CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06799_p0 (6117)

Formula C₆H₁₂N₄

MW 140.19

InChIKey VKYKSIONXSXAKP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 3

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP -1.2682

PSA 12.96

MR 51.858

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.1883

PM7_Total_Energy_ev -1642.91107

PM7_Electronic_Energy_ev -9778.33225

PM7_Dipole_Debye 0.001

PM7_Point_Group Td

PM7_HOMO_Energy_ev -9.339

PM7_LUMO_Energy_ev 2.136

PM7_COSMO_Area_square_ang 154.4

PM7_COSMO_Volue_cubic_ang 163.95

PM7_Electron_Affinity_ev -2.136

PM7_Ionization_Energy_ev 9.339

PM7_Energy_Gap_ev 11.475

PM7_Global_Hardness_ev 5.7375

PM7_Global_Softness_ev 0.17429193899782136

PM7_Chemical_Potential_ev -3.6015

PM7_Electronigativity_ev 3.6015

PM7_Back_Donation_Energy_ev -1.434375

PM7_Electrophilicity_ev 1.130353137254902

OPENEYE_Name 1,3,5,7-tetrazatricyclo[3.3.1.1^{3,7}]decane

SMILES C1N2CN3CN1CN(C2)C3

Canonical_SMILES C1N2CN3CN1CN(C2)C3

InChI 1/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2

InChI_3D 1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2

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:22nCCCCCCNNNNHHHHHHHHHHHH/rB:;;;;;s1s2s3;s1s4s5;s2s4s6;s3s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;2.0572,-.0972,0;1.0593,1.4236,0;1.787,.5617,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;.5804,1.2798,0;.7852,1.8418,0;2.0566,.1406,0;1.4746,.1713,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;

Duplicates DB06799_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06799_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06799_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06799_p0.sdf

Formula	C₆H₁₂N₄
MW	140.19
InChIKey	VKYKSIONXSXAKP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	3
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	-1.2682
PSA	12.96
MR	51.858
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.1883
PM7_Total_Energy_ev	-1642.91107
PM7_Electronic_Energy_ev	-9778.33225
PM7_Dipole_Debye	0.001
PM7_Point_Group	Td
PM7_HOMO_Energy_ev	-9.339
PM7_LUMO_Energy_ev	2.136
PM7_COSMO_Area_square_ang	154.4
PM7_COSMO_Volue_cubic_ang	163.95
PM7_Electron_Affinity_ev	-2.136
PM7_Ionization_Energy_ev	9.339
PM7_Energy_Gap_ev	11.475
PM7_Global_Hardness_ev	5.7375
PM7_Global_Softness_ev	0.17429193899782136
PM7_Chemical_Potential_ev	-3.6015
PM7_Electronigativity_ev	3.6015
PM7_Back_Donation_Energy_ev	-1.434375
PM7_Electrophilicity_ev	1.130353137254902
OPENEYE_Name	1,3,5,7-tetrazatricyclo[3.3.1.1^{3,7}]decane
SMILES	C1N2CN3CN1CN(C2)C3
Canonical_SMILES	C1N2CN3CN1CN(C2)C3
InChI	1/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2
InChI_3D	1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2
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:22nCCCCCCNNNNHHHHHHHHHHHH/rB:;;;;;s1s2s3;s1s4s5;s2s4s6;s3s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:;2.0572,-.0972,0;1.0593,1.4236,0;1.787,.5617,0;.8413,1.9596,0;2.7828,1.8886,0;1.0628,.2973,0;.8471,.9032,0;2.775,.8067,0;1.7946,2.2928,0;-.0346,-.4988,0;-.4583,.1999,0;2.4773,-.3684,0;1.8283,-.5417,0;.5804,1.2798,0;.7852,1.8418,0;2.0566,.1406,0;1.4746,.1713,0;.3446,1.9019,0;.7293,2.4469,0;2.9119,2.3716,0;3.2783,1.8217,0;
Duplicates	DB06799_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06799_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06799_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06799_p0.sdf