CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186777 (101265)

Formula C₁₀H₆O₂

MW 158.16

InChIKey IXWGFASHDDQZDI-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 9

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 2.73

logP 0.6573

PSA 37.3

MR 45.9678

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 83.41506

PM7_Total_Energy_ev -1895.89074

PM7_Electronic_Energy_ev -7857.61498

PM7_Dipole_Debye 4.04102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.793

PM7_LUMO_Energy_ev -1.235

PM7_COSMO_Area_square_ang 221.5

PM7_COSMO_Volue_cubic_ang 201.18

PM7_Electron_Affinity_ev 1.235

PM7_Ionization_Energy_ev 9.793

PM7_Energy_Gap_ev 8.558

PM7_Global_Hardness_ev 4.279

PM7_Global_Softness_ev 0.23369946249123627

PM7_Chemical_Potential_ev -5.514

PM7_Electronigativity_ev 5.514

PM7_Back_Donation_Energy_ev -1.06975

PM7_Electrophilicity_ev 3.552722131339098

OPENEYE_Name (~{E})-dec-2-en-4,6,8-triynoic acid

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

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

InChI 1/C10H6O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H6O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,1H3,(H,11,12)/b9-8+

AuxInfo 1/1/N:10,6,4,2,1,3,5,7,8,9,11,12/E:(11,12)/F:10,6,4,2,1,3,5,7,8,9,12,11/rA:18nCCCCCCCCCCOOHHHHHH/rB:t1;s1;s2;t3;t4;s5;w7;s8;s6;d9;s9;s7;s8;s10;s10;s10;s12;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;-3.5,-.866,0;-4.5,-.866,0;4,0,0;-5,0,0;-5,-1.732,0;-3.25,.433,0;-3.25,-1.299,0;4,.5,0;4,-.5,0;4.5,0,0;-5.5,-1.732,0;

Duplicates ChEBI186777

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186777.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186777.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186777.sdf

Formula	C₁₀H₆O₂
MW	158.16
InChIKey	IXWGFASHDDQZDI-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	9
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	2.73
logP	0.6573
PSA	37.3
MR	45.9678
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	83.41506
PM7_Total_Energy_ev	-1895.89074
PM7_Electronic_Energy_ev	-7857.61498
PM7_Dipole_Debye	4.04102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.793
PM7_LUMO_Energy_ev	-1.235
PM7_COSMO_Area_square_ang	221.5
PM7_COSMO_Volue_cubic_ang	201.18
PM7_Electron_Affinity_ev	1.235
PM7_Ionization_Energy_ev	9.793
PM7_Energy_Gap_ev	8.558
PM7_Global_Hardness_ev	4.279
PM7_Global_Softness_ev	0.23369946249123627
PM7_Chemical_Potential_ev	-5.514
PM7_Electronigativity_ev	5.514
PM7_Back_Donation_Energy_ev	-1.06975
PM7_Electrophilicity_ev	3.552722131339098
OPENEYE_Name	(~{E})-dec-2-en-4,6,8-triynoic acid
SMILES	C(#CC#CC)C#CC=CC(=O)O
Canonical_SMILES	CC#CC#CC#C/C=C/C(=O)O
InChI	1/C10H6O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H6O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,1H3,(H,11,12)/b9-8+
AuxInfo	1/1/N:10,6,4,2,1,3,5,7,8,9,11,12/E:(11,12)/F:10,6,4,2,1,3,5,7,8,9,12,11/rA:18nCCCCCCCCCCOOHHHHHH/rB:t1;s1;s2;t3;t4;s5;w7;s8;s6;d9;s9;s7;s8;s10;s10;s10;s12;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;-3.5,-.866,0;-4.5,-.866,0;4,0,0;-5,0,0;-5,-1.732,0;-3.25,.433,0;-3.25,-1.299,0;4,.5,0;4,-.5,0;4.5,0,0;-5.5,-1.732,0;
Duplicates	ChEBI186777
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186777.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186777.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186777.sdf