CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04104_t0 (4403)

Formula C₆H₇N₅

MW 149.16

InChIKey FSASIHFSFGAIJM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 19

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.52

logP 0.5267

PSA 69.62

MR 40.9894

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.43629

PM7_Total_Energy_ev -1761.02679

PM7_Electronic_Energy_ev -9071.43157

PM7_Dipole_Debye 4.6065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.942

PM7_LUMO_Energy_ev -0.86

PM7_COSMO_Area_square_ang 169.87

PM7_COSMO_Volue_cubic_ang 168.34

PM7_Electron_Affinity_ev 0.86

PM7_Ionization_Energy_ev 8.942

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -4.901

PM7_Electronigativity_ev 4.901

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 2.972012001979708

OPENEYE_Name 3-methylpurin-6-amine

SMILES c1nc-2c(ncn(c2n1)C)N

Canonical_SMILES Nc1ncn(c2c1ncn2)C

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

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

AuxInfo 1/0/N:6,1,2,3,4,5,11,7,8,9,10/rA:18nCCCCCCNNNNNHHHHHHH/rB:;;d3;s3;;d1s3;s1d5;d2s4;s2s5s6;s4;s1;s2;s6;s6;s6;s11;s11;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;-.0006,-3.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;.4994,-3.0119,0;-.5006,-3.0113,0;-.0008,-3.5116,0;-.433,1.25,0;.433,1.25,0;

Duplicates DB04104_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04104_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04104_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04104_t0.sdf

Formula	C₆H₇N₅
MW	149.16
InChIKey	FSASIHFSFGAIJM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	19
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.52
logP	0.5267
PSA	69.62
MR	40.9894
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.43629
PM7_Total_Energy_ev	-1761.02679
PM7_Electronic_Energy_ev	-9071.43157
PM7_Dipole_Debye	4.6065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.942
PM7_LUMO_Energy_ev	-0.86
PM7_COSMO_Area_square_ang	169.87
PM7_COSMO_Volue_cubic_ang	168.34
PM7_Electron_Affinity_ev	0.86
PM7_Ionization_Energy_ev	8.942
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-4.901
PM7_Electronigativity_ev	4.901
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	2.972012001979708
OPENEYE_Name	3-methylpurin-6-amine
SMILES	c1nc-2c(ncn(c2n1)C)N
Canonical_SMILES	Nc1ncn(c2c1ncn2)C
InChI	1/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
InChI_3D	1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
AuxInfo	1/0/N:6,1,2,3,4,5,11,7,8,9,10/rA:18nCCCCCCNNNNNHHHHHHH/rB:;;d3;s3;;d1s3;s1d5;d2s4;s2s5s6;s4;s1;s2;s6;s6;s6;s11;s11;/rC:2.4178,-1.0115,0;-.868,-1.5137,0;.868,-.5079,0;;.868,-1.515,0;-.0006,-3.0116,0;1.8258,-.1969,0;1.8258,-1.8263,0;-.868,-.5079,0;0,-2.0116,0;0,1,0;2.9178,-1.0115,0;-1.3007,-1.7643,0;.4994,-3.0119,0;-.5006,-3.0113,0;-.0008,-3.5116,0;-.433,1.25,0;.433,1.25,0;
Duplicates	DB04104_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04104_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04104_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04104_t0.sdf