CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03260_p7 (3542)

Formula C₆H₁₈N₂

MW 118.22

InChIKey NAQMVNRVTILPCV-DNUQVZCNNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 26

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP -0.9694

PSA 55.28

MR 38.8862

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 325.54179

PM7_Total_Energy_ev -1337.49259

PM7_Electronic_Energy_ev -7024.90473

PM7_Dipole_Debye 0.01187

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -18.072

PM7_LUMO_Energy_ev -6.133

PM7_COSMO_Area_square_ang 192.13

PM7_COSMO_Volue_cubic_ang 181.89

PM7_Electron_Affinity_ev 6.133

PM7_Ionization_Energy_ev 18.072

PM7_Energy_Gap_ev 11.939

PM7_Global_Hardness_ev 5.9695

PM7_Global_Softness_ev 0.16751821760616467

PM7_Chemical_Potential_ev -12.1025

PM7_Electronigativity_ev 12.1025

PM7_Back_Donation_Energy_ev -1.492375

PM7_Electrophilicity_ev 12.268239069436301

OPENEYE_Name 6-azaniumylhexylammonium

SMILES C(CCC[NH3+])CC[NH3+]

Canonical_SMILES [NH3+]CCCCCC[NH3+]

InChI 1/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2/p+2/fC6H18N2/h7-8H/q+2

InChI_3D 1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2/p+2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:26nCCCCCCN+N+HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s7;s8;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-2,1,0;4,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2.5,0,0;-2,-.5,0;3,.5,0;3,-.5,0;-2.5,1,0;-1.5,1,0;4,.5,0;4,-.5,0;-2,1.5,0;4.5,0,0;

Duplicates DB03260_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03260_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03260_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03260_p7.sdf

Formula	C₆H₁₈N₂
MW	118.22
InChIKey	NAQMVNRVTILPCV-DNUQVZCNNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	26
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	-0.9694
PSA	55.28
MR	38.8862
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	325.54179
PM7_Total_Energy_ev	-1337.49259
PM7_Electronic_Energy_ev	-7024.90473
PM7_Dipole_Debye	0.01187
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-18.072
PM7_LUMO_Energy_ev	-6.133
PM7_COSMO_Area_square_ang	192.13
PM7_COSMO_Volue_cubic_ang	181.89
PM7_Electron_Affinity_ev	6.133
PM7_Ionization_Energy_ev	18.072
PM7_Energy_Gap_ev	11.939
PM7_Global_Hardness_ev	5.9695
PM7_Global_Softness_ev	0.16751821760616467
PM7_Chemical_Potential_ev	-12.1025
PM7_Electronigativity_ev	12.1025
PM7_Back_Donation_Energy_ev	-1.492375
PM7_Electrophilicity_ev	12.268239069436301
OPENEYE_Name	6-azaniumylhexylammonium
SMILES	C(CCC[NH3+])CC[NH3+]
Canonical_SMILES	[NH3+]CCCCCC[NH3+]
InChI	1/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2/p+2/fC6H18N2/h7-8H/q+2
InChI_3D	1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2/p+2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:26nCCCCCCN+N+HHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s7;s8;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-2,1,0;4,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2.5,0,0;-2,-.5,0;3,.5,0;3,-.5,0;-2.5,1,0;-1.5,1,0;4,.5,0;4,-.5,0;-2,1.5,0;4.5,0,0;
Duplicates	DB03260_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03260_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03260_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03260_p7.sdf