CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195240_t0 (2537931)

Formula C₁₅H₁₄ClN₃O₂S

MW 335.81

InChIKey NOBLCGAPFGTKQM-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

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 3.93

logP 3.9537

PSA 78.94

MR 93.9384

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.06377

PM7_Total_Energy_ev -3623.54013

PM7_Electronic_Energy_ev -25328.99666

PM7_Dipole_Debye 10.59317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.507

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 329.33

PM7_COSMO_Volue_cubic_ang 362.62

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 9.507

PM7_Energy_Gap_ev 8.624

PM7_Global_Hardness_ev 4.312

PM7_Global_Softness_ev 0.23191094619666047

PM7_Chemical_Potential_ev -5.195

PM7_Electronigativity_ev 5.195

PM7_Back_Donation_Energy_ev -1.078

PM7_Electrophilicity_ev 3.129409206864564

OPENEYE_Name 7-chloro-~{N}-(o-tolylmethyl)-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-amine

SMILES c1ccc(c(c1)C)CNC2=NS(=O)(=O)c3cc(ccc3N2)Cl

Canonical_SMILES Clc1ccc2c(c1)S(=O)(=O)N=C(N2)NCc1ccccc1C

InChI 1/C15H14ClN3O2S/c1-10-4-2-3-5-11(10)9-17-15-18-13-7-6-12(16)8-14(13)22(20,21)19-15/h2-8H,9H2,1H3,(H2,17,18,19)/f/h17-18H

InChI_3D 1S/C15H14ClN3O2S/c1-10-4-2-3-5-11(10)9-17-15-18-13-7-6-12(16)8-14(13)22(20,21)19-15/h2-8H,9H2,1H3,(H2,17,18,19)

AuxInfo 1/1/N:14,1,2,3,4,6,5,7,15,8,9,12,10,11,13,22,18,17,16,19,20,21/E:(20,21)/F:m/E:m/CRV:22.6/rA:36nCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;;s8;s9;d13;s10s13;s13s15;;;s11s16d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s17;s18;/rC:7.8192,1.49,0;7.8195,.49,0;6.956,1.9948,0;6.9476,-.0103,0;.868,-.4978,0;;.868,1.5138,0;6.0841,1.4946,0;6.0755,.4895,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;5.2209,1.9994,0;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;8.2529,1.7388,0;8.2522,.2394,0;6.9581,2.4948,0;6.9477,-.5103,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;4.9685,1.5678,0;5.4734,2.431,0;4.7893,2.2519,0;5.457,-.4419,0;4.9593,.4254,0;2.6012,-1.0032,0;4.3394,-1.0059,0;

Duplicates CHEMBL5195240_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195240_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195240_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195240_t0.sdf

Formula	C₁₅H₁₄ClN₃O₂S
MW	335.81
InChIKey	NOBLCGAPFGTKQM-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
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	3.93
logP	3.9537
PSA	78.94
MR	93.9384
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.06377
PM7_Total_Energy_ev	-3623.54013
PM7_Electronic_Energy_ev	-25328.99666
PM7_Dipole_Debye	10.59317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.507
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	329.33
PM7_COSMO_Volue_cubic_ang	362.62
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	9.507
PM7_Energy_Gap_ev	8.624
PM7_Global_Hardness_ev	4.312
PM7_Global_Softness_ev	0.23191094619666047
PM7_Chemical_Potential_ev	-5.195
PM7_Electronigativity_ev	5.195
PM7_Back_Donation_Energy_ev	-1.078
PM7_Electrophilicity_ev	3.129409206864564
OPENEYE_Name	7-chloro-~{N}-(o-tolylmethyl)-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-amine
SMILES	c1ccc(c(c1)C)CNC2=NS(=O)(=O)c3cc(ccc3N2)Cl
Canonical_SMILES	Clc1ccc2c(c1)S(=O)(=O)N=C(N2)NCc1ccccc1C
InChI	1/C15H14ClN3O2S/c1-10-4-2-3-5-11(10)9-17-15-18-13-7-6-12(16)8-14(13)22(20,21)19-15/h2-8H,9H2,1H3,(H2,17,18,19)/f/h17-18H
InChI_3D	1S/C15H14ClN3O2S/c1-10-4-2-3-5-11(10)9-17-15-18-13-7-6-12(16)8-14(13)22(20,21)19-15/h2-8H,9H2,1H3,(H2,17,18,19)
AuxInfo	1/1/N:14,1,2,3,4,6,5,7,15,8,9,12,10,11,13,22,18,17,16,19,20,21/E:(20,21)/F:m/E:m/CRV:22.6/rA:36nCCCCCCCCCCCCCCCNNNOOSClHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;;s8;s9;d13;s10s13;s13s15;;;s11s16d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s17;s18;/rC:7.8192,1.49,0;7.8195,.49,0;6.956,1.9948,0;6.9476,-.0103,0;.868,-.4978,0;;.868,1.5138,0;6.0841,1.4946,0;6.0755,.4895,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;5.2209,1.9994,0;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;8.2529,1.7388,0;8.2522,.2394,0;6.9581,2.4948,0;6.9477,-.5103,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;4.9685,1.5678,0;5.4734,2.431,0;4.7893,2.2519,0;5.457,-.4419,0;4.9593,.4254,0;2.6012,-1.0032,0;4.3394,-1.0059,0;
Duplicates	CHEMBL5195240_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195240_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195240_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195240_t0.sdf