CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190054_t0 (2532223)

Formula C₁₆H₁₆FN₃O₃S

MW 349.38

InChIKey YFXKVCZCGGAZSY-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 3

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 3.09

logP 3.1821

PSA 88.17

MR 95.2194

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.95024

PM7_Total_Energy_ev -4266.96461

PM7_Electronic_Energy_ev -28850.17192

PM7_Dipole_Debye 9.79991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev -0.869

PM7_COSMO_Area_square_ang 351.88

PM7_COSMO_Volue_cubic_ang 379.35

PM7_Electron_Affinity_ev 0.869

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 8.309

PM7_Global_Hardness_ev 4.1545

PM7_Global_Softness_ev 0.2407028523288001

PM7_Chemical_Potential_ev -5.0235

PM7_Electronigativity_ev 5.0235

PM7_Back_Donation_Energy_ev -1.038625

PM7_Electrophilicity_ev 3.0371347033337344

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

SMILES c1cc(ccc1CCNC2=NS(=O)(=O)c3cc(ccc3N2)F)OC

Canonical_SMILES COc1ccc(cc1)CCNC1=NS(=O)(=O)c2c(N1)ccc(c2)F

InChI 1/C16H16FN3O3S/c1-23-13-5-2-11(3-6-13)8-9-18-16-19-14-7-4-12(17)10-15(14)24(21,22)20-16/h2-7,10H,8-9H2,1H3,(H2,18,19,20)/f/h18-19H

InChI_3D 1S/C16H16FN3O3S/c1-23-13-5-2-11(3-6-13)8-9-18-16-19-14-7-4-12(17)10-15(14)24(21,22)20-16/h2-7,10H,8-9H2,1H3,(H2,18,19,20)

AuxInfo 1/1/N:14,1,2,6,4,5,3,15,16,7,8,11,10,9,12,13,23,19,18,17,20,21,22,24/E:(2,3)(5,6)(21,22)/F:m/E:m/CRV:24.6/rA:40nCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;;;s8;s15;d13;s9s13;s13s16;;;s10s14;s11;s12s17d20d21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s18;s19;/rC:3.4639,-4.0011,0;5.1989,-4.0057,0;.868,-.4978,0;3.4612,-5.0063,0;5.1962,-5.0109,0;;.868,1.5138,0;4.3328,-3.5059,0;1.736,-.0012,0;4.3274,-5.5163,0;0,1.0057,0;1.7374,1.0057,0;3.4761,-.0036,0;5.1894,-7.0186,0;4.3354,-2.5059,0;4.3381,-1.5059,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;4.3247,-6.5163,0;-.8675,1.5031,0;2.6052,1.5109,0;3.032,-3.7493,0;5.6322,-3.7563,0;.8677,-.9978,0;3.0268,-5.2538,0;5.6293,-5.2608,0;-.4327,-.2506,0;.8678,2.0138,0;5.4406,-6.5863,0;4.9382,-7.4509,0;5.6217,-7.2698,0;4.8354,-2.5072,0;3.8354,-2.5046,0;4.8381,-1.5072,0;3.8381,-1.5046,0;2.6012,-1.0032,0;4.7745,-.2571,0;

Duplicates CHEMBL5190054_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190054_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190054_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190054_t0.sdf

Formula	C₁₆H₁₆FN₃O₃S
MW	349.38
InChIKey	YFXKVCZCGGAZSY-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	3
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	3.09
logP	3.1821
PSA	88.17
MR	95.2194
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.95024
PM7_Total_Energy_ev	-4266.96461
PM7_Electronic_Energy_ev	-28850.17192
PM7_Dipole_Debye	9.79991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	-0.869
PM7_COSMO_Area_square_ang	351.88
PM7_COSMO_Volue_cubic_ang	379.35
PM7_Electron_Affinity_ev	0.869
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	8.309
PM7_Global_Hardness_ev	4.1545
PM7_Global_Softness_ev	0.2407028523288001
PM7_Chemical_Potential_ev	-5.0235
PM7_Electronigativity_ev	5.0235
PM7_Back_Donation_Energy_ev	-1.038625
PM7_Electrophilicity_ev	3.0371347033337344
OPENEYE_Name	7-fluoro-~{N}-[2-(4-methoxyphenyl)ethyl]-1,1-dioxo-4~{H}-1$l^{6},2,4-benzothiadiazin-3-amine
SMILES	c1cc(ccc1CCNC2=NS(=O)(=O)c3cc(ccc3N2)F)OC
Canonical_SMILES	COc1ccc(cc1)CCNC1=NS(=O)(=O)c2c(N1)ccc(c2)F
InChI	1/C16H16FN3O3S/c1-23-13-5-2-11(3-6-13)8-9-18-16-19-14-7-4-12(17)10-15(14)24(21,22)20-16/h2-7,10H,8-9H2,1H3,(H2,18,19,20)/f/h18-19H
InChI_3D	1S/C16H16FN3O3S/c1-23-13-5-2-11(3-6-13)8-9-18-16-19-14-7-4-12(17)10-15(14)24(21,22)20-16/h2-7,10H,8-9H2,1H3,(H2,18,19,20)
AuxInfo	1/1/N:14,1,2,6,4,5,3,15,16,7,8,11,10,9,12,13,23,19,18,17,20,21,22,24/E:(2,3)(5,6)(21,22)/F:m/E:m/CRV:24.6/rA:40nCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s4d5;s6d7;s7d9;;;s8;s15;d13;s9s13;s13s16;;;s10s14;s11;s12s17d20d21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s18;s19;/rC:3.4639,-4.0011,0;5.1989,-4.0057,0;.868,-.4978,0;3.4612,-5.0063,0;5.1962,-5.0109,0;;.868,1.5138,0;4.3328,-3.5059,0;1.736,-.0012,0;4.3274,-5.5163,0;0,1.0057,0;1.7374,1.0057,0;3.4761,-.0036,0;5.1894,-7.0186,0;4.3354,-2.5059,0;4.3381,-1.5059,0;3.4774,1.0034,0;2.6026,-.5032,0;4.3408,-.5059,0;1.9614,2.2761,0;3.2488,2.2763,0;4.3247,-6.5163,0;-.8675,1.5031,0;2.6052,1.5109,0;3.032,-3.7493,0;5.6322,-3.7563,0;.8677,-.9978,0;3.0268,-5.2538,0;5.6293,-5.2608,0;-.4327,-.2506,0;.8678,2.0138,0;5.4406,-6.5863,0;4.9382,-7.4509,0;5.6217,-7.2698,0;4.8354,-2.5072,0;3.8354,-2.5046,0;4.8381,-1.5072,0;3.8381,-1.5046,0;2.6012,-1.0032,0;4.7745,-.2571,0;
Duplicates	CHEMBL5190054_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190054_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190054_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190054_t0.sdf