CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100515 (531)

Formula C₇H₇N₃O₂S

MW 197.21

InChIKey SZIGFRKCNUVETP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP 0.8298

PSA 71.01

MR 54.563

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -4.29653

PM7_Total_Energy_ev -2278.84391

PM7_Electronic_Energy_ev -12274.84516

PM7_Dipole_Debye 11.49604

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.693

PM7_LUMO_Energy_ev -1.078

PM7_COSMO_Area_square_ang 194.41

PM7_COSMO_Volue_cubic_ang 201.79

PM7_Electron_Affinity_ev 1.078

PM7_Ionization_Energy_ev 9.693

PM7_Energy_Gap_ev 8.615

PM7_Global_Hardness_ev 4.3075

PM7_Global_Softness_ev 0.2321532211259431

PM7_Chemical_Potential_ev -5.3855

PM7_Electronigativity_ev 5.3855

PM7_Back_Donation_Energy_ev -1.076875

PM7_Electrophilicity_ev 3.36664077190946

OPENEYE_Name 4-methylpyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide

SMILES c1cc2c(nc1)S(=O)(=O)N=CN2C

Canonical_SMILES CN1C=NS(=O)(=O)c2c1cccn2

InChI 1/C7H7N3O2S/c1-10-5-9-13(11,12)7-6(10)3-2-4-8-7/h2-5H,1H3

InChI_3D 1S/C7H7N3O2S/c1-10-5-9-13(11,12)7-6(10)3-2-4-8-7/h2-5H,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:20nCCCCCCCNNNOOSHHHHHHH/rB:d1;s1;s2;d4;;;d3s5;d6;s4s6s7;;;s5s9d11d12;s1;s2;s3;s6;s7;s7;s7;/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;3.9084,-.2548,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;

Duplicates CHEMBL100515

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100515.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100515.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100515.sdf

Formula	C₇H₇N₃O₂S
MW	197.21
InChIKey	SZIGFRKCNUVETP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	0.8298
PSA	71.01
MR	54.563
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-4.29653
PM7_Total_Energy_ev	-2278.84391
PM7_Electronic_Energy_ev	-12274.84516
PM7_Dipole_Debye	11.49604
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.693
PM7_LUMO_Energy_ev	-1.078
PM7_COSMO_Area_square_ang	194.41
PM7_COSMO_Volue_cubic_ang	201.79
PM7_Electron_Affinity_ev	1.078
PM7_Ionization_Energy_ev	9.693
PM7_Energy_Gap_ev	8.615
PM7_Global_Hardness_ev	4.3075
PM7_Global_Softness_ev	0.2321532211259431
PM7_Chemical_Potential_ev	-5.3855
PM7_Electronigativity_ev	5.3855
PM7_Back_Donation_Energy_ev	-1.076875
PM7_Electrophilicity_ev	3.36664077190946
OPENEYE_Name	4-methylpyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide
SMILES	c1cc2c(nc1)S(=O)(=O)N=CN2C
Canonical_SMILES	CN1C=NS(=O)(=O)c2c1cccn2
InChI	1/C7H7N3O2S/c1-10-5-9-13(11,12)7-6(10)3-2-4-8-7/h2-5H,1H3
InChI_3D	1S/C7H7N3O2S/c1-10-5-9-13(11,12)7-6(10)3-2-4-8-7/h2-5H,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:20nCCCCCCCNNNOOSHHHHHHH/rB:d1;s1;s2;d4;;;d3s5;d6;s4s6s7;;;s5s9d11d12;s1;s2;s3;s6;s7;s7;s7;/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;3.9084,-.2548,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;
Duplicates	CHEMBL100515
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100515.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100515.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100515.sdf