CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16203 (12908)

Formula C₅H₁₂

MW 72.15

InChIKey QWTDNUCVQCZILF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 2

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 2.76

logP 2.0524

PSA 0

MR 26.149

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.87937

PM7_Total_Energy_ev -776.84723

PM7_Electronic_Energy_ev -3469.76301

PM7_Dipole_Debye 0.04206

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.12

PM7_LUMO_Energy_ev 4.106

PM7_COSMO_Area_square_ang 132.28

PM7_COSMO_Volue_cubic_ang 123.86

PM7_Electron_Affinity_ev -4.106

PM7_Ionization_Energy_ev 11.12

PM7_Energy_Gap_ev 15.226

PM7_Global_Hardness_ev 7.613

PM7_Global_Softness_ev 0.13135426244581636

PM7_Chemical_Potential_ev -3.507

PM7_Electronigativity_ev 3.507

PM7_Back_Donation_Energy_ev -1.90325

PM7_Electrophilicity_ev 0.8077662550899777

OPENEYE_Name 2-methylbutane

SMILES CCC(C)C

Canonical_SMILES CCC(C)C

InChI 1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3

InChI_3D 1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3

AuxInfo 1/0/N:1,2,3,4,5/E:(2,3)/rA:17nCCCCCHHHHHHHHHHHH/rB:;;s1;s2s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;/rC:;2,1,0;3,0,0;1,0,0;2,0,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,1,0;2.5,1,0;2,1.5,0;3,.5,0;3,-.5,0;3.5,0,0;1,.5,0;1,-.5,0;2,-.5,0;

Duplicates DB16203

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16203.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16203.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16203.sdf

Formula	C₅H₁₂
MW	72.15
InChIKey	QWTDNUCVQCZILF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	2
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	2.76
logP	2.0524
PSA	0
MR	26.149
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.87937
PM7_Total_Energy_ev	-776.84723
PM7_Electronic_Energy_ev	-3469.76301
PM7_Dipole_Debye	0.04206
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.12
PM7_LUMO_Energy_ev	4.106
PM7_COSMO_Area_square_ang	132.28
PM7_COSMO_Volue_cubic_ang	123.86
PM7_Electron_Affinity_ev	-4.106
PM7_Ionization_Energy_ev	11.12
PM7_Energy_Gap_ev	15.226
PM7_Global_Hardness_ev	7.613
PM7_Global_Softness_ev	0.13135426244581636
PM7_Chemical_Potential_ev	-3.507
PM7_Electronigativity_ev	3.507
PM7_Back_Donation_Energy_ev	-1.90325
PM7_Electrophilicity_ev	0.8077662550899777
OPENEYE_Name	2-methylbutane
SMILES	CCC(C)C
Canonical_SMILES	CCC(C)C
InChI	1/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3
InChI_3D	1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3
AuxInfo	1/0/N:1,2,3,4,5/E:(2,3)/rA:17nCCCCCHHHHHHHHHHHH/rB:;;s1;s2s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;/rC:;2,1,0;3,0,0;1,0,0;2,0,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,1,0;2.5,1,0;2,1.5,0;3,.5,0;3,-.5,0;3.5,0,0;1,.5,0;1,-.5,0;2,-.5,0;
Duplicates	DB16203
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16203.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16203.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16203.sdf