CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100342_p0 (365)

Formula C₇H₇N₃O₂S

MW 197.21

InChIKey NKKREMMBGZRZTR-BGGKNDAXNA-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 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 0.57

logP 1.2686

PSA 79.8

MR 54.4687

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.1779

PM7_Total_Energy_ev -2279.62668

PM7_Electronic_Energy_ev -12229.00725

PM7_Dipole_Debye 9.6882

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.227

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 196.05

PM7_COSMO_Volue_cubic_ang 201.74

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 10.227

PM7_Energy_Gap_ev 9.123

PM7_Global_Hardness_ev 4.5615

PM7_Global_Softness_ev 0.21922613175490518

PM7_Chemical_Potential_ev -5.6655

PM7_Electronigativity_ev 5.6655

PM7_Back_Donation_Energy_ev -1.140375

PM7_Electrophilicity_ev 3.518348158500493

OPENEYE_Name 3-methyl-4~{H}-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide

SMILES c1cncc2c1NC(=NS2(=O)=O)C

Canonical_SMILES CC1=NS(=O)(=O)c2c(N1)ccnc2

InChI 1/C7H7N3O2S/c1-5-9-6-2-3-8-4-7(6)13(11,12)10-5/h2-4H,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C7H7N3O2S/c1-5-9-6-2-3-8-4-7(6)13(11,12)10-5/h2-4H,1H3,(H,9,10)

AuxInfo 1/1/N:7,1,2,3,6,4,5,8,10,9,11,12,13/E:(11,12)/F:m/E:m/CRV:13.6/rA:20nCCCCCCCNNNOOSHHHHHHH/rB:d1;;s1;s3d4;;s6;s2d3;d6;s4s6;;;s5s9d11d12;s1;s2;s3;s7;s7;s7;s10;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;4.3408,-.5059,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;4.5919,-.0736,0;4.0896,-.9383,0;4.7731,-.7571,0;2.6012,-1.0032,0;

Duplicates CHEMBL100342_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100342_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100342_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100342_p0.sdf

Formula	C₇H₇N₃O₂S
MW	197.21
InChIKey	NKKREMMBGZRZTR-BGGKNDAXNA-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	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	0.57
logP	1.2686
PSA	79.8
MR	54.4687
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.1779
PM7_Total_Energy_ev	-2279.62668
PM7_Electronic_Energy_ev	-12229.00725
PM7_Dipole_Debye	9.6882
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.227
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	196.05
PM7_COSMO_Volue_cubic_ang	201.74
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	10.227
PM7_Energy_Gap_ev	9.123
PM7_Global_Hardness_ev	4.5615
PM7_Global_Softness_ev	0.21922613175490518
PM7_Chemical_Potential_ev	-5.6655
PM7_Electronigativity_ev	5.6655
PM7_Back_Donation_Energy_ev	-1.140375
PM7_Electrophilicity_ev	3.518348158500493
OPENEYE_Name	3-methyl-4~{H}-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILES	c1cncc2c1NC(=NS2(=O)=O)C
Canonical_SMILES	CC1=NS(=O)(=O)c2c(N1)ccnc2
InChI	1/C7H7N3O2S/c1-5-9-6-2-3-8-4-7(6)13(11,12)10-5/h2-4H,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C7H7N3O2S/c1-5-9-6-2-3-8-4-7(6)13(11,12)10-5/h2-4H,1H3,(H,9,10)
AuxInfo	1/1/N:7,1,2,3,6,4,5,8,10,9,11,12,13/E:(11,12)/F:m/E:m/CRV:13.6/rA:20nCCCCCCCNNNOOSHHHHHHH/rB:d1;;s1;s3d4;;s6;s2d3;d6;s4s6;;;s5s9d11d12;s1;s2;s3;s7;s7;s7;s10;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;4.3408,-.5059,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;4.5919,-.0736,0;4.0896,-.9383,0;4.7731,-.7571,0;2.6012,-1.0032,0;
Duplicates	CHEMBL100342_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100342_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100342_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100342_p0.sdf