CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06824_p7 (6136)

Formula C₆H₂₀N₄

MW 148.25

InChIKey VILCJCGEZXAXTO-BJNZVLRZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 30

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 0

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.1

logP -2.5688

PSA 82.3

MR 44.4896

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 360.45486

PM7_Total_Energy_ev -1735.76341

PM7_Electronic_Energy_ev -9598.99775

PM7_Dipole_Debye 16.25286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.046

PM7_LUMO_Energy_ev -6.601

PM7_COSMO_Area_square_ang 226.23

PM7_COSMO_Volue_cubic_ang 216.36

PM7_Electron_Affinity_ev 6.601

PM7_Ionization_Energy_ev 15.046

PM7_Energy_Gap_ev 8.445

PM7_Global_Hardness_ev 4.2225

PM7_Global_Softness_ev 0.23682652457075193

PM7_Chemical_Potential_ev -10.8235

PM7_Electronigativity_ev 10.8235

PM7_Back_Donation_Energy_ev -1.055625

PM7_Electrophilicity_ev 13.871894878626406

OPENEYE_Name 2-aminoethyl-[2-(2-azaniumylethylamino)ethyl]ammonium

SMILES C(CNCC[NH2+]CCN)[NH3+]

Canonical_SMILES NCC[NH2+]CCNCC[NH3+]

InChI 1/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2/p+2/fC6H20N4/h7,10H/q+2

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/rA:30nCCCCCCN+NNN+HHHHHHHHHHHHHHHHHHHH/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;s7;s10;/rC:;-4.5,-4.3301,0;-1,0,0;-4,-3.4641,0;-2.5,-.866,0;-3,-1.7321,0;1,0,0;-5,-5.1962,0;-2,0,0;-3.5,-2.5981,0;0,-.5,0;0,.5,0;-4.067,-4.5801,0;-4.933,-4.0801,0;-1,-.5,0;-1,.5,0;-4.433,-3.2141,0;-3.567,-3.7141,0;-2.933,-.616,0;-2.067,-1.116,0;-2.567,-1.9821,0;-3.433,-1.4821,0;1,.5,0;1.5,0,0;-4.75,-5.6292,0;-5.5,-5.1962,0;-2.25,.433,0;-3.933,-2.3481,0;1,-.5,0;-3.067,-2.8481,0;

Duplicates DB06824_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06824_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06824_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06824_p7.sdf

Formula	C₆H₂₀N₄
MW	148.25
InChIKey	VILCJCGEZXAXTO-BJNZVLRZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	30
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	0
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.1
logP	-2.5688
PSA	82.3
MR	44.4896
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	360.45486
PM7_Total_Energy_ev	-1735.76341
PM7_Electronic_Energy_ev	-9598.99775
PM7_Dipole_Debye	16.25286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.046
PM7_LUMO_Energy_ev	-6.601
PM7_COSMO_Area_square_ang	226.23
PM7_COSMO_Volue_cubic_ang	216.36
PM7_Electron_Affinity_ev	6.601
PM7_Ionization_Energy_ev	15.046
PM7_Energy_Gap_ev	8.445
PM7_Global_Hardness_ev	4.2225
PM7_Global_Softness_ev	0.23682652457075193
PM7_Chemical_Potential_ev	-10.8235
PM7_Electronigativity_ev	10.8235
PM7_Back_Donation_Energy_ev	-1.055625
PM7_Electrophilicity_ev	13.871894878626406
OPENEYE_Name	2-aminoethyl-[2-(2-azaniumylethylamino)ethyl]ammonium
SMILES	C(CNCC[NH2+]CCN)[NH3+]
Canonical_SMILES	NCC[NH2+]CCNCC[NH3+]
InChI	1/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2/p+2/fC6H20N4/h7,10H/q+2
InChI_3D	1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2/p+2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/F:m/rA:30nCCCCCCN+NNN+HHHHHHHHHHHHHHHHHHHH/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;s7;s10;/rC:;-4.5,-4.3301,0;-1,0,0;-4,-3.4641,0;-2.5,-.866,0;-3,-1.7321,0;1,0,0;-5,-5.1962,0;-2,0,0;-3.5,-2.5981,0;0,-.5,0;0,.5,0;-4.067,-4.5801,0;-4.933,-4.0801,0;-1,-.5,0;-1,.5,0;-4.433,-3.2141,0;-3.567,-3.7141,0;-2.933,-.616,0;-2.067,-1.116,0;-2.567,-1.9821,0;-3.433,-1.4821,0;1,.5,0;1.5,0,0;-4.75,-5.6292,0;-5.5,-5.1962,0;-2.25,.433,0;-3.933,-2.3481,0;1,-.5,0;-3.067,-2.8481,0;
Duplicates	DB06824_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06824_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06824_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06824_p7.sdf