CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36549_t0 (11880)

Formula C₄H₄

MW 52.08

InChIKey FJGIHZCEZAZPSP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 8

Number_Heavy_Atoms 4

Number_Rings 3

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 0.36

logP 0.492

PSA 0

MR 15

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.02032

PM7_Total_Energy_ev -537.21913

PM7_Electronic_Energy_ev -1767.67029

PM7_Dipole_Debye 0.00016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.869

PM7_LUMO_Energy_ev 0.243

PM7_COSMO_Area_square_ang 92.44

PM7_COSMO_Volue_cubic_ang 78.26

PM7_Electron_Affinity_ev -0.243

PM7_Ionization_Energy_ev 9.869

PM7_Energy_Gap_ev 10.112

PM7_Global_Hardness_ev 5.056

PM7_Global_Softness_ev 0.19778481012658228

PM7_Chemical_Potential_ev -4.813

PM7_Electronigativity_ev 4.813

PM7_Back_Donation_Energy_ev -1.264

PM7_Electrophilicity_ev 2.2908394976265822

OPENEYE_Name tricyclo[1.1.0.0^{2,4}]butane

SMILES C12C3C1C23

Canonical_SMILES [C@@H]12[C@H]3[C@@H]1[C@@H]23

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

InChI_3D 1S/C4H4/c1-2-3(1)4(1)2/h1-4H/t1-,2+,3-,4+

AuxInfo 1/0/N:1,2,3,4/E:(1,2,3,4)/rA:8nCCCCHHHH/rB:s1;s1s2;s1s2s3;s1;s2;s3;s4;/rC:;.8661,.5,0;1.7322,0,0;.8661,1.5,0;-.433,-.25,0;.8661,0,0;2.1652,-.25,0;.8661,2,0;

Duplicates ChEBI36549_t0;ChEBI36549_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36549_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36549_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36549_t0.sdf

Formula	C₄H₄
MW	52.08
InChIKey	FJGIHZCEZAZPSP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	8
Number_Heavy_Atoms	4
Number_Rings	3
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	0.36
logP	0.492
PSA	0
MR	15
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.02032
PM7_Total_Energy_ev	-537.21913
PM7_Electronic_Energy_ev	-1767.67029
PM7_Dipole_Debye	0.00016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.869
PM7_LUMO_Energy_ev	0.243
PM7_COSMO_Area_square_ang	92.44
PM7_COSMO_Volue_cubic_ang	78.26
PM7_Electron_Affinity_ev	-0.243
PM7_Ionization_Energy_ev	9.869
PM7_Energy_Gap_ev	10.112
PM7_Global_Hardness_ev	5.056
PM7_Global_Softness_ev	0.19778481012658228
PM7_Chemical_Potential_ev	-4.813
PM7_Electronigativity_ev	4.813
PM7_Back_Donation_Energy_ev	-1.264
PM7_Electrophilicity_ev	2.2908394976265822
OPENEYE_Name	tricyclo[1.1.0.0^{2,4}]butane
SMILES	C12C3C1C23
Canonical_SMILES	[C@@H]12[C@H]3[C@@H]1[C@@H]23
InChI	1/C4H4/c1-2-3(1)4(1)2/h1-4H
InChI_3D	1S/C4H4/c1-2-3(1)4(1)2/h1-4H/t1-,2+,3-,4+
AuxInfo	1/0/N:1,2,3,4/E:(1,2,3,4)/rA:8nCCCCHHHH/rB:s1;s1s2;s1s2s3;s1;s2;s3;s4;/rC:;.8661,.5,0;1.7322,0,0;.8661,1.5,0;-.433,-.25,0;.8661,0,0;2.1652,-.25,0;.8661,2,0;
Duplicates	ChEBI36549_t0;ChEBI36549_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36549_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36549_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36549_t0.sdf