CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108544_s0_t1 (9144)

Formula C₁₂H₁₆ClN₃O₂S

MW 301.79

InChIKey YCORWOKIDPQHKY-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 3.9919

PSA 78.94

MR 84.3024

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.72607

PM7_Total_Energy_ev -3282.68924

PM7_Electronic_Energy_ev -22554.08691

PM7_Dipole_Debye 4.34502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.248

PM7_LUMO_Energy_ev -1.094

PM7_COSMO_Area_square_ang 301.85

PM7_COSMO_Volue_cubic_ang 332.53

PM7_Electron_Affinity_ev 1.094

PM7_Ionization_Energy_ev 9.248

PM7_Energy_Gap_ev 8.154

PM7_Global_Hardness_ev 4.077

PM7_Global_Softness_ev 0.2452783909737552

PM7_Chemical_Potential_ev -5.171

PM7_Electronigativity_ev 5.171

PM7_Back_Donation_Energy_ev -1.01925

PM7_Electrophilicity_ev 3.279279004169733

OPENEYE_Name (~{Z})-7-chloro-~{N}-[(1~{R})-1,2-dimethylpropyl]-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-imine

SMILES c1cc(cc2c1NC(=NC(C)C(C)C)NS2(=O)=O)Cl

Canonical_SMILES CC([C@H](/N=C1/Nc2ccc(cc2S(=O)(=O)N1)Cl)C)C

InChI 1/C12H16ClN3O2S/c1-7(2)8(3)14-12-15-10-5-4-9(13)6-11(10)19(17,18)16-12/h4-8H,1-3H3,(H2,14,15,16)/f/h15-16H

InChI_3D 1S/C12H16ClN3O2S/c1-7(2)8(3)14-12-15-10-5-4-9(13)6-11(10)19(17,18)16-12/h4-8H,1-3H3,(H2,14,15,16)/t8-/m1/s1

AuxInfo 1/1/N:8,9,10,2,1,3,11,12,6,4,5,7,19,15,14,13,16,17,18/E:(1,2)(17,18)/F:m/E:m/CRV:19.6/rA:35cCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;s8s9;s10s11;s7;s4s7;w7s12;;;s5s13d16d17;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;6.5732,-.3779,0;4.8385,-1.3733,0;4.7105,.8591,0;5.7058,-.8756,0;5.2081,-.0082,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;6.3243,.0558,0;6.822,-.8116,0;7.0069,-.1291,0;5.0873,-1.807,0;4.5896,-.9396,0;4.4048,-1.6221,0;5.1441,1.108,0;4.4616,1.2928,0;4.2768,.6103,0;5.9547,-1.3093,0;5.6418,.2406,0;3.911,1.2524,0;2.6012,-1.0032,0;

Duplicates CHEMBL108544_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108544_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108544_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108544_s0_t1.sdf

Formula	C₁₂H₁₆ClN₃O₂S
MW	301.79
InChIKey	YCORWOKIDPQHKY-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	3.9919
PSA	78.94
MR	84.3024
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.72607
PM7_Total_Energy_ev	-3282.68924
PM7_Electronic_Energy_ev	-22554.08691
PM7_Dipole_Debye	4.34502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.248
PM7_LUMO_Energy_ev	-1.094
PM7_COSMO_Area_square_ang	301.85
PM7_COSMO_Volue_cubic_ang	332.53
PM7_Electron_Affinity_ev	1.094
PM7_Ionization_Energy_ev	9.248
PM7_Energy_Gap_ev	8.154
PM7_Global_Hardness_ev	4.077
PM7_Global_Softness_ev	0.2452783909737552
PM7_Chemical_Potential_ev	-5.171
PM7_Electronigativity_ev	5.171
PM7_Back_Donation_Energy_ev	-1.01925
PM7_Electrophilicity_ev	3.279279004169733
OPENEYE_Name	(~{Z})-7-chloro-~{N}-[(1~{R})-1,2-dimethylpropyl]-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-imine
SMILES	c1cc(cc2c1NC(=NC(C)C(C)C)NS2(=O)=O)Cl
Canonical_SMILES	CC([C@H](/N=C1/Nc2ccc(cc2S(=O)(=O)N1)Cl)C)C
InChI	1/C12H16ClN3O2S/c1-7(2)8(3)14-12-15-10-5-4-9(13)6-11(10)19(17,18)16-12/h4-8H,1-3H3,(H2,14,15,16)/f/h15-16H
InChI_3D	1S/C12H16ClN3O2S/c1-7(2)8(3)14-12-15-10-5-4-9(13)6-11(10)19(17,18)16-12/h4-8H,1-3H3,(H2,14,15,16)/t8-/m1/s1
AuxInfo	1/1/N:8,9,10,2,1,3,11,12,6,4,5,7,19,15,14,13,16,17,18/E:(1,2)(17,18)/F:m/E:m/CRV:19.6/rA:35cCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;;;s8s9;s10s11;s7;s4s7;w7s12;;;s5s13d16d17;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;6.5732,-.3779,0;4.8385,-1.3733,0;4.7105,.8591,0;5.7058,-.8756,0;5.2081,-.0082,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;2.6052,1.5109,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;6.3243,.0558,0;6.822,-.8116,0;7.0069,-.1291,0;5.0873,-1.807,0;4.5896,-.9396,0;4.4048,-1.6221,0;5.1441,1.108,0;4.4616,1.2928,0;4.2768,.6103,0;5.9547,-1.3093,0;5.6418,.2406,0;3.911,1.2524,0;2.6012,-1.0032,0;
Duplicates	CHEMBL108544_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108544_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108544_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108544_s0_t1.sdf