CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30377 (8884)

Formula C₄H₈

MW 56.11

InChIKey PMPVIKIVABFJJI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 4

Number_Rings 1

Number_Bonds 12

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 2.07

logP 1.5604

PSA 0

MR 19.228

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.9604

PM7_Total_Energy_ev -598.81529

PM7_Electronic_Energy_ev -2287.62064

PM7_Dipole_Debye 0.00075

PM7_Point_Group D2d

PM7_HOMO_Energy_ev -11.218

PM7_LUMO_Energy_ev 3.525

PM7_COSMO_Area_square_ang 103.99

PM7_COSMO_Volue_cubic_ang 89.33

PM7_Electron_Affinity_ev -3.525

PM7_Ionization_Energy_ev 11.218

PM7_Energy_Gap_ev 14.743

PM7_Global_Hardness_ev 7.3715

PM7_Global_Softness_ev 0.13565760021705217

PM7_Chemical_Potential_ev -3.8465

PM7_Electronigativity_ev 3.8465

PM7_Back_Donation_Energy_ev -1.842875

PM7_Electrophilicity_ev 1.0035652343485044

OPENEYE_Name cyclobutane

SMILES C1CCC1

Canonical_SMILES C1CCC1

InChI 1/C4H8/c1-2-4-3-1/h1-4H2

InChI_3D 1S/C4H8/c1-2-4-3-1/h1-4H2

AuxInfo 1/0/N:1,2,3,4/E:(1,2,3,4)/rA:12nCCCCHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;0,1,0;1,0,0;1,1,0;0,-.5,0;-.5,0,0;-.5,1,0;0,1.5,0;1.5,0,0;1,-.5,0;1,1.5,0;1.5,1,0;

Duplicates ChEBI30377

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30377.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30377.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30377.sdf

Formula	C₄H₈
MW	56.11
InChIKey	PMPVIKIVABFJJI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	4
Number_Rings	1
Number_Bonds	12
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	2.07
logP	1.5604
PSA	0
MR	19.228
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.9604
PM7_Total_Energy_ev	-598.81529
PM7_Electronic_Energy_ev	-2287.62064
PM7_Dipole_Debye	0.00075
PM7_Point_Group	D2d
PM7_HOMO_Energy_ev	-11.218
PM7_LUMO_Energy_ev	3.525
PM7_COSMO_Area_square_ang	103.99
PM7_COSMO_Volue_cubic_ang	89.33
PM7_Electron_Affinity_ev	-3.525
PM7_Ionization_Energy_ev	11.218
PM7_Energy_Gap_ev	14.743
PM7_Global_Hardness_ev	7.3715
PM7_Global_Softness_ev	0.13565760021705217
PM7_Chemical_Potential_ev	-3.8465
PM7_Electronigativity_ev	3.8465
PM7_Back_Donation_Energy_ev	-1.842875
PM7_Electrophilicity_ev	1.0035652343485044
OPENEYE_Name	cyclobutane
SMILES	C1CCC1
Canonical_SMILES	C1CCC1
InChI	1/C4H8/c1-2-4-3-1/h1-4H2
InChI_3D	1S/C4H8/c1-2-4-3-1/h1-4H2
AuxInfo	1/0/N:1,2,3,4/E:(1,2,3,4)/rA:12nCCCCHHHHHHHH/rB:s1;s1;s2s3;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;0,1,0;1,0,0;1,1,0;0,-.5,0;-.5,0,0;-.5,1,0;0,1.5,0;1.5,0,0;1,-.5,0;1,1.5,0;1.5,1,0;
Duplicates	ChEBI30377
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30377.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30377.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30377.sdf