CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33657 (10579)

Formula C₄H₄

MW 52.08

InChIKey HWEQKSVYKBUIIK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 8

Number_Heavy_Atoms 4

Number_Rings 1

Number_Bonds 8

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 1.58

logP 1.1124

PSA 0

MR 18.28

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.67942

PM7_Total_Energy_ev -541.00423

PM7_Electronic_Energy_ev -1732.87165

PM7_Dipole_Debye 0.00077

PM7_Point_Group D2h

PM7_HOMO_Energy_ev -8.63

PM7_LUMO_Energy_ev -0.593

PM7_COSMO_Area_square_ang 93.57

PM7_COSMO_Volue_cubic_ang 77.9

PM7_Electron_Affinity_ev 0.593

PM7_Ionization_Energy_ev 8.63

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -4.6115

PM7_Electronigativity_ev 4.6115

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 2.64600376384223

OPENEYE_Name cyclobutadiene

SMILES C1=CC=C1

Canonical_SMILES C1=CC=C1

InChI 1/C4H4/c1-2-4-3-1/h1-4H

InChI_3D 1S/C4H4/c1-2-4-3-1/h1-4H

AuxInfo 1/0/N:1,2,3,4/E:(1,2,3,4)/rA:8nCCCCHHHH/rB:d1;s1;s2d3;s1;s2;s3;s4;/rC:;0,1,0;1,0,0;1,1,0;-.3536,-.3536,0;-.3536,1.3536,0;1.3536,-.3536,0;1.3536,1.3536,0;

Duplicates ChEBI33657

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33657.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33657.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33657.sdf

Formula	C₄H₄
MW	52.08
InChIKey	HWEQKSVYKBUIIK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	8
Number_Heavy_Atoms	4
Number_Rings	1
Number_Bonds	8
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	1.58
logP	1.1124
PSA	0
MR	18.28
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.67942
PM7_Total_Energy_ev	-541.00423
PM7_Electronic_Energy_ev	-1732.87165
PM7_Dipole_Debye	0.00077
PM7_Point_Group	D2h
PM7_HOMO_Energy_ev	-8.63
PM7_LUMO_Energy_ev	-0.593
PM7_COSMO_Area_square_ang	93.57
PM7_COSMO_Volue_cubic_ang	77.9
PM7_Electron_Affinity_ev	0.593
PM7_Ionization_Energy_ev	8.63
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-4.6115
PM7_Electronigativity_ev	4.6115
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	2.64600376384223
OPENEYE_Name	cyclobutadiene
SMILES	C1=CC=C1
Canonical_SMILES	C1=CC=C1
InChI	1/C4H4/c1-2-4-3-1/h1-4H
InChI_3D	1S/C4H4/c1-2-4-3-1/h1-4H
AuxInfo	1/0/N:1,2,3,4/E:(1,2,3,4)/rA:8nCCCCHHHH/rB:d1;s1;s2d3;s1;s2;s3;s4;/rC:;0,1,0;1,0,0;1,1,0;-.3536,-.3536,0;-.3536,1.3536,0;1.3536,-.3536,0;1.3536,1.3536,0;
Duplicates	ChEBI33657
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33657.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33657.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033500-0000033749/ChEBI33657.sdf