CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02045_p0 (2299)

Formula C₅H₁₃N

MW 87.16

InChIKey DPBLXKKOBLCELK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 3

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 1.8356

PSA 26.02

MR 28.8564

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.29202

PM7_Total_Energy_ev -976.28525

PM7_Electronic_Energy_ev -4416.58087

PM7_Dipole_Debye 2.08422

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.51

PM7_LUMO_Energy_ev 3.525

PM7_COSMO_Area_square_ang 151.09

PM7_COSMO_Volue_cubic_ang 138.66

PM7_Electron_Affinity_ev -3.525

PM7_Ionization_Energy_ev 9.51

PM7_Energy_Gap_ev 13.035

PM7_Global_Hardness_ev 6.5175

PM7_Global_Softness_ev 0.1534330648254699

PM7_Chemical_Potential_ev -2.9925

PM7_Electronigativity_ev 2.9925

PM7_Back_Donation_Energy_ev -1.629375

PM7_Electrophilicity_ev 0.6870008630609896

OPENEYE_Name pentan-1-amine

SMILES CCCCCN

Canonical_SMILES CCCCCN

InChI 1/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3

InChI_3D 1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3

AuxInfo 1/0/N:1,2,3,4,5,6/rA:19nCCCCCNHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.433,5.25,0;.433,5.25,0;

Duplicates DB02045_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02045_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02045_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02045_p0.sdf

Formula	C₅H₁₃N
MW	87.16
InChIKey	DPBLXKKOBLCELK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	3
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	1.8356
PSA	26.02
MR	28.8564
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.29202
PM7_Total_Energy_ev	-976.28525
PM7_Electronic_Energy_ev	-4416.58087
PM7_Dipole_Debye	2.08422
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.51
PM7_LUMO_Energy_ev	3.525
PM7_COSMO_Area_square_ang	151.09
PM7_COSMO_Volue_cubic_ang	138.66
PM7_Electron_Affinity_ev	-3.525
PM7_Ionization_Energy_ev	9.51
PM7_Energy_Gap_ev	13.035
PM7_Global_Hardness_ev	6.5175
PM7_Global_Softness_ev	0.1534330648254699
PM7_Chemical_Potential_ev	-2.9925
PM7_Electronigativity_ev	2.9925
PM7_Back_Donation_Energy_ev	-1.629375
PM7_Electrophilicity_ev	0.6870008630609896
OPENEYE_Name	pentan-1-amine
SMILES	CCCCCN
Canonical_SMILES	CCCCCN
InChI	1/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3
InChI_3D	1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3
AuxInfo	1/0/N:1,2,3,4,5,6/rA:19nCCCCCNHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;0,1,0;0,2,0;0,3,0;0,4,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;-.433,5.25,0;.433,5.25,0;
Duplicates	DB02045_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02045_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02045_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02045_p0.sdf