CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33668 (10580)

Formula C₆H₄

MW 76.1

InChIKey KLYCPFXDDDMZNQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 1.1158

PSA 0

MR 26.056

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.28064

PM7_Total_Energy_ev -785.9979

PM7_Electronic_Energy_ev -2929.31672

PM7_Dipole_Debye 1.93048

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.079

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 115.8

PM7_COSMO_Volue_cubic_ang 104.86

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 10.079

PM7_Energy_Gap_ev 9.602

PM7_Global_Hardness_ev 4.801

PM7_Global_Softness_ev 0.20828993959591752

PM7_Chemical_Potential_ev -5.278

PM7_Electronigativity_ev 5.278

PM7_Back_Donation_Energy_ev -1.20025

PM7_Electrophilicity_ev 2.90119600083316

OPENEYE_Name cyclohexa-1,3-dien-5-yne

SMILES C1#CC=CC=C1

Canonical_SMILES C1=CC#CC=C1

InChI 1/C6H4/c1-2-4-6-5-3-1/h1-4H

InChI_3D 1S/C6H4/c1-2-4-6-5-3-1/h1-4H

AuxInfo 1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/rA:10nCCCCCCHHHH/rB:t1;s1;s2;d3;d4s5;s3;s4;s5;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,2.5104,0;

Duplicates ChEBI33668

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33668.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33668.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33668.sdf

Formula	C₆H₄
MW	76.1
InChIKey	KLYCPFXDDDMZNQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	1.1158
PSA	0
MR	26.056
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.28064
PM7_Total_Energy_ev	-785.9979
PM7_Electronic_Energy_ev	-2929.31672
PM7_Dipole_Debye	1.93048
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.079
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	115.8
PM7_COSMO_Volue_cubic_ang	104.86
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	10.079
PM7_Energy_Gap_ev	9.602
PM7_Global_Hardness_ev	4.801
PM7_Global_Softness_ev	0.20828993959591752
PM7_Chemical_Potential_ev	-5.278
PM7_Electronigativity_ev	5.278
PM7_Back_Donation_Energy_ev	-1.20025
PM7_Electrophilicity_ev	2.90119600083316
OPENEYE_Name	cyclohexa-1,3-dien-5-yne
SMILES	C1#CC=CC=C1
Canonical_SMILES	C1=CC#CC=C1
InChI	1/C6H4/c1-2-4-6-5-3-1/h1-4H
InChI_3D	1S/C6H4/c1-2-4-6-5-3-1/h1-4H
AuxInfo	1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/rA:10nCCCCCCHHHH/rB:t1;s1;s2;d3;d4s5;s3;s4;s5;s6;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,2.5104,0;
Duplicates	ChEBI33668
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33668.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33668.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33668.sdf