CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03730 (4017)

Formula C₇H₁₀N₅

MW 164.19

InChIKey YXTNRNJPEDJTNF-PQVYQHHXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP -0.0438

PSA 60.61

MR 46.7854

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 232.16791

PM7_Total_Energy_ev -1917.67162

PM7_Electronic_Energy_ev -10880.62107

PM7_Dipole_Debye 4.59919

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.104

PM7_LUMO_Energy_ev -5.117

PM7_COSMO_Area_square_ang 187.88

PM7_COSMO_Volue_cubic_ang 191.72

PM7_Electron_Affinity_ev 5.117

PM7_Ionization_Energy_ev 13.104

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -9.1105

PM7_Electronigativity_ev 9.1105

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 10.392038343558282

OPENEYE_Name 3,9-dimethylpurin-3-ium-6-amine

SMILES c1nc2c(nc[n+](c2n1C)C)N

Canonical_SMILES Cn1cnc2c1[n+](C)cnc2N

InChI 1/C7H9N5/c1-11-3-9-5-6(8)10-4-12(2)7(5)11/h3-4,8H,1-2H3/p+1/fC7H10N5/h8H/q+1

InChI_3D 1S/C7H9N5/c1-11-3-9-5-6(8)10-4-12(2)7(5)11/h3-4,8H,1-2H3/p+1

AuxInfo 1/5/N:6,7,1,2,3,4,5,12,8,9,10,11/F:m/rA:22nCCCCCCCNNNN+NHHHHHHHHHH/rB:;;d3;s3;;;d1s3;d2s4;s1s5s6;s2d5s7;s4;s1;s2;s6;s6;s6;s7;s7;s7;s12;s12;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;2.1348,-2.7774,0;-.0006,-3.0116,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;.4994,-3.0119,0;-.5006,-3.0113,0;-.0008,-3.5116,0;-.433,1.25,0;.433,1.25,0;

Duplicates DB03730

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03730.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03730.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03730.sdf

Formula	C₇H₁₀N₅
MW	164.19
InChIKey	YXTNRNJPEDJTNF-PQVYQHHXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	-0.0438
PSA	60.61
MR	46.7854
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	232.16791
PM7_Total_Energy_ev	-1917.67162
PM7_Electronic_Energy_ev	-10880.62107
PM7_Dipole_Debye	4.59919
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.104
PM7_LUMO_Energy_ev	-5.117
PM7_COSMO_Area_square_ang	187.88
PM7_COSMO_Volue_cubic_ang	191.72
PM7_Electron_Affinity_ev	5.117
PM7_Ionization_Energy_ev	13.104
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-9.1105
PM7_Electronigativity_ev	9.1105
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	10.392038343558282
OPENEYE_Name	3,9-dimethylpurin-3-ium-6-amine
SMILES	c1nc2c(nc[n+](c2n1C)C)N
Canonical_SMILES	Cn1cnc2c1[n+](C)cnc2N
InChI	1/C7H9N5/c1-11-3-9-5-6(8)10-4-12(2)7(5)11/h3-4,8H,1-2H3/p+1/fC7H10N5/h8H/q+1
InChI_3D	1S/C7H9N5/c1-11-3-9-5-6(8)10-4-12(2)7(5)11/h3-4,8H,1-2H3/p+1
AuxInfo	1/5/N:6,7,1,2,3,4,5,12,8,9,10,11/F:m/rA:22nCCCCCCCNNNN+NHHHHHHHHHH/rB:;;d3;s3;;;d1s3;d2s4;s1s5s6;s2d5s7;s4;s1;s2;s6;s6;s6;s7;s7;s7;s12;s12;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;2.1348,-2.7774,0;-.0006,-3.0116,0;1.8258,-.1969,0;-.868,-.5079,0;1.8258,-1.8263,0;0,-2.0116,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;2.6103,-2.6229,0;1.6592,-2.9319,0;2.2893,-3.2529,0;.4994,-3.0119,0;-.5006,-3.0113,0;-.0008,-3.5116,0;-.433,1.25,0;.433,1.25,0;
Duplicates	DB03730
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03730.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03730.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03730.sdf