CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101702 (1830)

Formula C₇H₉N₃O₂S

MW 199.23

InChIKey KEUIWYSBVWTQJP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 1.2418

PSA 70.68

MR 54.2687

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.26265

PM7_Total_Energy_ev -2306.26827

PM7_Electronic_Energy_ev -12909.85907

PM7_Dipole_Debye 9.36884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -0.826

PM7_COSMO_Area_square_ang 197.73

PM7_COSMO_Volue_cubic_ang 208.23

PM7_Electron_Affinity_ev 0.826

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 8.288

PM7_Global_Hardness_ev 4.144

PM7_Global_Softness_ev 0.2413127413127413

PM7_Chemical_Potential_ev -4.97

PM7_Electronigativity_ev 4.97

PM7_Back_Donation_Energy_ev -1.036

PM7_Electrophilicity_ev 2.980320945945946

OPENEYE_Name (4~{R})-4-methyl-2,3-dihydropyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide

SMILES c1cc2c(nc1)S(=O)(=O)NCN2C

Canonical_SMILES CN1CNS(=O)(=O)c2c1cccn2

InChI 1/C7H9N3O2S/c1-10-5-9-13(11,12)7-6(10)3-2-4-8-7/h2-4,9H,5H2,1H3

InChI_3D 1S/C7H9N3O2S/c1-10-5-9-13(11,12)7-6(10)3-2-4-8-7/h2-4,9H,5H2,1H3

AuxInfo 1/0/N:7,1,2,3,6,4,5,8,9,10,11,12,13/E:(11,12)/CRV:13.6/rA:22cCCCCCCCNNNOOSHHHHHHHHH/rB:d1;s1;s2;d4;;;d3s5;s6;s4s6s7;;;s5s9d11d12;s1;s2;s3;s6;s6;s7;s7;s7;s9;/rC:;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;2.5999,-1.5032,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;3.9687,.0821,0;3.6456,-.474,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;3.911,1.2524,0;

Duplicates CHEMBL101702

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101702.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101702.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101702.sdf

Formula	C₇H₉N₃O₂S
MW	199.23
InChIKey	KEUIWYSBVWTQJP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	1.2418
PSA	70.68
MR	54.2687
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.26265
PM7_Total_Energy_ev	-2306.26827
PM7_Electronic_Energy_ev	-12909.85907
PM7_Dipole_Debye	9.36884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-0.826
PM7_COSMO_Area_square_ang	197.73
PM7_COSMO_Volue_cubic_ang	208.23
PM7_Electron_Affinity_ev	0.826
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	8.288
PM7_Global_Hardness_ev	4.144
PM7_Global_Softness_ev	0.2413127413127413
PM7_Chemical_Potential_ev	-4.97
PM7_Electronigativity_ev	4.97
PM7_Back_Donation_Energy_ev	-1.036
PM7_Electrophilicity_ev	2.980320945945946
OPENEYE_Name	(4~{R})-4-methyl-2,3-dihydropyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide
SMILES	c1cc2c(nc1)S(=O)(=O)NCN2C
Canonical_SMILES	CN1CNS(=O)(=O)c2c1cccn2
InChI	1/C7H9N3O2S/c1-10-5-9-13(11,12)7-6(10)3-2-4-8-7/h2-4,9H,5H2,1H3
InChI_3D	1S/C7H9N3O2S/c1-10-5-9-13(11,12)7-6(10)3-2-4-8-7/h2-4,9H,5H2,1H3
AuxInfo	1/0/N:7,1,2,3,6,4,5,8,9,10,11,12,13/E:(11,12)/CRV:13.6/rA:22cCCCCCCCNNNOOSHHHHHHHHH/rB:d1;s1;s2;d4;;;d3s5;s6;s4s6s7;;;s5s9d11d12;s1;s2;s3;s6;s6;s7;s7;s7;s9;/rC:;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;2.5999,-1.5032,0;.868,1.5138,0;3.4774,1.0034,0;2.6026,-.5032,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.4327,-.2506,0;.8677,-.9978,0;-.4338,1.2544,0;3.9687,.0821,0;3.6456,-.474,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;3.911,1.2524,0;
Duplicates	CHEMBL101702
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101702.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101702.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101702.sdf