CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01917_p0 (2151)

Formula C₄H₁₂N₂

MW 88.15

InChIKey KIDHWZJUCRJVML-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 3

Unbranched_Chain 6

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 -0.34

logP 1.0846

PSA 52.04

MR 26.7568

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.79666

PM7_Total_Energy_ev -1025.76386

PM7_Electronic_Energy_ev -4464.81741

PM7_Dipole_Debye 0.01511

PM7_Point_Group Ci

PM7_HOMO_Energy_ev -9.58

PM7_LUMO_Energy_ev 3.32

PM7_COSMO_Area_square_ang 146.52

PM7_COSMO_Volue_cubic_ang 132.74

PM7_Electron_Affinity_ev -3.32

PM7_Ionization_Energy_ev 9.58

PM7_Energy_Gap_ev 12.9

PM7_Global_Hardness_ev 6.45

PM7_Global_Softness_ev 0.15503875968992248

PM7_Chemical_Potential_ev -3.13

PM7_Electronigativity_ev 3.13

PM7_Back_Donation_Energy_ev -1.6125

PM7_Electrophilicity_ev 0.7594496124031008

OPENEYE_Name butane-1,4-diamine

SMILES C(CCN)CN

Canonical_SMILES NCCCCN

InChI 1/C4H12N2/c5-3-1-2-4-6/h1-6H2

InChI_3D 1S/C4H12N2/c5-3-1-2-4-6/h1-6H2

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:18nCCCCNNHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2.25,-.433,0;-2.25,.433,0;3.25,.433,0;3.25,-.433,0;

Duplicates DB01917_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01917_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01917_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01917_p0.sdf

Formula	C₄H₁₂N₂
MW	88.15
InChIKey	KIDHWZJUCRJVML-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	3
Unbranched_Chain	6
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	-0.34
logP	1.0846
PSA	52.04
MR	26.7568
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.79666
PM7_Total_Energy_ev	-1025.76386
PM7_Electronic_Energy_ev	-4464.81741
PM7_Dipole_Debye	0.01511
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	-9.58
PM7_LUMO_Energy_ev	3.32
PM7_COSMO_Area_square_ang	146.52
PM7_COSMO_Volue_cubic_ang	132.74
PM7_Electron_Affinity_ev	-3.32
PM7_Ionization_Energy_ev	9.58
PM7_Energy_Gap_ev	12.9
PM7_Global_Hardness_ev	6.45
PM7_Global_Softness_ev	0.15503875968992248
PM7_Chemical_Potential_ev	-3.13
PM7_Electronigativity_ev	3.13
PM7_Back_Donation_Energy_ev	-1.6125
PM7_Electrophilicity_ev	0.7594496124031008
OPENEYE_Name	butane-1,4-diamine
SMILES	C(CCN)CN
Canonical_SMILES	NCCCCN
InChI	1/C4H12N2/c5-3-1-2-4-6/h1-6H2
InChI_3D	1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)(5,6)/rA:18nCCCCNNHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2.25,-.433,0;-2.25,.433,0;3.25,.433,0;3.25,-.433,0;
Duplicates	DB01917_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01917_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01917_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01917_p0.sdf