CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103405_p7 (3516)

Formula C₁₂H₁₂N₃O₂S

MW 262.31

InChIKey VEMJTRACHCEIFV-WRKVUKSMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 32

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 2.02

logP 2.3628

PSA 71.93

MR 75.4014

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 148.77456

PM7_Total_Energy_ev -2954.22379

PM7_Electronic_Energy_ev -19630.91226

PM7_Dipole_Debye 13.23363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.462

PM7_LUMO_Energy_ev -5.256

PM7_COSMO_Area_square_ang 257.36

PM7_COSMO_Volue_cubic_ang 284.01

PM7_Electron_Affinity_ev 5.256

PM7_Ionization_Energy_ev 12.462

PM7_Energy_Gap_ev 7.206

PM7_Global_Hardness_ev 3.603

PM7_Global_Softness_ev 0.2775464890369137

PM7_Chemical_Potential_ev -8.859

PM7_Electronigativity_ev 8.859

PM7_Back_Donation_Energy_ev -0.90075

PM7_Electrophilicity_ev 10.891185262281432

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

SMILES c1ccc(cc1)N2CNc3cc[nH+]cc3S2(=O)=O

Canonical_SMILES O=S1(=O)N(CNc2c1c[nH+]cc2)c1ccccc1

InChI 1/C12H11N3O2S/c16-18(17)12-8-13-7-6-11(12)14-9-15(18)10-4-2-1-3-5-10/h1-8,14H,9H2/p+1/fC12H12N3O2S/h13H/q+1

InChI_3D 1S/C12H11N3O2S/c16-18(17)12-8-13-7-6-11(12)14-9-15(18)10-4-2-1-3-5-10/h1-8,14H,9H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,12,9,10,11,13,14,15,16,17,18/E:(2,3)(4,5)(16,17)/F:m/E:m/CRV:18.6/rA:30cCCCCCCCCCCCCN+NNOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;;s7d8;s10s12;s9s12;;;s11s15d16d17;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s14;s13;/rC:6.7384,2.876,0;6.7389,1.876,0;5.875,3.3805,0;5.8673,1.3754,0;5.0033,2.88,0;.868,-.4978,0;;.868,1.5138,0;4.995,1.8749,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;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;7.172,3.125,0;7.1717,1.6256,0;5.8769,3.8805,0;5.8676,.8754,0;4.5716,3.1323,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;2.6012,-1.0032,0;-.4338,1.2544,0;

Duplicates CHEMBL103405_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103405_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103405_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103405_p7.sdf

Formula	C₁₂H₁₂N₃O₂S
MW	262.31
InChIKey	VEMJTRACHCEIFV-WRKVUKSMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	32
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	2.02
logP	2.3628
PSA	71.93
MR	75.4014
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	148.77456
PM7_Total_Energy_ev	-2954.22379
PM7_Electronic_Energy_ev	-19630.91226
PM7_Dipole_Debye	13.23363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.462
PM7_LUMO_Energy_ev	-5.256
PM7_COSMO_Area_square_ang	257.36
PM7_COSMO_Volue_cubic_ang	284.01
PM7_Electron_Affinity_ev	5.256
PM7_Ionization_Energy_ev	12.462
PM7_Energy_Gap_ev	7.206
PM7_Global_Hardness_ev	3.603
PM7_Global_Softness_ev	0.2775464890369137
PM7_Chemical_Potential_ev	-8.859
PM7_Electronigativity_ev	8.859
PM7_Back_Donation_Energy_ev	-0.90075
PM7_Electrophilicity_ev	10.891185262281432
OPENEYE_Name	(2~{S})-2-phenyl-3,4-dihydropyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide
SMILES	c1ccc(cc1)N2CNc3cc[nH+]cc3S2(=O)=O
Canonical_SMILES	O=S1(=O)N(CNc2c1c[nH+]cc2)c1ccccc1
InChI	1/C12H11N3O2S/c16-18(17)12-8-13-7-6-11(12)14-9-15(18)10-4-2-1-3-5-10/h1-8,14H,9H2/p+1/fC12H12N3O2S/h13H/q+1
InChI_3D	1S/C12H11N3O2S/c16-18(17)12-8-13-7-6-11(12)14-9-15(18)10-4-2-1-3-5-10/h1-8,14H,9H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,12,9,10,11,13,14,15,16,17,18/E:(2,3)(4,5)(16,17)/F:m/E:m/CRV:18.6/rA:30cCCCCCCCCCCCCN+NNOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;;s7d8;s10s12;s9s12;;;s11s15d16d17;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s14;s13;/rC:6.7384,2.876,0;6.7389,1.876,0;5.875,3.3805,0;5.8673,1.3754,0;5.0033,2.88,0;.868,-.4978,0;;.868,1.5138,0;4.995,1.8749,0;1.736,-.0012,0;1.7374,1.0057,0;3.4761,-.0036,0;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;7.172,3.125,0;7.1717,1.6256,0;5.8769,3.8805,0;5.8676,.8754,0;4.5716,3.1323,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;2.6012,-1.0032,0;-.4338,1.2544,0;
Duplicates	CHEMBL103405_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103405_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103405_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103405_p7.sdf