CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07677 (7158)

Formula C₈H₁₀N₂OS

MW 182.24

InChIKey HRYKZAKEAVZGJD-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 0.8676

PSA 71.05

MR 50.0397

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.10046

PM7_Total_Energy_ev -1962.67404

PM7_Electronic_Energy_ev -10806.69315

PM7_Dipole_Debye 4.54429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.528

PM7_LUMO_Energy_ev -0.585

PM7_COSMO_Area_square_ang 198.52

PM7_COSMO_Volue_cubic_ang 206.01

PM7_Electron_Affinity_ev 0.585

PM7_Ionization_Energy_ev 8.528

PM7_Energy_Gap_ev 7.943

PM7_Global_Hardness_ev 3.9715

PM7_Global_Softness_ev 0.2517940324814302

PM7_Chemical_Potential_ev -4.5565

PM7_Electronigativity_ev 4.5565

PM7_Back_Donation_Energy_ev -0.992875

PM7_Electrophilicity_ev 2.613835106382979

OPENEYE_Name 2-methyl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

SMILES c12c(nc([nH]c1=O)C)CCSC2

Canonical_SMILES Cc1nc2CCSCc2c(=O)[nH]1

InChI 1/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)/f/h10H

InChI_3D 1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)

AuxInfo 1/1/N:8,6,7,5,4,1,2,3,9,10,11,12/F:m/rA:22nCCCCCCCCNNOSHHHHHHHHHH/rB:d1;s1;;s1;s2;s6;s4;s2d4;s3s4;d3;s5s7;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;/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;-1.5143,-.8772,0;.868,-.4978,0;0,1.0057,0;.8676,2.5138,0;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;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-.4338,1.2544,0;

Duplicates DB07677

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07677.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07677.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07677.sdf

Formula	C₈H₁₀N₂OS
MW	182.24
InChIKey	HRYKZAKEAVZGJD-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	0.8676
PSA	71.05
MR	50.0397
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.10046
PM7_Total_Energy_ev	-1962.67404
PM7_Electronic_Energy_ev	-10806.69315
PM7_Dipole_Debye	4.54429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.528
PM7_LUMO_Energy_ev	-0.585
PM7_COSMO_Area_square_ang	198.52
PM7_COSMO_Volue_cubic_ang	206.01
PM7_Electron_Affinity_ev	0.585
PM7_Ionization_Energy_ev	8.528
PM7_Energy_Gap_ev	7.943
PM7_Global_Hardness_ev	3.9715
PM7_Global_Softness_ev	0.2517940324814302
PM7_Chemical_Potential_ev	-4.5565
PM7_Electronigativity_ev	4.5565
PM7_Back_Donation_Energy_ev	-0.992875
PM7_Electrophilicity_ev	2.613835106382979
OPENEYE_Name	2-methyl-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILES	c12c(nc([nH]c1=O)C)CCSC2
Canonical_SMILES	Cc1nc2CCSCc2c(=O)[nH]1
InChI	1/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)/f/h10H
InChI_3D	1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)
AuxInfo	1/1/N:8,6,7,5,4,1,2,3,9,10,11,12/F:m/rA:22nCCCCCCCCNNOSHHHHHHHHHH/rB:d1;s1;;s1;s2;s6;s4;s2d4;s3s4;d3;s5s7;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;/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;-1.5143,-.8772,0;.868,-.4978,0;0,1.0057,0;.8676,2.5138,0;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;-1.2637,-1.3098,0;-1.9469,-1.1278,0;-1.7649,-.4445,0;-.4338,1.2544,0;
Duplicates	DB07677
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07677.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07677.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07677.sdf