CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06799_p7 (6118)

Formula C₆H₁₃N₄

MW 141.2

InChIKey VKYKSIONXSXAKP-BIKJNOIINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.9

logP -1.054

PSA 14.16

MR 52.8207

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 205.79006

PM7_Total_Energy_ev -1649.18117

PM7_Electronic_Energy_ev -10075.13569

PM7_Dipole_Debye 5.72162

PM7_Point_Group C3

PM7_HOMO_Energy_ev -14.04

PM7_LUMO_Energy_ev -4.297

PM7_COSMO_Area_square_ang 157.04

PM7_COSMO_Volue_cubic_ang 167.56

PM7_Electron_Affinity_ev 4.297

PM7_Ionization_Energy_ev 14.04

PM7_Energy_Gap_ev 9.743

PM7_Global_Hardness_ev 4.8715

PM7_Global_Softness_ev 0.20527558246946526

PM7_Chemical_Potential_ev -9.1685

PM7_Electronigativity_ev 9.1685

PM7_Back_Donation_Energy_ev -1.217875

PM7_Electrophilicity_ev 8.627875628656472

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

SMILES C1N2CN3CN1C[NH+](C2)C3

Canonical_SMILES C1N2CN3CN1C[N@H+](C2)C3

InChI 1/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2/p+1/fC6H13N4/h7H/q+1

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

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:3,5,6,1,2,4,10,7,8,9/E:(1,2,3)(4,5,6)(8,9,10)/rA:23nCCCCCCNNNN+HHHHHHHHHHHHH/rB:;;;;;s1s2s3;s1s4s5;s2s4s6;s3s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;/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;1.8076,2.7926,0;

Duplicates DB06799_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06799_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06799_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06799_p7.sdf

Formula	C₆H₁₃N₄
MW	141.2
InChIKey	VKYKSIONXSXAKP-BIKJNOIINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.9
logP	-1.054
PSA	14.16
MR	52.8207
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	205.79006
PM7_Total_Energy_ev	-1649.18117
PM7_Electronic_Energy_ev	-10075.13569
PM7_Dipole_Debye	5.72162
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-14.04
PM7_LUMO_Energy_ev	-4.297
PM7_COSMO_Area_square_ang	157.04
PM7_COSMO_Volue_cubic_ang	167.56
PM7_Electron_Affinity_ev	4.297
PM7_Ionization_Energy_ev	14.04
PM7_Energy_Gap_ev	9.743
PM7_Global_Hardness_ev	4.8715
PM7_Global_Softness_ev	0.20527558246946526
PM7_Chemical_Potential_ev	-9.1685
PM7_Electronigativity_ev	9.1685
PM7_Back_Donation_Energy_ev	-1.217875
PM7_Electrophilicity_ev	8.627875628656472
OPENEYE_Name	1,5,7-triaza-3-azoniatricyclo[3.3.1.1^{3,7}]decane
SMILES	C1N2CN3CN1C[NH+](C2)C3
Canonical_SMILES	C1N2CN3CN1C[N@H+](C2)C3
InChI	1/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2/p+1/fC6H13N4/h7H/q+1
InChI_3D	1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2/p+1
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:3,5,6,1,2,4,10,7,8,9/E:(1,2,3)(4,5,6)(8,9,10)/rA:23nCCCCCCNNNN+HHHHHHHHHHHHH/rB:;;;;;s1s2s3;s1s4s5;s2s4s6;s3s5s6;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s10;/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;1.8076,2.7926,0;
Duplicates	DB06799_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06799_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06799_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06799_p7.sdf