CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI23492 (7418)

Formula C₅H₁₀

MW 70.13

InChIKey RGSFGYAAUTVSQA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 5

Number_Rings 1

Number_Bonds 15

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 2.62

logP 1.9505

PSA 0

MR 24.035

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -18.07712

PM7_Total_Energy_ev -749.56181

PM7_Electronic_Energy_ev -3271.2116

PM7_Dipole_Debye 0.03912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.083

PM7_LUMO_Energy_ev 3.917

PM7_COSMO_Area_square_ang 118.79

PM7_COSMO_Volue_cubic_ang 107.85

PM7_Electron_Affinity_ev -3.917

PM7_Ionization_Energy_ev 11.083

PM7_Energy_Gap_ev 15

PM7_Global_Hardness_ev 7.5

PM7_Global_Softness_ev 0.13333333333333333

PM7_Chemical_Potential_ev -3.583

PM7_Electronigativity_ev 3.583

PM7_Back_Donation_Energy_ev -1.875

PM7_Electrophilicity_ev 0.8558592666666667

OPENEYE_Name cyclopentane

SMILES C1CCCC1

Canonical_SMILES C1CCCC1

InChI 1/C5H10/c1-2-4-5-3-1/h1-5H2

InChI_3D 1S/C5H10/c1-2-4-5-3-1/h1-5H2

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2,3,4,5)/rA:15nCCCCCHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.7648,.7488,0;-1.5585,1.3846,0;

Duplicates ChEBI23492

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23492.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23492.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23492.sdf

Formula	C₅H₁₀
MW	70.13
InChIKey	RGSFGYAAUTVSQA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	5
Number_Rings	1
Number_Bonds	15
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	2.62
logP	1.9505
PSA	0
MR	24.035
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-18.07712
PM7_Total_Energy_ev	-749.56181
PM7_Electronic_Energy_ev	-3271.2116
PM7_Dipole_Debye	0.03912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.083
PM7_LUMO_Energy_ev	3.917
PM7_COSMO_Area_square_ang	118.79
PM7_COSMO_Volue_cubic_ang	107.85
PM7_Electron_Affinity_ev	-3.917
PM7_Ionization_Energy_ev	11.083
PM7_Energy_Gap_ev	15
PM7_Global_Hardness_ev	7.5
PM7_Global_Softness_ev	0.13333333333333333
PM7_Chemical_Potential_ev	-3.583
PM7_Electronigativity_ev	3.583
PM7_Back_Donation_Energy_ev	-1.875
PM7_Electrophilicity_ev	0.8558592666666667
OPENEYE_Name	cyclopentane
SMILES	C1CCCC1
Canonical_SMILES	C1CCCC1
InChI	1/C5H10/c1-2-4-5-3-1/h1-5H2
InChI_3D	1S/C5H10/c1-2-4-5-3-1/h1-5H2
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2,3,4,5)/rA:15nCCCCCHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;.3117,.9519,0;-1.0014,0,0;-.5007,1.5426,0;-1.3079,.9519,0;.4889,-.1047,0;-.0526,-.4972,0;.5621,1.3847,0;.7681,.7478,0;-.9496,-.4973,0;-1.4907,-.1031,0;-.8361,1.9134,0;-.1665,1.9145,0;-1.7648,.7488,0;-1.5585,1.3846,0;
Duplicates	ChEBI23492
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23492.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23492.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23492.sdf