CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02045_p7 (2300)

Formula C₅H₁₄N

MW 88.17

InChIKey DPBLXKKOBLCELK-BMZATXLMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 0.4185

PSA 27.64

MR 30.1141

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.35414

PM7_Total_Energy_ev -983.16492

PM7_Electronic_Energy_ev -4604.28923

PM7_Dipole_Debye 12.42866

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -14.477

PM7_LUMO_Energy_ev -4.067

PM7_COSMO_Area_square_ang 153.64

PM7_COSMO_Volue_cubic_ang 140.97

PM7_Electron_Affinity_ev 4.067

PM7_Ionization_Energy_ev 14.477

PM7_Energy_Gap_ev 10.41

PM7_Global_Hardness_ev 5.205

PM7_Global_Softness_ev 0.19212295869356388

PM7_Chemical_Potential_ev -9.272

PM7_Electronigativity_ev 9.272

PM7_Back_Donation_Energy_ev -1.30125

PM7_Electrophilicity_ev 8.258403842459174

OPENEYE_Name pentylammonium

SMILES CCCCC[NH3+]

Canonical_SMILES CCCCC[NH3+]

InChI 1/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3/p+1/fC5H14N/h6H/q+1

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

AuxInfo 1/1/N:1,2,3,4,5,6/F:m/rA:20nCCCCCN+HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;0,1,0;1,1,0;2,1,0;3,1,0;4,1,0;.5,0,0;0,-.5,0;-.5,0,0;0,1.5,0;-.5,1,0;1,1.5,0;1,.5,0;2,1.5,0;2,.5,0;3,1.5,0;3,.5,0;4,1.5,0;4,.5,0;4.5,1,0;

Duplicates DB02045_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02045_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02045_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02045_p7.sdf

Formula	C₅H₁₄N
MW	88.17
InChIKey	DPBLXKKOBLCELK-BMZATXLMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	0.4185
PSA	27.64
MR	30.1141
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.35414
PM7_Total_Energy_ev	-983.16492
PM7_Electronic_Energy_ev	-4604.28923
PM7_Dipole_Debye	12.42866
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-14.477
PM7_LUMO_Energy_ev	-4.067
PM7_COSMO_Area_square_ang	153.64
PM7_COSMO_Volue_cubic_ang	140.97
PM7_Electron_Affinity_ev	4.067
PM7_Ionization_Energy_ev	14.477
PM7_Energy_Gap_ev	10.41
PM7_Global_Hardness_ev	5.205
PM7_Global_Softness_ev	0.19212295869356388
PM7_Chemical_Potential_ev	-9.272
PM7_Electronigativity_ev	9.272
PM7_Back_Donation_Energy_ev	-1.30125
PM7_Electrophilicity_ev	8.258403842459174
OPENEYE_Name	pentylammonium
SMILES	CCCCC[NH3+]
Canonical_SMILES	CCCCC[NH3+]
InChI	1/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3/p+1/fC5H14N/h6H/q+1
InChI_3D	1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6/F:m/rA:20nCCCCCN+HHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;0,1,0;1,1,0;2,1,0;3,1,0;4,1,0;.5,0,0;0,-.5,0;-.5,0,0;0,1.5,0;-.5,1,0;1,1.5,0;1,.5,0;2,1.5,0;2,.5,0;3,1.5,0;3,.5,0;4,1.5,0;4,.5,0;4.5,1,0;
Duplicates	DB02045_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02045_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02045_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02045_p7.sdf