CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199718 (2542708)

Formula C₁₆H₁₆FN₃O₃S

MW 349.38

InChIKey REKIODKOQCJODO-CMLSCEPHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 4.3196

PSA 96.01

MR 89.9764

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.5587

PM7_Total_Energy_ev -4267.24999

PM7_Electronic_Energy_ev -28489.75258

PM7_Dipole_Debye 7.63247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev -0.834

PM7_COSMO_Area_square_ang 359.83

PM7_COSMO_Volue_cubic_ang 389.9

PM7_Electron_Affinity_ev 0.834

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 8.538

PM7_Global_Hardness_ev 4.269

PM7_Global_Softness_ev 0.23424689622862496

PM7_Chemical_Potential_ev -5.103

PM7_Electronigativity_ev 5.103

PM7_Back_Donation_Energy_ev -1.06725

PM7_Electrophilicity_ev 3.049965917076599

OPENEYE_Name 1-[(~{Z})-1-(4-fluorophenyl)ethylideneamino]-3-(4-methylsulfonylphenyl)urea

SMILES c1cc(ccc1C(=NNC(=O)Nc2ccc(cc2)S(=O)(=O)C)C)F

Canonical_SMILES O=C(Nc1ccc(cc1)S(=O)(=O)C)N/N=C(c1ccc(cc1)F)/C

InChI 1/C16H16FN3O3S/c1-11(12-3-5-13(17)6-4-12)19-20-16(21)18-14-7-9-15(10-8-14)24(2,22)23/h3-10H,1-2H3,(H2,18,20,21)/f/h18,20H

InChI_3D 1S/C16H16FN3O3S/c1-11(12-3-5-13(17)6-4-12)19-20-16(21)18-14-7-9-15(10-8-14)24(2,22)23/h3-10H,1-2H3,(H2,18,20,21)/b19-11-

AuxInfo 1/1/N:15,16,1,2,5,6,3,4,7,8,13,9,11,10,12,14,23,18,17,19,20,21,22,24/E:(3,4)(5,6)(7,8)(9,10)(22,23)/F:m/E:m/CRV:24.6/rA:40nCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s13;;w13;s10s14;s14s17;d14;;;s11;s12s16d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5952,-5.5,0;-3.4627,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4657,-6.0026,0;-4.3332,-4.5001,0;;-2.5981,-4.5,0;0,2.0104,0;-4.3391,-5.5052,0;0,-1,0;-1.7321,-3,0;.866,-1.5,0;-6.0712,-6.5052,0;-.866,-1.5,0;-1.7321,-4,0;-.866,-2.5,0;-2.5981,-2.5,0;-4.7052,-6.8712,0;-5.7052,-5.1392,0;0,3.0104,0;-5.2052,-6.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1618,-5.7494,0;-3.4619,-3.4975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4642,-6.5026,0;-4.7655,-4.2488,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-5.8212,-6.9382,0;-6.3212,-6.0722,0;-6.5042,-6.7552,0;-1.299,-4.25,0;-.433,-2.75,0;

Duplicates CHEMBL5199718

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199718.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199718.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199718.sdf

Formula	C₁₆H₁₆FN₃O₃S
MW	349.38
InChIKey	REKIODKOQCJODO-CMLSCEPHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	4.3196
PSA	96.01
MR	89.9764
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.5587
PM7_Total_Energy_ev	-4267.24999
PM7_Electronic_Energy_ev	-28489.75258
PM7_Dipole_Debye	7.63247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	-0.834
PM7_COSMO_Area_square_ang	359.83
PM7_COSMO_Volue_cubic_ang	389.9
PM7_Electron_Affinity_ev	0.834
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	8.538
PM7_Global_Hardness_ev	4.269
PM7_Global_Softness_ev	0.23424689622862496
PM7_Chemical_Potential_ev	-5.103
PM7_Electronigativity_ev	5.103
PM7_Back_Donation_Energy_ev	-1.06725
PM7_Electrophilicity_ev	3.049965917076599
OPENEYE_Name	1-[(~{Z})-1-(4-fluorophenyl)ethylideneamino]-3-(4-methylsulfonylphenyl)urea
SMILES	c1cc(ccc1C(=NNC(=O)Nc2ccc(cc2)S(=O)(=O)C)C)F
Canonical_SMILES	O=C(Nc1ccc(cc1)S(=O)(=O)C)N/N=C(c1ccc(cc1)F)/C
InChI	1/C16H16FN3O3S/c1-11(12-3-5-13(17)6-4-12)19-20-16(21)18-14-7-9-15(10-8-14)24(2,22)23/h3-10H,1-2H3,(H2,18,20,21)/f/h18,20H
InChI_3D	1S/C16H16FN3O3S/c1-11(12-3-5-13(17)6-4-12)19-20-16(21)18-14-7-9-15(10-8-14)24(2,22)23/h3-10H,1-2H3,(H2,18,20,21)/b19-11-
AuxInfo	1/1/N:15,16,1,2,5,6,3,4,7,8,13,9,11,10,12,14,23,18,17,19,20,21,22,24/E:(3,4)(5,6)(7,8)(9,10)(22,23)/F:m/E:m/CRV:24.6/rA:40nCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;s9;;s13;;w13;s10s14;s14s17;d14;;;s11;s12s16d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-2.5952,-5.5,0;-3.4627,-3.9975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.4657,-6.0026,0;-4.3332,-4.5001,0;;-2.5981,-4.5,0;0,2.0104,0;-4.3391,-5.5052,0;0,-1,0;-1.7321,-3,0;.866,-1.5,0;-6.0712,-6.5052,0;-.866,-1.5,0;-1.7321,-4,0;-.866,-2.5,0;-2.5981,-2.5,0;-4.7052,-6.8712,0;-5.7052,-5.1392,0;0,3.0104,0;-5.2052,-6.0052,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1618,-5.7494,0;-3.4619,-3.4975,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.4642,-6.5026,0;-4.7655,-4.2488,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;-5.8212,-6.9382,0;-6.3212,-6.0722,0;-6.5042,-6.7552,0;-1.299,-4.25,0;-.433,-2.75,0;
Duplicates	CHEMBL5199718
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199718.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199718.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199718.sdf