CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186869 (101355)

Formula C₁₀H₆O

MW 142.16

InChIKey VUDTWAKUCKMKKY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.39

logP 0.7716

PSA 17.07

MR 44.396

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.1979

PM7_Total_Energy_ev -1599.83499

PM7_Electronic_Energy_ev -6451.1262

PM7_Dipole_Debye 4.8607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.71

PM7_LUMO_Energy_ev -1.237

PM7_COSMO_Area_square_ang 212.62

PM7_COSMO_Volue_cubic_ang 191.15

PM7_Electron_Affinity_ev 1.237

PM7_Ionization_Energy_ev 9.71

PM7_Energy_Gap_ev 8.473

PM7_Global_Hardness_ev 4.2365

PM7_Global_Softness_ev 0.2360439041661749

PM7_Chemical_Potential_ev -5.4735

PM7_Electronigativity_ev 5.4735

PM7_Back_Donation_Energy_ev -1.059125

PM7_Electrophilicity_ev 3.535843532397026

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

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

Canonical_SMILES O=C/C=C/C#CC#CC#CC

InChI 1/C10H6O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,1H3

InChI_3D 1S/C10H6O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,1H3/b9-8+

AuxInfo 1/0/N:10,6,4,2,1,3,5,7,8,9,11/rA:17nCCCCCCCCCCOHHHHHH/rB:t1;s1;s2;t3;t4;s5;w7;s8;s6;d9;s7;s8;s9;s10;s10;s10;/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;-3.25,.433,0;-3.25,-1.299,0;-4.75,-1.299,0;4,.5,0;4,-.5,0;4.5,0,0;

Duplicates ChEBI186869

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186869.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186869.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186869.sdf

Formula	C₁₀H₆O
MW	142.16
InChIKey	VUDTWAKUCKMKKY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.39
logP	0.7716
PSA	17.07
MR	44.396
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.1979
PM7_Total_Energy_ev	-1599.83499
PM7_Electronic_Energy_ev	-6451.1262
PM7_Dipole_Debye	4.8607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.71
PM7_LUMO_Energy_ev	-1.237
PM7_COSMO_Area_square_ang	212.62
PM7_COSMO_Volue_cubic_ang	191.15
PM7_Electron_Affinity_ev	1.237
PM7_Ionization_Energy_ev	9.71
PM7_Energy_Gap_ev	8.473
PM7_Global_Hardness_ev	4.2365
PM7_Global_Softness_ev	0.2360439041661749
PM7_Chemical_Potential_ev	-5.4735
PM7_Electronigativity_ev	5.4735
PM7_Back_Donation_Energy_ev	-1.059125
PM7_Electrophilicity_ev	3.535843532397026
OPENEYE_Name	(~{E})-dec-2-en-4,6,8-triynal
SMILES	C(#CC#CC)C#CC=CC=O
Canonical_SMILES	O=C/C=C/C#CC#CC#CC
InChI	1/C10H6O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,1H3
InChI_3D	1S/C10H6O/c1-2-3-4-5-6-7-8-9-10-11/h8-10H,1H3/b9-8+
AuxInfo	1/0/N:10,6,4,2,1,3,5,7,8,9,11/rA:17nCCCCCCCCCCOHHHHHH/rB:t1;s1;s2;t3;t4;s5;w7;s8;s6;d9;s7;s8;s9;s10;s10;s10;/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;-3.25,.433,0;-3.25,-1.299,0;-4.75,-1.299,0;4,.5,0;4,-.5,0;4.5,0,0;
Duplicates	ChEBI186869
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186869.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186869.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186869.sdf