CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108544_s0_t0 (9143)

Formula C₁₂H₁₆ClN₃O₂S

MW 301.79

InChIKey YCORWOKIDPQHKY-VPQZEOPVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

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 3.62

logP 3.4896

PSA 78.94

MR 83.7134

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.46449

PM7_Total_Energy_ev -3282.72247

PM7_Electronic_Energy_ev -22534.32933

PM7_Dipole_Debye 10.20691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.515

PM7_LUMO_Energy_ev -0.884

PM7_COSMO_Area_square_ang 300.64

PM7_COSMO_Volue_cubic_ang 335.28

PM7_Electron_Affinity_ev 0.884

PM7_Ionization_Energy_ev 9.515

PM7_Energy_Gap_ev 8.631

PM7_Global_Hardness_ev 4.3155

PM7_Global_Softness_ev 0.23172285946008575

PM7_Chemical_Potential_ev -5.1995

PM7_Electronigativity_ev 5.1995

PM7_Back_Donation_Energy_ev -1.078875

PM7_Electrophilicity_ev 3.1322906094311205

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

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

Canonical_SMILES CC([C@H](NC1=NS(=O)(=O)c2c(N1)ccc(c2)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/h14-15H

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;d7;s4s7;s7s12;;;s5s13d16d17;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;/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;7.2217,-.7546,0;7.5914,.6104,0;5.359,.4824,0;6.724,.1127,0;5.8567,-.385,0;3.4774,1.0034,0;2.6026,-.5032,0;4.9893,-.8826,0;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;6.788,-1.0035,0;7.6554,-.5058,0;7.4705,-1.1883,0;7.8402,.1767,0;7.3425,1.0441,0;8.0251,.8592,0;4.9253,.2336,0;5.7927,.7312,0;5.1101,.9161,0;6.4752,.5464,0;6.1055,-.8186,0;2.6012,-1.0032,0;4.988,-1.3826,0;

Duplicates CHEMBL108544_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108544_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108544_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108544_s0_t0.sdf

Formula	C₁₂H₁₆ClN₃O₂S
MW	301.79
InChIKey	YCORWOKIDPQHKY-VPQZEOPVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
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	3.62
logP	3.4896
PSA	78.94
MR	83.7134
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.46449
PM7_Total_Energy_ev	-3282.72247
PM7_Electronic_Energy_ev	-22534.32933
PM7_Dipole_Debye	10.20691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.515
PM7_LUMO_Energy_ev	-0.884
PM7_COSMO_Area_square_ang	300.64
PM7_COSMO_Volue_cubic_ang	335.28
PM7_Electron_Affinity_ev	0.884
PM7_Ionization_Energy_ev	9.515
PM7_Energy_Gap_ev	8.631
PM7_Global_Hardness_ev	4.3155
PM7_Global_Softness_ev	0.23172285946008575
PM7_Chemical_Potential_ev	-5.1995
PM7_Electronigativity_ev	5.1995
PM7_Back_Donation_Energy_ev	-1.078875
PM7_Electrophilicity_ev	3.1322906094311205
OPENEYE_Name	7-chloro-~{N}-[(1~{R})-1,2-dimethylpropyl]-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-amine
SMILES	c1cc(cc2c1NC(=NS2(=O)=O)NC(C)C(C)C)Cl
Canonical_SMILES	CC([C@H](NC1=NS(=O)(=O)c2c(N1)ccc(c2)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/h14-15H
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;d7;s4s7;s7s12;;;s5s13d16d17;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s14;s15;/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;7.2217,-.7546,0;7.5914,.6104,0;5.359,.4824,0;6.724,.1127,0;5.8567,-.385,0;3.4774,1.0034,0;2.6026,-.5032,0;4.9893,-.8826,0;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;6.788,-1.0035,0;7.6554,-.5058,0;7.4705,-1.1883,0;7.8402,.1767,0;7.3425,1.0441,0;8.0251,.8592,0;4.9253,.2336,0;5.7927,.7312,0;5.1101,.9161,0;6.4752,.5464,0;6.1055,-.8186,0;2.6012,-1.0032,0;4.988,-1.3826,0;
Duplicates	CHEMBL108544_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108544_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108544_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108544_s0_t0.sdf