CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192833_t0 (2535277)

Formula C₁₅H₁₄ClN₃O₃S

MW 351.81

InChIKey MCBMOYJISQNSHB-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.6539

PSA 88.17

MR 95.4644

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.50844

PM7_Total_Energy_ev -3918.3375

PM7_Electronic_Energy_ev -27018.79738

PM7_Dipole_Debye 12.16032

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.487

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 343.78

PM7_COSMO_Volue_cubic_ang 372.93

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 9.487

PM7_Energy_Gap_ev 8.625

PM7_Global_Hardness_ev 4.3125

PM7_Global_Softness_ev 0.2318840579710145

PM7_Chemical_Potential_ev -5.1745

PM7_Electronigativity_ev 5.1745

PM7_Back_Donation_Energy_ev -1.078125

PM7_Electrophilicity_ev 3.1044000289855074

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

SMILES c1cc(cc(c1)OC)CNC2=NS(=O)(=O)c3cc(ccc3N2)Cl

Canonical_SMILES COc1cccc(c1)CNC1=NS(=O)(=O)c2c(N1)ccc(c2)Cl

InChI 1/C15H14ClN3O3S/c1-22-12-4-2-3-10(7-12)9-17-15-18-13-6-5-11(16)8-14(13)23(20,21)19-15/h2-8H,9H2,1H3,(H2,17,18,19)/f/h17-18H

InChI_3D 1S/C15H14ClN3O3S/c1-22-12-4-2-3-10(7-12)9-17-15-18-13-6-5-11(16)8-14(13)23(20,21)19-15/h2-8H,9H2,1H3,(H2,17,18,19)

AuxInfo 1/1/N:14,1,2,4,5,3,6,7,15,8,12,10,9,11,13,23,18,17,16,19,20,21,22/E:(20,21)/F:m/E:m/CRV:23.6/rA:37nCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;d4s6;s7d9;s5d7;;;s8;d13;s9s13;s13s15;;;s10s14;s11s16d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s17;s18;/rC:6.9448,1.9909,0;6.0796,1.4895,0;.868,-.4978,0;7.8148,1.4873,0;;6.9454,-.0142,0;.868,1.5138,0;6.0755,.4895,0;1.736,-.0012,0;7.8195,.4821,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;8.6836,-1.0189,0;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;8.6849,-.0189,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9447,2.4909,0;5.6469,1.74,0;.8677,-.9978,0;8.2473,1.738,0;-.4327,-.2506,0;6.9433,-.5142,0;.8678,2.0138,0;8.1836,-1.0183,0;9.1836,-1.0195,0;8.683,-1.5189,0;5.457,-.4419,0;4.9593,.4254,0;2.6012,-1.0032,0;4.3394,-1.0059,0;

Duplicates CHEMBL5192833_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192833_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192833_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192833_t0.sdf

Formula	C₁₅H₁₄ClN₃O₃S
MW	351.81
InChIKey	MCBMOYJISQNSHB-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.6539
PSA	88.17
MR	95.4644
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.50844
PM7_Total_Energy_ev	-3918.3375
PM7_Electronic_Energy_ev	-27018.79738
PM7_Dipole_Debye	12.16032
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.487
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	343.78
PM7_COSMO_Volue_cubic_ang	372.93
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	9.487
PM7_Energy_Gap_ev	8.625
PM7_Global_Hardness_ev	4.3125
PM7_Global_Softness_ev	0.2318840579710145
PM7_Chemical_Potential_ev	-5.1745
PM7_Electronigativity_ev	5.1745
PM7_Back_Donation_Energy_ev	-1.078125
PM7_Electrophilicity_ev	3.1044000289855074
OPENEYE_Name	7-chloro-~{N}-[(3-methoxyphenyl)methyl]-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-amine
SMILES	c1cc(cc(c1)OC)CNC2=NS(=O)(=O)c3cc(ccc3N2)Cl
Canonical_SMILES	COc1cccc(c1)CNC1=NS(=O)(=O)c2c(N1)ccc(c2)Cl
InChI	1/C15H14ClN3O3S/c1-22-12-4-2-3-10(7-12)9-17-15-18-13-6-5-11(16)8-14(13)23(20,21)19-15/h2-8H,9H2,1H3,(H2,17,18,19)/f/h17-18H
InChI_3D	1S/C15H14ClN3O3S/c1-22-12-4-2-3-10(7-12)9-17-15-18-13-6-5-11(16)8-14(13)23(20,21)19-15/h2-8H,9H2,1H3,(H2,17,18,19)
AuxInfo	1/1/N:14,1,2,4,5,3,6,7,15,8,12,10,9,11,13,23,18,17,16,19,20,21,22/E:(20,21)/F:m/E:m/CRV:23.6/rA:37nCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3;d4s6;s7d9;s5d7;;;s8;d13;s9s13;s13s15;;;s10s14;s11s16d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s17;s18;/rC:6.9448,1.9909,0;6.0796,1.4895,0;.868,-.4978,0;7.8148,1.4873,0;;6.9454,-.0142,0;.868,1.5138,0;6.0755,.4895,0;1.736,-.0012,0;7.8195,.4821,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;8.6836,-1.0189,0;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;8.6849,-.0189,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9447,2.4909,0;5.6469,1.74,0;.8677,-.9978,0;8.2473,1.738,0;-.4327,-.2506,0;6.9433,-.5142,0;.8678,2.0138,0;8.1836,-1.0183,0;9.1836,-1.0195,0;8.683,-1.5189,0;5.457,-.4419,0;4.9593,.4254,0;2.6012,-1.0032,0;4.3394,-1.0059,0;
Duplicates	CHEMBL5192833_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192833_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192833_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192833_t0.sdf