CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192833_t1 (2535278)

Formula C₁₅H₁₄ClN₃O₃S

MW 351.81

InChIKey MCBMOYJISQNSHB-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 4.1562

PSA 88.17

MR 96.0534

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.67991

PM7_Total_Energy_ev -3918.30567

PM7_Electronic_Energy_ev -26957.69352

PM7_Dipole_Debye 4.90811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.037

PM7_LUMO_Energy_ev -1.133

PM7_COSMO_Area_square_ang 344.47

PM7_COSMO_Volue_cubic_ang 373

PM7_Electron_Affinity_ev 1.133

PM7_Ionization_Energy_ev 9.037

PM7_Energy_Gap_ev 7.904

PM7_Global_Hardness_ev 3.952

PM7_Global_Softness_ev 0.25303643724696356

PM7_Chemical_Potential_ev -5.085

PM7_Electronigativity_ev 5.085

PM7_Back_Donation_Energy_ev -0.988

PM7_Electrophilicity_ev 3.271410045546559

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

SMILES c1cc(cc(c1)OC)CN=C2NS(=O)(=O)c3cc(ccc3N2)Cl

Canonical_SMILES COc1cccc(c1)C/N=C1/Nc2ccc(cc2S(=O)(=O)N1)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/h18-19H

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;s13;s9s13;w13s15;;;s10s14;s11s16d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s17;/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;3.911,1.2524,0;2.6012,-1.0032,0;

Duplicates CHEMBL5192833_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192833_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192833_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192833_t1.sdf

Formula	C₁₅H₁₄ClN₃O₃S
MW	351.81
InChIKey	MCBMOYJISQNSHB-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	4.1562
PSA	88.17
MR	96.0534
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.67991
PM7_Total_Energy_ev	-3918.30567
PM7_Electronic_Energy_ev	-26957.69352
PM7_Dipole_Debye	4.90811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.037
PM7_LUMO_Energy_ev	-1.133
PM7_COSMO_Area_square_ang	344.47
PM7_COSMO_Volue_cubic_ang	373
PM7_Electron_Affinity_ev	1.133
PM7_Ionization_Energy_ev	9.037
PM7_Energy_Gap_ev	7.904
PM7_Global_Hardness_ev	3.952
PM7_Global_Softness_ev	0.25303643724696356
PM7_Chemical_Potential_ev	-5.085
PM7_Electronigativity_ev	5.085
PM7_Back_Donation_Energy_ev	-0.988
PM7_Electrophilicity_ev	3.271410045546559
OPENEYE_Name	(~{Z})-7-chloro-~{N}-[(3-methoxyphenyl)methyl]-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-imine
SMILES	c1cc(cc(c1)OC)CN=C2NS(=O)(=O)c3cc(ccc3N2)Cl
Canonical_SMILES	COc1cccc(c1)C/N=C1/Nc2ccc(cc2S(=O)(=O)N1)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/h18-19H
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;s13;s9s13;w13s15;;;s10s14;s11s16d19d20;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s17;/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;3.911,1.2524,0;2.6012,-1.0032,0;
Duplicates	CHEMBL5192833_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192833_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192833_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192833_t1.sdf