CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100592_s0_p0 (616)

Formula C₈H₁₁N₃O₂S

MW 213.25

InChIKey NEGILHQYVBTEIJ-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 1

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 0.46

logP 1.6303

PSA 70.68

MR 59.0757

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.0141

PM7_Total_Energy_ev -2456.5843

PM7_Electronic_Energy_ev -14781.72308

PM7_Dipole_Debye 8.48545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.33

PM7_LUMO_Energy_ev -0.609

PM7_COSMO_Area_square_ang 209.33

PM7_COSMO_Volue_cubic_ang 229.71

PM7_Electron_Affinity_ev 0.609

PM7_Ionization_Energy_ev 9.33

PM7_Energy_Gap_ev 8.721

PM7_Global_Hardness_ev 4.3605

PM7_Global_Softness_ev 0.2293314986813439

PM7_Chemical_Potential_ev -4.9695

PM7_Electronigativity_ev 4.9695

PM7_Back_Donation_Energy_ev -1.090125

PM7_Electrophilicity_ev 2.831777347781218

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

SMILES c1cncc2c1N(C(NS2(=O)=O)C)C

Canonical_SMILES C[C@@H]1NS(=O)(=O)c2c(N1C)ccnc2

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

InChI_3D 1S/C8H11N3O2S/c1-6-10-14(12,13)8-5-9-4-3-7(8)11(6)2/h3-6,10H,1-2H3/t6-/m1/s1

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;s3d4;;s6;;s2d3;s6;s4s6s8;;;s5s10d12d13;s1;s2;s3;s6;s7;s7;s7;s8;s8;s8;s10;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;5.2002,.2965,0;2.5999,-1.5032,0;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;3.6456,-.474,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;3.911,1.2524,0;

Duplicates CHEMBL100592_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100592_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100592_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100592_s0_p0.sdf

Formula	C₈H₁₁N₃O₂S
MW	213.25
InChIKey	NEGILHQYVBTEIJ-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	1
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	0.46
logP	1.6303
PSA	70.68
MR	59.0757
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.0141
PM7_Total_Energy_ev	-2456.5843
PM7_Electronic_Energy_ev	-14781.72308
PM7_Dipole_Debye	8.48545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.33
PM7_LUMO_Energy_ev	-0.609
PM7_COSMO_Area_square_ang	209.33
PM7_COSMO_Volue_cubic_ang	229.71
PM7_Electron_Affinity_ev	0.609
PM7_Ionization_Energy_ev	9.33
PM7_Energy_Gap_ev	8.721
PM7_Global_Hardness_ev	4.3605
PM7_Global_Softness_ev	0.2293314986813439
PM7_Chemical_Potential_ev	-4.9695
PM7_Electronigativity_ev	4.9695
PM7_Back_Donation_Energy_ev	-1.090125
PM7_Electrophilicity_ev	2.831777347781218
OPENEYE_Name	(3~{S})-3,4-dimethyl-2,3-dihydropyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
SMILES	c1cncc2c1N(C(NS2(=O)=O)C)C
Canonical_SMILES	C[C@@H]1NS(=O)(=O)c2c(N1C)ccnc2
InChI	1/C8H11N3O2S/c1-6-10-14(12,13)8-5-9-4-3-7(8)11(6)2/h3-6,10H,1-2H3
InChI_3D	1S/C8H11N3O2S/c1-6-10-14(12,13)8-5-9-4-3-7(8)11(6)2/h3-6,10H,1-2H3/t6-/m1/s1
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;s3d4;;s6;;s2d3;s6;s4s6s8;;;s5s10d12d13;s1;s2;s3;s6;s7;s7;s7;s8;s8;s8;s10;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;5.2002,.2965,0;2.5999,-1.5032,0;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;3.6456,-.474,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;3.0998,-1.5046,0;2.0999,-1.5018,0;2.5985,-2.0032,0;3.911,1.2524,0;
Duplicates	CHEMBL100592_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100592_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100592_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100592_s0_p0.sdf