CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49288 (14222)

Formula C₅H₈

MW 68.12

InChIKey MHLPKAGDPWUOOT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 2

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 2

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 1.77

logP 1.4163

PSA 0

MR 21.921

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.15845

PM7_Total_Energy_ev -719.73399

PM7_Electronic_Energy_ev -2971.17929

PM7_Dipole_Debye 0.5121

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.04

PM7_LUMO_Energy_ev 2.035

PM7_COSMO_Area_square_ang 113.74

PM7_COSMO_Volue_cubic_ang 101.07

PM7_Electron_Affinity_ev -2.035

PM7_Ionization_Energy_ev 10.04

PM7_Energy_Gap_ev 12.075

PM7_Global_Hardness_ev 6.0375

PM7_Global_Softness_ev 0.16563146997929606

PM7_Chemical_Potential_ev -4.0025

PM7_Electronigativity_ev 4.0025

PM7_Back_Donation_Energy_ev -1.509375

PM7_Electrophilicity_ev 1.3267085921325052

OPENEYE_Name (1~{R},4~{S})-bicyclo[2.1.0]pentane

SMILES C1CC2C1C2

Canonical_SMILES C1C[C@H]2[C@@H]1C2

InChI 1/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2

InChI_3D 1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2/t4-,5+

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(4,5)/rA:13cCCCCCHHHHHHHH/rB:s1;;s1s3;s2s3s4;s1;s1;s2;s2;s3;s3;s4;s5;/rC:;0,-1,0;1.866,-.5002,0;1,0,0;1,-1.0002,0;-.5,0,0;0,.5,0;-.0001,-1.5,0;-.5,-1,0;2.1874,-.1172,0;2.1874,-.8832,0;1.1295,.483,0;1.1294,-1.4832,0;

Duplicates ChEBI49288

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49288.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49288.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49288.sdf

Formula	C₅H₈
MW	68.12
InChIKey	MHLPKAGDPWUOOT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	2
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	2
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	1.77
logP	1.4163
PSA	0
MR	21.921
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.15845
PM7_Total_Energy_ev	-719.73399
PM7_Electronic_Energy_ev	-2971.17929
PM7_Dipole_Debye	0.5121
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.04
PM7_LUMO_Energy_ev	2.035
PM7_COSMO_Area_square_ang	113.74
PM7_COSMO_Volue_cubic_ang	101.07
PM7_Electron_Affinity_ev	-2.035
PM7_Ionization_Energy_ev	10.04
PM7_Energy_Gap_ev	12.075
PM7_Global_Hardness_ev	6.0375
PM7_Global_Softness_ev	0.16563146997929606
PM7_Chemical_Potential_ev	-4.0025
PM7_Electronigativity_ev	4.0025
PM7_Back_Donation_Energy_ev	-1.509375
PM7_Electrophilicity_ev	1.3267085921325052
OPENEYE_Name	(1~{R},4~{S})-bicyclo[2.1.0]pentane
SMILES	C1CC2C1C2
Canonical_SMILES	C1C[C@H]2[C@@H]1C2
InChI	1/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2
InChI_3D	1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2/t4-,5+
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(4,5)/rA:13cCCCCCHHHHHHHH/rB:s1;;s1s3;s2s3s4;s1;s1;s2;s2;s3;s3;s4;s5;/rC:;0,-1,0;1.866,-.5002,0;1,0,0;1,-1.0002,0;-.5,0,0;0,.5,0;-.0001,-1.5,0;-.5,-1,0;2.1874,-.1172,0;2.1874,-.8832,0;1.1295,.483,0;1.1294,-1.4832,0;
Duplicates	ChEBI49288
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49288.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49288.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49288.sdf