CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101546 (1634)

Formula C₈H₁₁N₃O₂S

MW 213.25

InChIKey BIEUWAKZMBRDGP-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 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 0.48

logP 1.1931

PSA 61.89

MR 59.17

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.11156

PM7_Total_Energy_ev -2456.10617

PM7_Electronic_Energy_ev -14771.94424

PM7_Dipole_Debye 9.33445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 210.49

PM7_COSMO_Volue_cubic_ang 229.92

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 8.22

PM7_Global_Hardness_ev 4.11

PM7_Global_Softness_ev 0.24330900243309003

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -1.0275

PM7_Electrophilicity_ev 2.827498905109489

OPENEYE_Name (2~{R},4~{S})-2,4-dimethyl-3~{H}-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide

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

Canonical_SMILES CN1CN(C)S(=O)(=O)c2c1cccn2

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

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

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;;;;d3s5;s4s6s7;s6s8;;;s5s11d12d13;s1;s2;s3;s6;s6;s7;s7;s7;s8;s8;s8;/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;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;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;5.244,1.4413,0;4.746,2.3085,0;5.4286,2.1238,0;

Duplicates CHEMBL101546

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101546.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101546.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101546.sdf

Formula	C₈H₁₁N₃O₂S
MW	213.25
InChIKey	BIEUWAKZMBRDGP-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	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	0.48
logP	1.1931
PSA	61.89
MR	59.17
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.11156
PM7_Total_Energy_ev	-2456.10617
PM7_Electronic_Energy_ev	-14771.94424
PM7_Dipole_Debye	9.33445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	210.49
PM7_COSMO_Volue_cubic_ang	229.92
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	8.22
PM7_Global_Hardness_ev	4.11
PM7_Global_Softness_ev	0.24330900243309003
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-1.0275
PM7_Electrophilicity_ev	2.827498905109489
OPENEYE_Name	(2~{R},4~{S})-2,4-dimethyl-3~{H}-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide
SMILES	c1cc2c(nc1)S(=O)(=O)N(CN2C)C
Canonical_SMILES	CN1CN(C)S(=O)(=O)c2c1cccn2
InChI	1/C8H11N3O2S/c1-10-6-11(2)14(12,13)8-7(10)4-3-5-9-8/h3-5H,6H2,1-2H3
InChI_3D	1S/C8H11N3O2S/c1-10-6-11(2)14(12,13)8-7(10)4-3-5-9-8/h3-5H,6H2,1-2H3
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;;;;d3s5;s4s6s7;s6s8;;;s5s11d12d13;s1;s2;s3;s6;s6;s7;s7;s7;s8;s8;s8;/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;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;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;5.244,1.4413,0;4.746,2.3085,0;5.4286,2.1238,0;
Duplicates	CHEMBL101546
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101546.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101546.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101546.sdf