CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101158 (1240)

Formula C₇H₉N₃O₂S

MW 199.23

InChIKey SSPCVZIUJYQTBP-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 0.1

logP 1.2418

PSA 70.68

MR 54.2687

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.57063

PM7_Total_Energy_ev -2306.45512

PM7_Electronic_Energy_ev -13005.07258

PM7_Dipole_Debye 8.71793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.248

PM7_LUMO_Energy_ev -0.822

PM7_COSMO_Area_square_ang 196.35

PM7_COSMO_Volue_cubic_ang 208.61

PM7_Electron_Affinity_ev 0.822

PM7_Ionization_Energy_ev 9.248

PM7_Energy_Gap_ev 8.426

PM7_Global_Hardness_ev 4.213

PM7_Global_Softness_ev 0.23736055067647757

PM7_Chemical_Potential_ev -5.035

PM7_Electronigativity_ev 5.035

PM7_Back_Donation_Energy_ev -1.05325

PM7_Electrophilicity_ev 3.0086903631616426

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

SMILES c1cc2c(nc1)S(=O)(=O)N(CN2)C

Canonical_SMILES CN1CNc2c(S1(=O)=O)nccc2

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

InChI_3D 1S/C7H9N3O2S/c1-10-5-9-6-3-2-4-8-7(6)13(10,11)12/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;s4s6;s6s7;;;s5s10d11d12;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;4.995,1.8749,0;.868,1.5138,0;2.6026,-.5032,0;3.4774,1.0034,0;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;5.244,1.4413,0;4.746,2.3085,0;5.4286,2.1238,0;2.6012,-1.0032,0;

Duplicates CHEMBL101158

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101158.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101158.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101158.sdf

Formula	C₇H₉N₃O₂S
MW	199.23
InChIKey	SSPCVZIUJYQTBP-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	0.1
logP	1.2418
PSA	70.68
MR	54.2687
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.57063
PM7_Total_Energy_ev	-2306.45512
PM7_Electronic_Energy_ev	-13005.07258
PM7_Dipole_Debye	8.71793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.248
PM7_LUMO_Energy_ev	-0.822
PM7_COSMO_Area_square_ang	196.35
PM7_COSMO_Volue_cubic_ang	208.61
PM7_Electron_Affinity_ev	0.822
PM7_Ionization_Energy_ev	9.248
PM7_Energy_Gap_ev	8.426
PM7_Global_Hardness_ev	4.213
PM7_Global_Softness_ev	0.23736055067647757
PM7_Chemical_Potential_ev	-5.035
PM7_Electronigativity_ev	5.035
PM7_Back_Donation_Energy_ev	-1.05325
PM7_Electrophilicity_ev	3.0086903631616426
OPENEYE_Name	(2~{R})-2-methyl-3,4-dihydropyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide
SMILES	c1cc2c(nc1)S(=O)(=O)N(CN2)C
Canonical_SMILES	CN1CNc2c(S1(=O)=O)nccc2
InChI	1/C7H9N3O2S/c1-10-5-9-6-3-2-4-8-7(6)13(10,11)12/h2-4,9H,5H2,1H3
InChI_3D	1S/C7H9N3O2S/c1-10-5-9-6-3-2-4-8-7(6)13(10,11)12/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;s4s6;s6s7;;;s5s10d11d12;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;4.995,1.8749,0;.868,1.5138,0;2.6026,-.5032,0;3.4774,1.0034,0;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;5.244,1.4413,0;4.746,2.3085,0;5.4286,2.1238,0;2.6012,-1.0032,0;
Duplicates	CHEMBL101158
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101158.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101158.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101158.sdf