CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100592_s0_p7 (617)

Formula C₈H₁₂N₃O₂S

MW 214.26

InChIKey NEGILHQYVBTEIJ-LQXUALOYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.79

logP 1.0494

PSA 71.93

MR 59.9704

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.63385

PM7_Total_Energy_ev -2463.45989

PM7_Electronic_Energy_ev -15082.42392

PM7_Dipole_Debye 10.69804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.465

PM7_LUMO_Energy_ev -5.31

PM7_COSMO_Area_square_ang 211.44

PM7_COSMO_Volue_cubic_ang 231.38

PM7_Electron_Affinity_ev 5.31

PM7_Ionization_Energy_ev 13.465

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -9.3875

PM7_Electronigativity_ev 9.3875

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 10.80627299202943

OPENEYE_Name (3~{S})-3,4-dimethyl-2,3-dihydropyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide

SMILES c1c[nH+]cc2c1N(C(NS2(=O)=O)C)C

Canonical_SMILES C[C@@H]1NS(=O)(=O)c2c(N1C)cc[nH+]c2

InChI 1/C8H11N3O2S/c1-6-10-14(12,13)8-5-9-4-3-7(8)11(6)2/h3-6,10H,1-2H3/p+1/fC8H12N3O2S/h9H/q+1

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/p+1/t6-/m1/s1

AuxInfo 1/1/N:7,8,1,2,3,6,4,5,9,10,11,12,13,14/E:(12,13)/F:m/E:m/CRV:14.6/rA:26cCCCCCCCCN+NNOOSHHHHHHHHHHHH/rB:d1;;s1;s3d4;;s6;;s2d3;s6;s4s6s8;;;s5s10d12d13;s1;s2;s3;s6;s7;s7;s7;s8;s8;s8;s10;s9;/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;-.4338,1.2544,0;

Duplicates CHEMBL100592_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100592_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100592_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100592_s0_p7.sdf

Formula	C₈H₁₂N₃O₂S
MW	214.26
InChIKey	NEGILHQYVBTEIJ-LQXUALOYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.79
logP	1.0494
PSA	71.93
MR	59.9704
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.63385
PM7_Total_Energy_ev	-2463.45989
PM7_Electronic_Energy_ev	-15082.42392
PM7_Dipole_Debye	10.69804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.465
PM7_LUMO_Energy_ev	-5.31
PM7_COSMO_Area_square_ang	211.44
PM7_COSMO_Volue_cubic_ang	231.38
PM7_Electron_Affinity_ev	5.31
PM7_Ionization_Energy_ev	13.465
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-9.3875
PM7_Electronigativity_ev	9.3875
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	10.80627299202943
OPENEYE_Name	(3~{S})-3,4-dimethyl-2,3-dihydropyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide
SMILES	c1c[nH+]cc2c1N(C(NS2(=O)=O)C)C
Canonical_SMILES	C[C@@H]1NS(=O)(=O)c2c(N1C)cc[nH+]c2
InChI	1/C8H11N3O2S/c1-6-10-14(12,13)8-5-9-4-3-7(8)11(6)2/h3-6,10H,1-2H3/p+1/fC8H12N3O2S/h9H/q+1
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/p+1/t6-/m1/s1
AuxInfo	1/1/N:7,8,1,2,3,6,4,5,9,10,11,12,13,14/E:(12,13)/F:m/E:m/CRV:14.6/rA:26cCCCCCCCCN+NNOOSHHHHHHHHHHHH/rB:d1;;s1;s3d4;;s6;;s2d3;s6;s4s6s8;;;s5s10d12d13;s1;s2;s3;s6;s7;s7;s7;s8;s8;s8;s10;s9;/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;-.4338,1.2544,0;
Duplicates	CHEMBL100592_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100592_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100592_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100592_s0_p7.sdf