CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104302_m2 (4451)

Formula C₂₃H₁₃FNO₂S

MW 386.42

InChIKey RKOFYFWJLAYACK-CODMIZCRNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 46

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 5.75

logP 6.0118

PSA 75.49

MR 109.298

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -65.718

PM7_Total_Energy_ev -4421.12502

PM7_Electronic_Energy_ev -32759.53133

PM7_Dipole_Debye 18.45807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.626

PM7_LUMO_Energy_ev 1.242

PM7_COSMO_Area_square_ang 370.85

PM7_COSMO_Volue_cubic_ang 423.23

PM7_Electron_Affinity_ev -1.242

PM7_Ionization_Energy_ev 5.626

PM7_Energy_Gap_ev 6.868

PM7_Global_Hardness_ev 3.434

PM7_Global_Softness_ev 0.29120559114735

PM7_Chemical_Potential_ev -2.192

PM7_Electronigativity_ev 2.192

PM7_Back_Donation_Energy_ev -0.8585

PM7_Electrophilicity_ev 0.6996016307513104

OPENEYE_Name 9-fluoro-3-phenyl-6~{H}-thiochromeno[4,3-b]quinoline-7-carboxylate

SMILES c1ccc(cc1)c2ccc-3c(c2)SCc4c3nc5ccc(cc5c4C(=O)[O-])F

Canonical_SMILES Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2ccc(cc2SC1)c1ccccc1

InChI 1/C23H14FNO2S/c24-15-7-9-19-17(11-15)21(23(26)27)18-12-28-20-10-14(13-4-2-1-3-5-13)6-8-16(20)22(18)25-19/h1-11H,12H2,(H,26,27)/p-1/fC23H13FNO2S/q-1

InChI_3D 1S/C23H14FNO2S/c24-15-7-9-19-17(11-15)21(23(26)27)18-12-28-20-10-14(13-4-2-1-3-5-13)6-8-16(20)22(18)25-19/h1-11H,12H2,(H,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,9,7,8,11,10,23,13,14,19,15,12,17,18,20,16,21,22,27,24,25,26,28/E:(2,3)(4,5)(26,27)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCCCCNO-OFSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d8;;;s10;d4s5;s6d11s13;s7;d12;s16;s8s12;s9d10;s11d15;s15d17;s16;s17;d18s21;s22;d22;s19;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;/rC:2.6206,1.4815,0;2.6145,.4815,0;1.7606,1.9918,0;1.7394,-.0132,0;.8856,1.4972,0;-.874,.5136,0;-1.7588,.0143,0;-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;-2.6355,-2.5051,0;-4.3742,-1.4914,0;-6.1156,-2.5002,0;-.8877,-1.5106,0;-2.6308,-1.4988,0;-3.5161,-4.0056,0;-1.771,-3.0096,0;-3.5031,-.9878,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;-6.9809,-3.0014,0;-.8964,-2.5132,0;3.0559,1.7275,0;3.0456,.2282,0;1.7659,2.4918,0;1.7363,-.5132,0;.4556,1.7523,0;-.8696,1.0136,0;-2.1902,.267,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;.4201,-1.2671,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;

Duplicates CHEMBL104302_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104302_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104302_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104302_m2.sdf

Formula	C₂₃H₁₃FNO₂S
MW	386.42
InChIKey	RKOFYFWJLAYACK-CODMIZCRNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	46
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	5.75
logP	6.0118
PSA	75.49
MR	109.298
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-65.718
PM7_Total_Energy_ev	-4421.12502
PM7_Electronic_Energy_ev	-32759.53133
PM7_Dipole_Debye	18.45807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.626
PM7_LUMO_Energy_ev	1.242
PM7_COSMO_Area_square_ang	370.85
PM7_COSMO_Volue_cubic_ang	423.23
PM7_Electron_Affinity_ev	-1.242
PM7_Ionization_Energy_ev	5.626
PM7_Energy_Gap_ev	6.868
PM7_Global_Hardness_ev	3.434
PM7_Global_Softness_ev	0.29120559114735
PM7_Chemical_Potential_ev	-2.192
PM7_Electronigativity_ev	2.192
PM7_Back_Donation_Energy_ev	-0.8585
PM7_Electrophilicity_ev	0.6996016307513104
OPENEYE_Name	9-fluoro-3-phenyl-6~{H}-thiochromeno[4,3-b]quinoline-7-carboxylate
SMILES	c1ccc(cc1)c2ccc-3c(c2)SCc4c3nc5ccc(cc5c4C(=O)[O-])F
Canonical_SMILES	Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2ccc(cc2SC1)c1ccccc1
InChI	1/C23H14FNO2S/c24-15-7-9-19-17(11-15)21(23(26)27)18-12-28-20-10-14(13-4-2-1-3-5-13)6-8-16(20)22(18)25-19/h1-11H,12H2,(H,26,27)/p-1/fC23H13FNO2S/q-1
InChI_3D	1S/C23H14FNO2S/c24-15-7-9-19-17(11-15)21(23(26)27)18-12-28-20-10-14(13-4-2-1-3-5-13)6-8-16(20)22(18)25-19/h1-11H,12H2,(H,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,9,7,8,11,10,23,13,14,19,15,12,17,18,20,16,21,22,27,24,25,26,28/E:(2,3)(4,5)(26,27)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCCCCCNO-OFSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d8;;;s10;d4s5;s6d11s13;s7;d12;s16;s8s12;s9d10;s11d15;s15d17;s16;s17;d18s21;s22;d22;s19;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;/rC:2.6206,1.4815,0;2.6145,.4815,0;1.7606,1.9918,0;1.7394,-.0132,0;.8856,1.4972,0;-.874,.5136,0;-1.7588,.0143,0;-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;-2.6355,-2.5051,0;-4.3742,-1.4914,0;-6.1156,-2.5002,0;-.8877,-1.5106,0;-2.6308,-1.4988,0;-3.5161,-4.0056,0;-1.771,-3.0096,0;-3.5031,-.9878,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;-6.9809,-3.0014,0;-.8964,-2.5132,0;3.0559,1.7275,0;3.0456,.2282,0;1.7659,2.4918,0;1.7363,-.5132,0;.4556,1.7523,0;-.8696,1.0136,0;-2.1902,.267,0;-5.2449,-.4818,0;-6.5494,-1.2427,0;-5.2444,-3.4996,0;.4201,-1.2671,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;
Duplicates	CHEMBL104302_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104302_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104302_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104302_m2.sdf