CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08194 (7764)

Formula C₈H₁₁N₃S

MW 181.26

InChIKey ONZWAEXRMZGFAN-JSGPKCTENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP 1.7377

PSA 77.1

MR 51.6184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.19717

PM7_Total_Energy_ev -1866.91483

PM7_Electronic_Energy_ev -10683.60465

PM7_Dipole_Debye 1.13411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev -0.129

PM7_COSMO_Area_square_ang 200.78

PM7_COSMO_Volue_cubic_ang 209.71

PM7_Electron_Affinity_ev 0.129

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 8.443

PM7_Global_Hardness_ev 4.2215

PM7_Global_Softness_ev 0.23688262465948123

PM7_Chemical_Potential_ev -4.3505

PM7_Electronigativity_ev 4.3505

PM7_Back_Donation_Energy_ev -1.055375

PM7_Electrophilicity_ev 2.2417209818784793

OPENEYE_Name 4-methyl-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-2-amine

SMILES c12c(nc(nc1C)N)CCSC2

Canonical_SMILES Nc1nc2CCSCc2c(n1)C

InChI 1/C8H11N3S/c1-5-6-4-12-3-2-7(6)11-8(9)10-5/h2-4H2,1H3,(H2,9,10,11)/f/h9H2

InChI_3D 1S/C8H11N3S/c1-5-6-4-12-3-2-7(6)11-8(9)10-5/h2-4H2,1H3,(H2,9,10,11)

AuxInfo 1/1/N:8,6,7,5,3,1,2,4,11,10,9,12/F:m/rA:23nCCCCCCCCNNNSHHHHHHHHHHH/rB:d1;s1;;s1;s2;s6;s3;s2d4;d3s4;s4;s5s7;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s11;/rC:1.7374,1.0057,0;1.736,-.0012,0;.868,1.5138,0;;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;.868,-.4978,0;0,1.0057,0;-.8653,-.5013,0;3.4774,1.0034,0;2.2833,1.8935,0;2.927,1.8936,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;-.8646,-1.0013,0;-1.2987,-.2519,0;

Duplicates DB08194

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08194.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08194.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08194.sdf

Formula	C₈H₁₁N₃S
MW	181.26
InChIKey	ONZWAEXRMZGFAN-JSGPKCTENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	1.7377
PSA	77.1
MR	51.6184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.19717
PM7_Total_Energy_ev	-1866.91483
PM7_Electronic_Energy_ev	-10683.60465
PM7_Dipole_Debye	1.13411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	-0.129
PM7_COSMO_Area_square_ang	200.78
PM7_COSMO_Volue_cubic_ang	209.71
PM7_Electron_Affinity_ev	0.129
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	8.443
PM7_Global_Hardness_ev	4.2215
PM7_Global_Softness_ev	0.23688262465948123
PM7_Chemical_Potential_ev	-4.3505
PM7_Electronigativity_ev	4.3505
PM7_Back_Donation_Energy_ev	-1.055375
PM7_Electrophilicity_ev	2.2417209818784793
OPENEYE_Name	4-methyl-7,8-dihydro-5~{H}-thiopyrano[4,3-d]pyrimidin-2-amine
SMILES	c12c(nc(nc1C)N)CCSC2
Canonical_SMILES	Nc1nc2CCSCc2c(n1)C
InChI	1/C8H11N3S/c1-5-6-4-12-3-2-7(6)11-8(9)10-5/h2-4H2,1H3,(H2,9,10,11)/f/h9H2
InChI_3D	1S/C8H11N3S/c1-5-6-4-12-3-2-7(6)11-8(9)10-5/h2-4H2,1H3,(H2,9,10,11)
AuxInfo	1/1/N:8,6,7,5,3,1,2,4,11,10,9,12/F:m/rA:23nCCCCCCCCNNNSHHHHHHHHHHH/rB:d1;s1;;s1;s2;s6;s3;s2d4;d3s4;s4;s5s7;s5;s5;s6;s6;s7;s7;s8;s8;s8;s11;s11;/rC:1.7374,1.0057,0;1.736,-.0012,0;.868,1.5138,0;;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;.8676,2.5138,0;.868,-.4978,0;0,1.0057,0;-.8653,-.5013,0;3.4774,1.0034,0;2.2833,1.8935,0;2.927,1.8936,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;.3676,2.5136,0;.8675,3.0138,0;1.3676,2.514,0;-.8646,-1.0013,0;-1.2987,-.2519,0;
Duplicates	DB08194
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08194.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08194.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08194.sdf