CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03260_p0 (3541)

Formula C₆H₁₆N₂

MW 116.21

InChIKey NAQMVNRVTILPCV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.65

logP 1.8648

PSA 52.04

MR 36.3708

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.38908

PM7_Total_Energy_ev -1325.88505

PM7_Electronic_Energy_ev -6650.28374

PM7_Dipole_Debye 0.00416

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -9.579

PM7_LUMO_Energy_ev 3.28

PM7_COSMO_Area_square_ang 186.05

PM7_COSMO_Volue_cubic_ang 177.22

PM7_Electron_Affinity_ev -3.28

PM7_Ionization_Energy_ev 9.579

PM7_Energy_Gap_ev 12.859

PM7_Global_Hardness_ev 6.4295

PM7_Global_Softness_ev 0.15553308966482618

PM7_Chemical_Potential_ev -3.1495

PM7_Electronigativity_ev 3.1495

PM7_Back_Donation_Energy_ev -1.607375

PM7_Electrophilicity_ev 0.7713935959250331

OPENEYE_Name hexane-1,6-diamine

SMILES C(CCCN)CCN

Canonical_SMILES NCCCCCCN

InChI 1/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:24nCCCCCCNNHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;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;-2,.5,0;3,.5,0;3,-.5,0;-3.25,-.433,0;-3.25,.433,0;4.25,.433,0;4.25,-.433,0;

Duplicates DB03260_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03260_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03260_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03260_p0.sdf

Formula	C₆H₁₆N₂
MW	116.21
InChIKey	NAQMVNRVTILPCV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.65
logP	1.8648
PSA	52.04
MR	36.3708
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.38908
PM7_Total_Energy_ev	-1325.88505
PM7_Electronic_Energy_ev	-6650.28374
PM7_Dipole_Debye	0.00416
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-9.579
PM7_LUMO_Energy_ev	3.28
PM7_COSMO_Area_square_ang	186.05
PM7_COSMO_Volue_cubic_ang	177.22
PM7_Electron_Affinity_ev	-3.28
PM7_Ionization_Energy_ev	9.579
PM7_Energy_Gap_ev	12.859
PM7_Global_Hardness_ev	6.4295
PM7_Global_Softness_ev	0.15553308966482618
PM7_Chemical_Potential_ev	-3.1495
PM7_Electronigativity_ev	3.1495
PM7_Back_Donation_Energy_ev	-1.607375
PM7_Electrophilicity_ev	0.7713935959250331
OPENEYE_Name	hexane-1,6-diamine
SMILES	C(CCCN)CCN
Canonical_SMILES	NCCCCCCN
InChI	1/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2
InChI_3D	1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/rA:24nCCCCCCNNHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;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;-2,.5,0;3,.5,0;3,-.5,0;-3.25,-.433,0;-3.25,.433,0;4.25,.433,0;4.25,-.433,0;
Duplicates	DB03260_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03260_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03260_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03260_p0.sdf