CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100696_p7 (739)

Formula C₁₂H₁₈N₃O₂S

MW 268.35

InChIKey MSMFQMVYCVEYNB-HWIUIKBENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

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 2.34

logP 2.3638

PSA 71.93

MR 77.0844

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.43419

PM7_Total_Energy_ev -3036.1698

PM7_Electronic_Energy_ev -21714.99429

PM7_Dipole_Debye 9.81693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.259

PM7_LUMO_Energy_ev -5.268

PM7_COSMO_Area_square_ang 265.35

PM7_COSMO_Volue_cubic_ang 303.18

PM7_Electron_Affinity_ev 5.268

PM7_Ionization_Energy_ev 13.259

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -9.2635

PM7_Electronigativity_ev 9.2635

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 10.738634995620073

OPENEYE_Name 4-cyclohexyl-2,3-dihydropyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide

SMILES c1c[nH+]cc2c1N(CNS2(=O)=O)C3CCCCC3

Canonical_SMILES O=S1(=O)NCN(c2c1c[nH+]cc2)C1CCCCC1

InChI 1/C12H17N3O2S/c16-18(17)12-8-13-7-6-11(12)15(9-14-18)10-4-2-1-3-5-10/h6-8,10,14H,1-5,9H2/p+1/fC12H18N3O2S/h13H/q+1

InChI_3D 1S/C12H17N3O2S/c16-18(17)12-8-13-7-6-11(12)15(9-14-18)10-4-2-1-3-5-10/h6-8,10,14H,1-5,9H2/p+1

AuxInfo 1/1/N:6,7,8,9,10,1,2,3,11,12,4,5,13,14,15,16,17,18/E:(2,3)(4,5)(16,17)/F:m/E:m/CRV:18.6/rA:36cCCCCCCCCCCCCN+NNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;s6;s6;s7;s8;;s9s10;s2d3;s11;s4s11s12;;;s5s14d16d17;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s13;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.8888,-3.7943,0;4.2343,-2.8558,0;2.9044,-3.97,0;3.5888,-2.0853,0;2.2588,-3.1995,0;3.4761,-.0036,0;2.5978,-2.2532,0;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;3.8889,-4.2943,0;4.3811,-3.8819,0;4.6667,-3.107,0;4.5564,-2.4733,0;2.4714,-4.2201,0;3.0759,-4.4396,0;4.0225,-1.8365,0;3.42,-1.6146,0;1.825,-2.9508,0;1.9379,-3.5829,0;3.9687,.0821,0;3.6456,-.474,0;2.1053,-2.167,0;3.911,1.2524,0;-.4338,1.2544,0;

Duplicates CHEMBL100696_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100696_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100696_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100696_p7.sdf

Formula	C₁₂H₁₈N₃O₂S
MW	268.35
InChIKey	MSMFQMVYCVEYNB-HWIUIKBENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
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	2.34
logP	2.3638
PSA	71.93
MR	77.0844
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.43419
PM7_Total_Energy_ev	-3036.1698
PM7_Electronic_Energy_ev	-21714.99429
PM7_Dipole_Debye	9.81693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.259
PM7_LUMO_Energy_ev	-5.268
PM7_COSMO_Area_square_ang	265.35
PM7_COSMO_Volue_cubic_ang	303.18
PM7_Electron_Affinity_ev	5.268
PM7_Ionization_Energy_ev	13.259
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-9.2635
PM7_Electronigativity_ev	9.2635
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	10.738634995620073
OPENEYE_Name	4-cyclohexyl-2,3-dihydropyrido[4,3-e][1,2,4]thiadiazin-7-ium 1,1-dioxide
SMILES	c1c[nH+]cc2c1N(CNS2(=O)=O)C3CCCCC3
Canonical_SMILES	O=S1(=O)NCN(c2c1c[nH+]cc2)C1CCCCC1
InChI	1/C12H17N3O2S/c16-18(17)12-8-13-7-6-11(12)15(9-14-18)10-4-2-1-3-5-10/h6-8,10,14H,1-5,9H2/p+1/fC12H18N3O2S/h13H/q+1
InChI_3D	1S/C12H17N3O2S/c16-18(17)12-8-13-7-6-11(12)15(9-14-18)10-4-2-1-3-5-10/h6-8,10,14H,1-5,9H2/p+1
AuxInfo	1/1/N:6,7,8,9,10,1,2,3,11,12,4,5,13,14,15,16,17,18/E:(2,3)(4,5)(16,17)/F:m/E:m/CRV:18.6/rA:36cCCCCCCCCCCCCN+NNOOSHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;;s6;s6;s7;s8;;s9s10;s2d3;s11;s4s11s12;;;s5s14d16d17;s1;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s13;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;3.8888,-3.7943,0;4.2343,-2.8558,0;2.9044,-3.97,0;3.5888,-2.0853,0;2.2588,-3.1995,0;3.4761,-.0036,0;2.5978,-2.2532,0;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;3.8889,-4.2943,0;4.3811,-3.8819,0;4.6667,-3.107,0;4.5564,-2.4733,0;2.4714,-4.2201,0;3.0759,-4.4396,0;4.0225,-1.8365,0;3.42,-1.6146,0;1.825,-2.9508,0;1.9379,-3.5829,0;3.9687,.0821,0;3.6456,-.474,0;2.1053,-2.167,0;3.911,1.2524,0;-.4338,1.2544,0;
Duplicates	CHEMBL100696_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100696_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100696_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100696_p7.sdf