CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103741 (3852)

Formula C₈H₁₁N₃O₂S

MW 213.25

InChIKey YUNAWRDISADKIN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 2

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 0.41

logP 1.6319

PSA 70.68

MR 59.0757

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.28289

PM7_Total_Energy_ev -2456.29583

PM7_Electronic_Energy_ev -14589.64572

PM7_Dipole_Debye 9.49976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.093

PM7_LUMO_Energy_ev -0.8

PM7_COSMO_Area_square_ang 213.86

PM7_COSMO_Volue_cubic_ang 230.52

PM7_Electron_Affinity_ev 0.8

PM7_Ionization_Energy_ev 9.093

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -4.9465

PM7_Electronigativity_ev 4.9465

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 2.9504235198360065

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

SMILES c1cc2c(nc1)S(=O)(=O)NCN2CC

Canonical_SMILES CCN1CNS(=O)(=O)c2c1cccn2

InChI 1/C8H11N3O2S/c1-2-11-6-10-14(12,13)8-7(11)4-3-5-9-8/h3-5,10H,2,6H2,1H3

InChI_3D 1S/C8H11N3O2S/c1-2-11-6-10-14(12,13)8-7(11)4-3-5-9-8/h3-5,10H,2,6H2,1H3

AuxInfo 1/0/N:7,8,1,2,3,6,4,5,9,10,11,12,13,14/E:(12,13)/CRV:14.6/rA:25cCCCCCCCCNNNOOSHHHHHHHHHHH/rB:d1;s1;s2;d4;;;s7;d3s5;s6;s4s6s8;;;s5s10d12d13;s1;s2;s3;s6;s6;s7;s7;s7;s8;s8;s10;/rC:;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;2.5971,-2.5032,0;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;3.0971,-2.5046,0;2.0971,-2.5018,0;2.5957,-3.0032,0;2.0999,-1.5018,0;3.0998,-1.5046,0;3.911,1.2524,0;

Duplicates CHEMBL103741

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103741.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103741.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103741.sdf

Formula	C₈H₁₁N₃O₂S
MW	213.25
InChIKey	YUNAWRDISADKIN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	2
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	0.41
logP	1.6319
PSA	70.68
MR	59.0757
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.28289
PM7_Total_Energy_ev	-2456.29583
PM7_Electronic_Energy_ev	-14589.64572
PM7_Dipole_Debye	9.49976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.093
PM7_LUMO_Energy_ev	-0.8
PM7_COSMO_Area_square_ang	213.86
PM7_COSMO_Volue_cubic_ang	230.52
PM7_Electron_Affinity_ev	0.8
PM7_Ionization_Energy_ev	9.093
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-4.9465
PM7_Electronigativity_ev	4.9465
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	2.9504235198360065
OPENEYE_Name	4-ethyl-2,3-dihydropyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide
SMILES	c1cc2c(nc1)S(=O)(=O)NCN2CC
Canonical_SMILES	CCN1CNS(=O)(=O)c2c1cccn2
InChI	1/C8H11N3O2S/c1-2-11-6-10-14(12,13)8-7(11)4-3-5-9-8/h3-5,10H,2,6H2,1H3
InChI_3D	1S/C8H11N3O2S/c1-2-11-6-10-14(12,13)8-7(11)4-3-5-9-8/h3-5,10H,2,6H2,1H3
AuxInfo	1/0/N:7,8,1,2,3,6,4,5,9,10,11,12,13,14/E:(12,13)/CRV:14.6/rA:25cCCCCCCCCNNNOOSHHHHHHHHHHH/rB:d1;s1;s2;d4;;;s7;d3s5;s6;s4s6s8;;;s5s10d12d13;s1;s2;s3;s6;s6;s7;s7;s7;s8;s8;s10;/rC:;.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;2.5971,-2.5032,0;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;3.0971,-2.5046,0;2.0971,-2.5018,0;2.5957,-3.0032,0;2.0999,-1.5018,0;3.0998,-1.5046,0;3.911,1.2524,0;
Duplicates	CHEMBL103741
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103741.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103741.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103741.sdf