12-tetraen-8,10-diynoic acid
SMILES	C(#CC=CC=CC=CC(=O)O)C#CC=CC
Canonical_SMILES	C/C=C/C#CC#C/C=C/C=C/C=C/C(=O)O
InChI	1/C14H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-3,8-13H,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-3,8-13H,1H3,(H,15,16)/b3-2+,9-8+,11-10+,13-12+
AuxInfo	1/1/N:14,12,6,4,2,1,3,5,7,8,9,10,11,13,15,16/E:(15,16)/F:14,12,6,4,2,1,3,5,7,8,9,10,11,13,16,15/rA:28nCCCCCCCCCCCCCCOOHHHHHHHHHHHH/rB:s1;t1;t2;s3;s4;w5;s7;w8;s9;w10;w6;s11;s12;d13;s13;s5;s6;s7;s8;s9;s10;s11;s12;s14;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;-4,-1.732,0;-5,-1.732,0;-5.5,-2.5981,0;3.5,.866,0;-6.5,-2.5981,0;3,1.7321,0;-7,-1.732,0;-7,-3.4641,0;-2.25,.433,0;3.25,-.433,0;-2.25,-1.299,0;-3.75,-.433,0;-3.75,-2.1651,0;-5.25,-1.299,0;-5.25,-3.0311,0;4,.866,0;3.433,1.9821,0;2.567,1.4821,0;2.75,2.1651,0;-7.5,-3.4641,0;
Duplicates	ChEBI193329
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193329.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193329.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193329.sdf