CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03164 (3440)

Formula C₆H₈N₅

MW 150.16

InChIKey DYGBIJOMQSXREB-STSIAYDTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.88

logP -0.0542

PSA 71.47

MR 41.8841

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 237.84377

PM7_Total_Energy_ev -1767.70437

PM7_Electronic_Energy_ev -9345.68375

PM7_Dipole_Debye 9.99211

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.882

PM7_LUMO_Energy_ev -5.517

PM7_COSMO_Area_square_ang 171.29

PM7_COSMO_Volue_cubic_ang 168.95

PM7_Electron_Affinity_ev 5.517

PM7_Ionization_Energy_ev 13.882

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -9.6995

PM7_Electronigativity_ev 9.6995

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 11.246897818290496

OPENEYE_Name 1-methyl-7~{H}-purin-1-ium-6-amine

SMILES c1nc2c([nH]1)c([n+](cn2)C)N

Canonical_SMILES C[n+]1cnc2c(c1N)[nH]cn2

InChI 1/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)/p+1/fC6H8N5/h8H,7H2/q+1

InChI_3D 1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)/p+1

AuxInfo 1/6/N:6,1,2,3,5,4,11,9,7,8,10/F:m/rA:19nCCCCCCNNNN+NHHHHHHHH/rB:;;d3;s3;;d1s4;d2s4;s1s3;s2d5s6;s5;s1;s2;s6;s6;s6;s9;s11;s11;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;-1.7355,-.0104,0;1.8258,-1.8263,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-1.4867,.4233,0;-1.9842,-.4442,0;-2.1692,.2383,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;

Duplicates DB03164

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03164.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03164.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03164.sdf

Formula	C₆H₈N₅
MW	150.16
InChIKey	DYGBIJOMQSXREB-STSIAYDTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.88
logP	-0.0542
PSA	71.47
MR	41.8841
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	237.84377
PM7_Total_Energy_ev	-1767.70437
PM7_Electronic_Energy_ev	-9345.68375
PM7_Dipole_Debye	9.99211
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.882
PM7_LUMO_Energy_ev	-5.517
PM7_COSMO_Area_square_ang	171.29
PM7_COSMO_Volue_cubic_ang	168.95
PM7_Electron_Affinity_ev	5.517
PM7_Ionization_Energy_ev	13.882
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-9.6995
PM7_Electronigativity_ev	9.6995
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	11.246897818290496
OPENEYE_Name	1-methyl-7~{H}-purin-1-ium-6-amine
SMILES	c1nc2c([nH]1)c([n+](cn2)C)N
Canonical_SMILES	C[n+]1cnc2c(c1N)[nH]cn2
InChI	1/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)/p+1/fC6H8N5/h8H,7H2/q+1
InChI_3D	1S/C6H7N5/c1-11-3-10-6-4(5(11)7)8-2-9-6/h2-3H,1H3,(H2,7,8,9)/p+1
AuxInfo	1/6/N:6,1,2,3,5,4,11,9,7,8,10/F:m/rA:19nCCCCCCNNNN+NHHHHHHHH/rB:;;d3;s3;;d1s4;d2s4;s1s3;s2d5s6;s5;s1;s2;s6;s6;s6;s9;s11;s11;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;.868,-1.515,0;;-1.7355,-.0104,0;1.8258,-1.8263,0;0,-2.0116,0;1.8258,-.1969,0;-.868,-.5079,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;-1.4867,.4233,0;-1.9842,-.4442,0;-2.1692,.2383,0;1.9803,.2786,0;-.433,1.25,0;.433,1.25,0;
Duplicates	DB03164
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03164.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03164.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03164.sdf