CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111940_t1 (13050)

Formula C₉H₁₀ClN₃O₂S

MW 259.71

InChIKey GCXICORUZNKZTE-BAINRFMONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 3

Chiral_Centers 0

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 1.07

logP 2.9673

PSA 78.94

MR 69.8814

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.1242

PM7_Total_Energy_ev -2832.79259

PM7_Electronic_Energy_ev -16931.75717

PM7_Dipole_Debye 4.07265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.289

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 252.83

PM7_COSMO_Volue_cubic_ang 264.61

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 9.289

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -5.2065

PM7_Electronigativity_ev 5.2065

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 3.3199806797305573

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

SMILES c1cc(cc2c1NC(=NCC)NS2(=O)=O)Cl

Canonical_SMILES CC/N=C1/Nc2ccc(cc2S(=O)(=O)N1)Cl

InChI 1/C9H10ClN3O2S/c1-2-11-9-12-7-4-3-6(10)5-8(7)16(14,15)13-9/h3-5H,2H2,1H3,(H2,11,12,13)/f/h12-13H

InChI_3D 1S/C9H10ClN3O2S/c1-2-11-9-12-7-4-3-6(10)5-8(7)16(14,15)13-9/h3-5H,2H2,1H3,(H2,11,12,13)

AuxInfo 1/1/N:8,9,2,1,3,6,4,5,7,16,12,11,10,13,14,15/E:(14,15)/F:m/E:m/CRV:16.6/rA:26nCCCCCCCCCNNNOOSClHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s7;s4s7;w7s9;;;s5s10d13d14;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;s11;/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;6.0755,.4895,0;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;5.8267,.9231,0;6.5092,.7383,0;4.9593,.4254,0;5.457,-.4419,0;3.911,1.2524,0;2.6012,-1.0032,0;

Duplicates CHEMBL111940_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111940_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111940_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111940_t1.sdf

Formula	C₉H₁₀ClN₃O₂S
MW	259.71
InChIKey	GCXICORUZNKZTE-BAINRFMONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	3
Chiral_Centers	0
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	1.07
logP	2.9673
PSA	78.94
MR	69.8814
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.1242
PM7_Total_Energy_ev	-2832.79259
PM7_Electronic_Energy_ev	-16931.75717
PM7_Dipole_Debye	4.07265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.289
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	252.83
PM7_COSMO_Volue_cubic_ang	264.61
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	9.289
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-5.2065
PM7_Electronigativity_ev	5.2065
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	3.3199806797305573
OPENEYE_Name	(~{Z})-7-chloro-~{N}-ethyl-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-imine
SMILES	c1cc(cc2c1NC(=NCC)NS2(=O)=O)Cl
Canonical_SMILES	CC/N=C1/Nc2ccc(cc2S(=O)(=O)N1)Cl
InChI	1/C9H10ClN3O2S/c1-2-11-9-12-7-4-3-6(10)5-8(7)16(14,15)13-9/h3-5H,2H2,1H3,(H2,11,12,13)/f/h12-13H
InChI_3D	1S/C9H10ClN3O2S/c1-2-11-9-12-7-4-3-6(10)5-8(7)16(14,15)13-9/h3-5H,2H2,1H3,(H2,11,12,13)
AuxInfo	1/1/N:8,9,2,1,3,6,4,5,7,16,12,11,10,13,14,15/E:(14,15)/F:m/E:m/CRV:16.6/rA:26nCCCCCCCCCNNNOOSClHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;;s8;s7;s4s7;w7s9;;;s5s10d13d14;s6;s1;s2;s3;s8;s8;s8;s9;s9;s10;s11;/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;6.0755,.4895,0;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;5.8267,.9231,0;6.5092,.7383,0;4.9593,.4254,0;5.457,-.4419,0;3.911,1.2524,0;2.6012,-1.0032,0;
Duplicates	CHEMBL111940_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111940_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111940_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111940_t1.sdf