CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192739_t0 (2535164)

Formula C₁₅H₁₂F₃N₃O₃S

MW 371.34

InChIKey BOEKOXIXHXUEFL-NPVYFSBINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 25

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 4.42

logP 3.8905

PSA 88.17

MR 90.6454

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.91864

PM7_Total_Energy_ev -5022.17096

PM7_Electronic_Energy_ev -32023.70305

PM7_Dipole_Debye 8.42111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.536

PM7_LUMO_Energy_ev -0.843

PM7_COSMO_Area_square_ang 344.05

PM7_COSMO_Volue_cubic_ang 373.87

PM7_Electron_Affinity_ev 0.843

PM7_Ionization_Energy_ev 9.536

PM7_Energy_Gap_ev 8.693

PM7_Global_Hardness_ev 4.3465

PM7_Global_Softness_ev 0.2300701714022777

PM7_Chemical_Potential_ev -5.1895

PM7_Electronigativity_ev 5.1895

PM7_Back_Donation_Energy_ev -1.086625

PM7_Electrophilicity_ev 3.0979995686184285

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

SMILES c1ccc2c(c1)NC(=NS2(=O)=O)NCc3ccc(cc3)OC(F)(F)F

Canonical_SMILES FC(Oc1ccc(cc1)CNC1=NS(=O)(=O)c2c(N1)cccc2)(F)F

InChI 1/C15H12F3N3O3S/c16-15(17,18)24-11-7-5-10(6-8-11)9-19-14-20-12-3-1-2-4-13(12)25(22,23)21-14/h1-8H,9H2,(H2,19,20,21)/f/h19-20H

InChI_3D 1S/C15H12F3N3O3S/c16-15(17,18)24-11-7-5-10(6-8-11)9-19-14-20-12-3-1-2-4-13(12)25(22,23)21-14/h1-8H,9H2,(H2,19,20,21)

AuxInfo 1/1/N:1,2,5,8,3,4,6,7,14,9,11,10,12,13,15,22,23,24,18,17,16,19,20,21,25/E:(5,6)(7,8)(16,17,18)(22,23)/F:m/E:m/CRV:25.6/rA:37nCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;;s9;;d13;s10s13;s13s14;;;s11s15;s15;s15;s15;s12s16d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s17;s18;/rC:;0,1.0057,0;6.0753,1.4895,0;6.9388,-.0154,0;.868,-.4978,0;6.9471,1.9897,0;7.8106,.4849,0;.868,1.5138,0;6.0755,.4894,0;1.736,-.0012,0;7.8192,1.49,0;1.7374,1.0057,0;3.4761,-.0036,0;5.2081,-.0082,0;9.3398,3.3609,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;9.3371,2.3609,0;8.3398,3.3636,0;10.3398,3.3582,0;9.3425,4.3609,0;2.6052,1.5109,0;-.4327,-.2506,0;-.4338,1.2544,0;5.6426,1.74,0;6.9367,-.5154,0;.8677,-.9978,0;6.947,2.4897,0;8.2422,.2324,0;.8678,2.0138,0;5.457,-.4419,0;4.9593,.4254,0;2.6012,-1.0032,0;4.3394,-1.0059,0;

Duplicates CHEMBL5192739_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192739_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192739_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192739_t0.sdf

Formula	C₁₅H₁₂F₃N₃O₃S
MW	371.34
InChIKey	BOEKOXIXHXUEFL-NPVYFSBINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	25
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	4.42
logP	3.8905
PSA	88.17
MR	90.6454
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.91864
PM7_Total_Energy_ev	-5022.17096
PM7_Electronic_Energy_ev	-32023.70305
PM7_Dipole_Debye	8.42111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.536
PM7_LUMO_Energy_ev	-0.843
PM7_COSMO_Area_square_ang	344.05
PM7_COSMO_Volue_cubic_ang	373.87
PM7_Electron_Affinity_ev	0.843
PM7_Ionization_Energy_ev	9.536
PM7_Energy_Gap_ev	8.693
PM7_Global_Hardness_ev	4.3465
PM7_Global_Softness_ev	0.2300701714022777
PM7_Chemical_Potential_ev	-5.1895
PM7_Electronigativity_ev	5.1895
PM7_Back_Donation_Energy_ev	-1.086625
PM7_Electrophilicity_ev	3.0979995686184285
OPENEYE_Name	1,1-dioxo-~{N}-[[4-(trifluoromethoxy)phenyl]methyl]-4~{H}-1$l^{6},2,4-benzothiadiazin-3-amine
SMILES	c1ccc2c(c1)NC(=NS2(=O)=O)NCc3ccc(cc3)OC(F)(F)F
Canonical_SMILES	FC(Oc1ccc(cc1)CNC1=NS(=O)(=O)c2c(N1)cccc2)(F)F
InChI	1/C15H12F3N3O3S/c16-15(17,18)24-11-7-5-10(6-8-11)9-19-14-20-12-3-1-2-4-13(12)25(22,23)21-14/h1-8H,9H2,(H2,19,20,21)/f/h19-20H
InChI_3D	1S/C15H12F3N3O3S/c16-15(17,18)24-11-7-5-10(6-8-11)9-19-14-20-12-3-1-2-4-13(12)25(22,23)21-14/h1-8H,9H2,(H2,19,20,21)
AuxInfo	1/1/N:1,2,5,8,3,4,6,7,14,9,11,10,12,13,15,22,23,24,18,17,16,19,20,21,25/E:(5,6)(7,8)(16,17,18)(22,23)/F:m/E:m/CRV:25.6/rA:37nCCCCCCCCCCCCCCCNNNOOOFFFSHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;s2;s3d4;d5;s6d7;d8s10;;s9;;d13;s10s13;s13s14;;;s11s15;s15;s15;s15;s12s16d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s17;s18;/rC:;0,1.0057,0;6.0753,1.4895,0;6.9388,-.0154,0;.868,-.4978,0;6.9471,1.9897,0;7.8106,.4849,0;.868,1.5138,0;6.0755,.4894,0;1.736,-.0012,0;7.8192,1.49,0;1.7374,1.0057,0;3.4761,-.0036,0;5.2081,-.0082,0;9.3398,3.3609,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;9.3371,2.3609,0;8.3398,3.3636,0;10.3398,3.3582,0;9.3425,4.3609,0;2.6052,1.5109,0;-.4327,-.2506,0;-.4338,1.2544,0;5.6426,1.74,0;6.9367,-.5154,0;.8677,-.9978,0;6.947,2.4897,0;8.2422,.2324,0;.8678,2.0138,0;5.457,-.4419,0;4.9593,.4254,0;2.6012,-1.0032,0;4.3394,-1.0059,0;
Duplicates	CHEMBL5192739_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192739_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192739_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192739_t0.sdf