CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186791 (101277)

Formula C₁₀H₁₀O₂

MW 162.19

InChIKey CKFUQXLAOJQWNI-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 4

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 2.04

logP 1.4341

PSA 37.3

MR 47.8058

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.47358

PM7_Total_Energy_ev -1951.61681

PM7_Electronic_Energy_ev -8914.13953

PM7_Dipole_Debye 1.87689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -0.214

PM7_COSMO_Area_square_ang 226.82

PM7_COSMO_Volue_cubic_ang 214.38

PM7_Electron_Affinity_ev 0.214

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 9.166

PM7_Global_Hardness_ev 4.583

PM7_Global_Softness_ev 0.2181976871045167

PM7_Chemical_Potential_ev -4.797

PM7_Electronigativity_ev 4.797

PM7_Back_Donation_Energy_ev -1.14575

PM7_Electrophilicity_ev 2.510496290639319

OPENEYE_Name (~{Z})-dec-8-en-4,6-diynoic acid

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

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

InChI 1/C10H10O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-3H,8-9H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H10O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-3H,8-9H2,1H3,(H,11,12)/b3-2-

AuxInfo 1/1/N:8,6,5,3,1,2,4,9,10,7,11,12/E:(11,12)/F:8,6,5,3,1,2,4,9,10,7,12,11/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:s1;t1;t2;s3;w5;;s6;s4;s7s9;d7;s7;s5;s6;s8;s8;s8;s9;s9;s10;s10;s12;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;-2.5,.866,0;5,0,0;-2,1.7321,0;3,0,0;4,0,0;5.5,-.866,0;5.5,.866,0;-2.25,-.433,0;-3,.866,0;-2.433,1.9821,0;-1.567,1.4821,0;-1.75,2.1651,0;3,.5,0;3,-.5,0;4,-.5,0;4,.5,0;6,.866,0;

Duplicates ChEBI186791

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186791.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186791.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186791.sdf

Formula	C₁₀H₁₀O₂
MW	162.19
InChIKey	CKFUQXLAOJQWNI-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	4
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	2.04
logP	1.4341
PSA	37.3
MR	47.8058
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.47358
PM7_Total_Energy_ev	-1951.61681
PM7_Electronic_Energy_ev	-8914.13953
PM7_Dipole_Debye	1.87689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-0.214
PM7_COSMO_Area_square_ang	226.82
PM7_COSMO_Volue_cubic_ang	214.38
PM7_Electron_Affinity_ev	0.214
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	9.166
PM7_Global_Hardness_ev	4.583
PM7_Global_Softness_ev	0.2181976871045167
PM7_Chemical_Potential_ev	-4.797
PM7_Electronigativity_ev	4.797
PM7_Back_Donation_Energy_ev	-1.14575
PM7_Electrophilicity_ev	2.510496290639319
OPENEYE_Name	(~{Z})-dec-8-en-4,6-diynoic acid
SMILES	C(#CC=CC)C#CCCC(=O)O
Canonical_SMILES	C/C=CC#CC#CCCC(=O)O
InChI	1/C10H10O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-3H,8-9H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H10O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-3H,8-9H2,1H3,(H,11,12)/b3-2-
AuxInfo	1/1/N:8,6,5,3,1,2,4,9,10,7,11,12/E:(11,12)/F:8,6,5,3,1,2,4,9,10,7,12,11/rA:22nCCCCCCCCCCOOHHHHHHHHHH/rB:s1;t1;t2;s3;w5;;s6;s4;s7s9;d7;s7;s5;s6;s8;s8;s8;s9;s9;s10;s10;s12;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;-2.5,.866,0;5,0,0;-2,1.7321,0;3,0,0;4,0,0;5.5,-.866,0;5.5,.866,0;-2.25,-.433,0;-3,.866,0;-2.433,1.9821,0;-1.567,1.4821,0;-1.75,2.1651,0;3,.5,0;3,-.5,0;4,-.5,0;4,.5,0;6,.866,0;
Duplicates	ChEBI186791
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186791.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186791.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186791.sdf