CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37830 (12175)

Formula C₅H₁₂

MW 72.15

InChIKey OFBQJSOFQDEBGM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 5

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 3

logP 2.1965

PSA 0

MR 26.149

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.70539

PM7_Total_Energy_ev -776.84165

PM7_Electronic_Energy_ev -3380.62649

PM7_Dipole_Debye 0.03896

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -11.142

PM7_LUMO_Energy_ev 4.032

PM7_COSMO_Area_square_ang 136.02

PM7_COSMO_Volue_cubic_ang 122.34

PM7_Electron_Affinity_ev -4.032

PM7_Ionization_Energy_ev 11.142

PM7_Energy_Gap_ev 15.174

PM7_Global_Hardness_ev 7.587

PM7_Global_Softness_ev 0.13180440226703571

PM7_Chemical_Potential_ev -3.555

PM7_Electronigativity_ev 3.555

PM7_Back_Donation_Energy_ev -1.89675

PM7_Electrophilicity_ev 0.8328736654804271

OPENEYE_Name pentane

SMILES CCCCC

Canonical_SMILES CCCCC

InChI 1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3

InChI_3D 1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:17nCCCCCHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;3,1,0;0,1,0;2,1,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;3,1.5,0;3,.5,0;3.5,1,0;0,1.5,0;-.5,1,0;2,.5,0;2,1.5,0;1,1.5,0;1,.5,0;

Duplicates ChEBI37830

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37830.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37830.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37830.sdf

Formula	C₅H₁₂
MW	72.15
InChIKey	OFBQJSOFQDEBGM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	5
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	3
logP	2.1965
PSA	0
MR	26.149
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.70539
PM7_Total_Energy_ev	-776.84165
PM7_Electronic_Energy_ev	-3380.62649
PM7_Dipole_Debye	0.03896
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-11.142
PM7_LUMO_Energy_ev	4.032
PM7_COSMO_Area_square_ang	136.02
PM7_COSMO_Volue_cubic_ang	122.34
PM7_Electron_Affinity_ev	-4.032
PM7_Ionization_Energy_ev	11.142
PM7_Energy_Gap_ev	15.174
PM7_Global_Hardness_ev	7.587
PM7_Global_Softness_ev	0.13180440226703571
PM7_Chemical_Potential_ev	-3.555
PM7_Electronigativity_ev	3.555
PM7_Back_Donation_Energy_ev	-1.89675
PM7_Electrophilicity_ev	0.8328736654804271
OPENEYE_Name	pentane
SMILES	CCCCC
Canonical_SMILES	CCCCC
InChI	1/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
InChI_3D	1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5/E:(1,2)(3,4)/rA:17nCCCCCHHHHHHHHHHHH/rB:;s1;s2;s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;3,1,0;0,1,0;2,1,0;1,1,0;.5,0,0;0,-.5,0;-.5,0,0;3,1.5,0;3,.5,0;3.5,1,0;0,1.5,0;-.5,1,0;2,.5,0;2,1.5,0;1,1.5,0;1,.5,0;
Duplicates	ChEBI37830
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37830.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37830.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37830.sdf