CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100364_p7 (386)

Formula C₉H₁₄N₃O₂S

MW 228.29

InChIKey INLHMXTXGDWPNG-FRUAREMFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

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 1.32

logP 1.4395

PSA 71.93

MR 64.7774

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.28251

PM7_Total_Energy_ev -2613.51592

PM7_Electronic_Energy_ev -16708.82176

PM7_Dipole_Debye 10.80258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.176

PM7_LUMO_Energy_ev -5.287

PM7_COSMO_Area_square_ang 230.62

PM7_COSMO_Volue_cubic_ang 253.42

PM7_Electron_Affinity_ev 5.287

PM7_Ionization_Energy_ev 13.176

PM7_Energy_Gap_ev 7.889

PM7_Global_Hardness_ev 3.9445

PM7_Global_Softness_ev 0.25351755609075927

PM7_Chemical_Potential_ev -9.2315

PM7_Electronigativity_ev 9.2315

PM7_Back_Donation_Energy_ev -0.986125

PM7_Electrophilicity_ev 10.80245813791355

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

SMILES c1c[nH+]cc2c1NCN(S2(=O)=O)C(C)C

Canonical_SMILES CC(N1CNc2c(S1(=O)=O)c[nH+]cc2)C

InChI 1/C9H13N3O2S/c1-7(2)12-6-11-8-3-4-10-5-9(8)15(12,13)14/h3-5,7,11H,6H2,1-2H3/p+1/fC9H14N3O2S/h10H/q+1

InChI_3D 1S/C9H13N3O2S/c1-7(2)12-6-11-8-3-4-10-5-9(8)15(12,13)14/h3-5,7,11H,6H2,1-2H3/p+1

AuxInfo 1/1/N:7,8,1,2,3,6,9,4,5,10,11,12,13,14,15/E:(1,2)(13,14)/F:m/E:m/CRV:15.6/rA:29cCCCCCCCCCN+NNOOSHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;;s7s8;s2d3;s4s6;s6s9;;;s5s12d13d14;s1;s2;s3;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s10;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;5.2118,1.9994,0;4.8426,.6342,0;4.3446,1.5014,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;4.9628,2.433,0;5.4608,1.5658,0;5.6454,2.2483,0;5.2762,.8832,0;4.409,.3852,0;5.0916,.2006,0;4.0956,1.935,0;2.6012,-1.0032,0;-.4338,1.2544,0;

Duplicates CHEMBL100364_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100364_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100364_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100364_p7.sdf

Formula	C₉H₁₄N₃O₂S
MW	228.29
InChIKey	INLHMXTXGDWPNG-FRUAREMFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
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	1.32
logP	1.4395
PSA	71.93
MR	64.7774
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.28251
PM7_Total_Energy_ev	-2613.51592
PM7_Electronic_Energy_ev	-16708.82176
PM7_Dipole_Debye	10.80258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.176
PM7_LUMO_Energy_ev	-5.287
PM7_COSMO_Area_square_ang	230.62
PM7_COSMO_Volue_cubic_ang	253.42
PM7_Electron_Affinity_ev	5.287
PM7_Ionization_Energy_ev	13.176
PM7_Energy_Gap_ev	7.889
PM7_Global_Hardness_ev	3.9445
PM7_Global_Softness_ev	0.25351755609075927
PM7_Chemical_Potential_ev	-9.2315
PM7_Electronigativity_ev	9.2315
PM7_Back_Donation_Energy_ev	-0.986125
PM7_Electrophilicity_ev	10.80245813791355
OPENEYE_Name	(2~{R})-2-isopropyl-3,4-dihydropyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide
SMILES	c1c[nH+]cc2c1NCN(S2(=O)=O)C(C)C
Canonical_SMILES	CC(N1CNc2c(S1(=O)=O)c[nH+]cc2)C
InChI	1/C9H13N3O2S/c1-7(2)12-6-11-8-3-4-10-5-9(8)15(12,13)14/h3-5,7,11H,6H2,1-2H3/p+1/fC9H14N3O2S/h10H/q+1
InChI_3D	1S/C9H13N3O2S/c1-7(2)12-6-11-8-3-4-10-5-9(8)15(12,13)14/h3-5,7,11H,6H2,1-2H3/p+1
AuxInfo	1/1/N:7,8,1,2,3,6,9,4,5,10,11,12,13,14,15/E:(1,2)(13,14)/F:m/E:m/CRV:15.6/rA:29cCCCCCCCCCN+NNOOSHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;;;s7s8;s2d3;s4s6;s6s9;;;s5s12d13d14;s1;s2;s3;s6;s6;s7;s7;s7;s8;s8;s8;s9;s11;s10;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;5.2118,1.9994,0;4.8426,.6342,0;4.3446,1.5014,0;0,1.0057,0;2.6026,-.5032,0;3.4774,1.0034,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;4.9628,2.433,0;5.4608,1.5658,0;5.6454,2.2483,0;5.2762,.8832,0;4.409,.3852,0;5.0916,.2006,0;4.0956,1.935,0;2.6012,-1.0032,0;-.4338,1.2544,0;
Duplicates	CHEMBL100364_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100364_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100364_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100364_p7.sdf