CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06824_p0 (6135)

Formula C₆H₁₈N₄

MW 146.24

InChIKey VILCJCGEZXAXTO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.1

logP 0.2654

PSA 76.1

MR 41.9742

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.81293

PM7_Total_Energy_ev -1724.3627

PM7_Electronic_Energy_ev -9157.75386

PM7_Dipole_Debye 3.28519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.262

PM7_LUMO_Energy_ev 2.41

PM7_COSMO_Area_square_ang 219.42

PM7_COSMO_Volue_cubic_ang 209.21

PM7_Electron_Affinity_ev -2.41

PM7_Ionization_Energy_ev 9.262

PM7_Energy_Gap_ev 11.672

PM7_Global_Hardness_ev 5.836

PM7_Global_Softness_ev 0.17135023989033585

PM7_Chemical_Potential_ev -3.426

PM7_Electronigativity_ev 3.426

PM7_Back_Donation_Energy_ev -1.459

PM7_Electrophilicity_ev 1.00560966415353

OPENEYE_Name ~{N}'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine

SMILES C(CNCCNCCN)N

Canonical_SMILES NCCNCCNCCN

InChI 1/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2

InChI_3D 1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28nCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1;s2;s3s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;5.5,2.5981,0;1,0,0;4.5,2.5981,0;2.5,.866,0;3,1.7321,0;-1,0,0;6.5,2.5981,0;2,0,0;3.5,2.5981,0;0,-.5,0;0,.5,0;5.5,3.0981,0;5.5,2.0981,0;1,.5,0;1,-.5,0;4.5,2.0981,0;4.5,3.0981,0;2.933,.616,0;2.067,1.116,0;2.567,1.9821,0;3.433,1.4821,0;-1.25,-.433,0;-1.25,.433,0;6.75,3.0311,0;6.75,2.1651,0;2.25,-.433,0;3.25,3.0311,0;

Duplicates DB06824_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06824_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06824_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06824_p0.sdf

Formula	C₆H₁₈N₄
MW	146.24
InChIKey	VILCJCGEZXAXTO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.1
logP	0.2654
PSA	76.1
MR	41.9742
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.81293
PM7_Total_Energy_ev	-1724.3627
PM7_Electronic_Energy_ev	-9157.75386
PM7_Dipole_Debye	3.28519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.262
PM7_LUMO_Energy_ev	2.41
PM7_COSMO_Area_square_ang	219.42
PM7_COSMO_Volue_cubic_ang	209.21
PM7_Electron_Affinity_ev	-2.41
PM7_Ionization_Energy_ev	9.262
PM7_Energy_Gap_ev	11.672
PM7_Global_Hardness_ev	5.836
PM7_Global_Softness_ev	0.17135023989033585
PM7_Chemical_Potential_ev	-3.426
PM7_Electronigativity_ev	3.426
PM7_Back_Donation_Energy_ev	-1.459
PM7_Electrophilicity_ev	1.00560966415353
OPENEYE_Name	~{N}'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
SMILES	C(CNCCNCCN)N
Canonical_SMILES	NCCNCCNCCN
InChI	1/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2
InChI_3D	1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:28nCCCCCCNNNNHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s1;s2;s3s5;s4s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;5.5,2.5981,0;1,0,0;4.5,2.5981,0;2.5,.866,0;3,1.7321,0;-1,0,0;6.5,2.5981,0;2,0,0;3.5,2.5981,0;0,-.5,0;0,.5,0;5.5,3.0981,0;5.5,2.0981,0;1,.5,0;1,-.5,0;4.5,2.0981,0;4.5,3.0981,0;2.933,.616,0;2.067,1.116,0;2.567,1.9821,0;3.433,1.4821,0;-1.25,-.433,0;-1.25,.433,0;6.75,3.0311,0;6.75,2.1651,0;2.25,-.433,0;3.25,3.0311,0;
Duplicates	DB06824_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06824_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06824_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06824_p0.sdf