CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104146_m2 (4286)

Formula C₂₄H₁₅FNO₂S

MW 400.45

InChIKey YIHONJAYBRTBET-JKJNKARWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.05

logP 6.3202

PSA 75.49

MR 114.264

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.43051

PM7_Total_Energy_ev -4571.08176

PM7_Electronic_Energy_ev -35080.86451

PM7_Dipole_Debye 20.03903

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.433

PM7_LUMO_Energy_ev 1.458

PM7_COSMO_Area_square_ang 386.17

PM7_COSMO_Volue_cubic_ang 449.21

PM7_Electron_Affinity_ev -1.458

PM7_Ionization_Energy_ev 5.433

PM7_Energy_Gap_ev 6.891

PM7_Global_Hardness_ev 3.4455

PM7_Global_Softness_ev 0.2902336380786533

PM7_Chemical_Potential_ev -1.9875

PM7_Electronigativity_ev 1.9875

PM7_Back_Donation_Energy_ev -0.861375

PM7_Electrophilicity_ev 0.5732341097083152

OPENEYE_Name 9-fluoro-3-(o-tolyl)-5~{H}-isothiochromeno[4,3-b]quinoline-7-carboxylate

SMILES c1ccc(c(c1)c2ccc-3c(c2)CSc4c3nc5ccc(cc5c4C(=O)[O-])F)C

Canonical_SMILES Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2ccc(cc2CS1)c1ccccc1C

InChI 1/C24H16FNO2S/c1-13-4-2-3-5-17(13)14-6-8-18-15(10-14)12-29-23-21(24(27)28)19-11-16(25)7-9-20(19)26-22(18)23/h2-11H,12H2,1H3,(H,27,28)/p-1/fC24H15FNO2S/q-1

InChI_3D 1S/C24H16FNO2S/c1-13-4-2-3-5-17(13)14-6-8-18-15(10-14)12-29-23-21(24(27)28)19-11-16(25)7-9-20(19)26-22(18)23/h2-11H,12H2,1H3,(H,27,28)

AuxInfo 1/1/N:24,2,1,6,3,4,8,5,7,10,9,23,17,12,16,19,13,14,11,18,15,21,20,22,28,25,26,27,29/E:(27,28)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCCCNO-OFSHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d7;;;s9;s4d10;d3s12;s5;d11;s10d14;d6s13;s7s11;s8d9;s15;s14d20;s15;s16;s17;d18s21;s22;d22;s19;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s24;/rC:1.7472,1.9895,0;2.6116,1.4867,0;.8767,1.4973,0;-.874,.5136,0;-1.7588,.0143,0;2.6055,.4815,0;-5.2449,-.9818,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-.0106,-1.0132,0;-4.3785,-2.5002,0;;.8705,.4921,0;-1.7617,-.9968,0;-3.5117,-3.0056,0;-.8877,-1.5106,0;1.7349,-.0209,0;-4.3742,-1.4914,0;-6.1156,-2.5002,0;-2.6355,-2.5051,0;-2.6308,-1.4988,0;-3.5161,-4.0056,0;-.8964,-2.5132,0;1.7288,-1.0209,0;-3.5031,-.9878,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;-6.9809,-3.0014,0;-1.771,-3.0096,0;1.7503,2.4895,0;3.0458,1.7347,0;.4456,1.7506,0;-.8696,1.0136,0;-2.1902,.267,0;3.0377,.2301,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;.4201,-1.2671,0;-.4033,-2.4304,0;-.7291,-2.9844,0;2.2288,-1.0239,0;1.7257,-1.5209,0;1.2288,-1.0178,0;

Duplicates CHEMBL104146_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104146_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104146_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104146_m2.sdf

Formula	C₂₄H₁₅FNO₂S
MW	400.45
InChIKey	YIHONJAYBRTBET-JKJNKARWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.05
logP	6.3202
PSA	75.49
MR	114.264
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.43051
PM7_Total_Energy_ev	-4571.08176
PM7_Electronic_Energy_ev	-35080.86451
PM7_Dipole_Debye	20.03903
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.433
PM7_LUMO_Energy_ev	1.458
PM7_COSMO_Area_square_ang	386.17
PM7_COSMO_Volue_cubic_ang	449.21
PM7_Electron_Affinity_ev	-1.458
PM7_Ionization_Energy_ev	5.433
PM7_Energy_Gap_ev	6.891
PM7_Global_Hardness_ev	3.4455
PM7_Global_Softness_ev	0.2902336380786533
PM7_Chemical_Potential_ev	-1.9875
PM7_Electronigativity_ev	1.9875
PM7_Back_Donation_Energy_ev	-0.861375
PM7_Electrophilicity_ev	0.5732341097083152
OPENEYE_Name	9-fluoro-3-(o-tolyl)-5~{H}-isothiochromeno[4,3-b]quinoline-7-carboxylate
SMILES	c1ccc(c(c1)c2ccc-3c(c2)CSc4c3nc5ccc(cc5c4C(=O)[O-])F)C
Canonical_SMILES	Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2ccc(cc2CS1)c1ccccc1C
InChI	1/C24H16FNO2S/c1-13-4-2-3-5-17(13)14-6-8-18-15(10-14)12-29-23-21(24(27)28)19-11-16(25)7-9-20(19)26-22(18)23/h2-11H,12H2,1H3,(H,27,28)/p-1/fC24H15FNO2S/q-1
InChI_3D	1S/C24H16FNO2S/c1-13-4-2-3-5-17(13)14-6-8-18-15(10-14)12-29-23-21(24(27)28)19-11-16(25)7-9-20(19)26-22(18)23/h2-11H,12H2,1H3,(H,27,28)
AuxInfo	1/1/N:24,2,1,6,3,4,8,5,7,10,9,23,17,12,16,19,13,14,11,18,15,21,20,22,28,25,26,27,29/E:(27,28)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCCCCNO-OFSHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d7;;;s9;s4d10;d3s12;s5;d11;s10d14;d6s13;s7s11;s8d9;s15;s14d20;s15;s16;s17;d18s21;s22;d22;s19;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s24;/rC:1.7472,1.9895,0;2.6116,1.4867,0;.8767,1.4973,0;-.874,.5136,0;-1.7588,.0143,0;2.6055,.4815,0;-5.2449,-.9818,0;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-.0106,-1.0132,0;-4.3785,-2.5002,0;;.8705,.4921,0;-1.7617,-.9968,0;-3.5117,-3.0056,0;-.8877,-1.5106,0;1.7349,-.0209,0;-4.3742,-1.4914,0;-6.1156,-2.5002,0;-2.6355,-2.5051,0;-2.6308,-1.4988,0;-3.5161,-4.0056,0;-.8964,-2.5132,0;1.7288,-1.0209,0;-3.5031,-.9878,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;-6.9809,-3.0014,0;-1.771,-3.0096,0;1.7503,2.4895,0;3.0458,1.7347,0;.4456,1.7506,0;-.8696,1.0136,0;-2.1902,.267,0;3.0377,.2301,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;.4201,-1.2671,0;-.4033,-2.4304,0;-.7291,-2.9844,0;2.2288,-1.0239,0;1.7257,-1.5209,0;1.2288,-1.0178,0;
Duplicates	CHEMBL104146_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104146_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104146_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104146_m2.sdf