CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107417_m2 (7912)

Formula C₂₁H₁₂FN₂O₂S

MW 375.4

InChIKey YCMOPLZNEBCFEK-OJNQOSEHNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.53

logP 4.9612

PSA 91.32

MR 103.022

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.12846

PM7_Total_Energy_ev -4347.9259

PM7_Electronic_Energy_ev -31564.8693

PM7_Dipole_Debye 19.34965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.52

PM7_LUMO_Energy_ev 0.569

PM7_COSMO_Area_square_ang 355.98

PM7_COSMO_Volue_cubic_ang 403.72

PM7_Electron_Affinity_ev -0.569

PM7_Ionization_Energy_ev 5.52

PM7_Energy_Gap_ev 6.089

PM7_Global_Hardness_ev 3.0445

PM7_Global_Softness_ev 0.32846115946789295

PM7_Chemical_Potential_ev -2.4755

PM7_Electronigativity_ev 2.4755

PM7_Back_Donation_Energy_ev -0.761125

PM7_Electrophilicity_ev 1.0064214567252423

OPENEYE_Name 9-fluoro-3-thiazol-2-yl-5,6-dihydrobenzo[c]acridine-7-carboxylate

SMILES c1cc-2c(cc1c3nccs3)CCc4c2nc5ccc(cc5c4C(=O)[O-])F

Canonical_SMILES Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2ccc(cc2CC1)c1nccs1

InChI 1/C21H13FN2O2S/c22-13-3-6-17-16(10-13)18(21(25)26)15-5-1-11-9-12(20-23-7-8-27-20)2-4-14(11)19(15)24-17/h2-4,6-10H,1,5H2,(H,25,26)/p-1/fC21H12FN2O2S/q-1

InChI_3D 1S/C21H13FN2O2S/c22-13-3-6-17-16(10-13)18(21(25)26)15-5-1-11-9-12(20-23-7-8-27-20)2-4-14(11)19(15)24-17/h2-4,6-10H,1,5H2,(H,25,26)

AuxInfo 1/1/N:20,1,4,2,21,3,7,8,6,5,13,10,16,11,14,9,15,12,17,18,19,26,22,23,24,25,27/E:(25,26)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCCCNNO-OFSHHHHHHHHHHHH/rB:d1;;d3;;;;d7;s5;s1d6;s2;d9;s6d11;s12;s3s9;s4d5;s11d14;s10;s12;s13;s14s20;s7d18;d15s17;s19;d19;s16;s8s18;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;/rC:-.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;1.9663,1.6878,0;2.4573,.8166,0;-4.3785,-2.5002,0;;-1.7617,-.9968,0;-3.5117,-3.0056,0;-.8877,-1.5106,0;-2.6355,-2.5051,0;-4.3742,-1.4914,0;-6.1156,-2.5002,0;-2.6308,-1.4988,0;.8705,.4921,0;-3.5161,-4.0056,0;-.8964,-2.5132,0;-1.771,-3.0096,0;.9852,1.4872,0;-3.5031,-.9878,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;-6.9809,-3.0014,0;1.7848,.0761,0;-.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;2.1738,2.1427,0;2.9542,.7607,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;

Duplicates CHEMBL107417_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107417_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107417_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107417_m2.sdf

Formula	C₂₁H₁₂FN₂O₂S
MW	375.4
InChIKey	YCMOPLZNEBCFEK-OJNQOSEHNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.53
logP	4.9612
PSA	91.32
MR	103.022
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.12846
PM7_Total_Energy_ev	-4347.9259
PM7_Electronic_Energy_ev	-31564.8693
PM7_Dipole_Debye	19.34965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.52
PM7_LUMO_Energy_ev	0.569
PM7_COSMO_Area_square_ang	355.98
PM7_COSMO_Volue_cubic_ang	403.72
PM7_Electron_Affinity_ev	-0.569
PM7_Ionization_Energy_ev	5.52
PM7_Energy_Gap_ev	6.089
PM7_Global_Hardness_ev	3.0445
PM7_Global_Softness_ev	0.32846115946789295
PM7_Chemical_Potential_ev	-2.4755
PM7_Electronigativity_ev	2.4755
PM7_Back_Donation_Energy_ev	-0.761125
PM7_Electrophilicity_ev	1.0064214567252423
OPENEYE_Name	9-fluoro-3-thiazol-2-yl-5,6-dihydrobenzo[c]acridine-7-carboxylate
SMILES	c1cc-2c(cc1c3nccs3)CCc4c2nc5ccc(cc5c4C(=O)[O-])F
Canonical_SMILES	Fc1ccc2c(c1)c(C(=O)O)c1c(n2)c2ccc(cc2CC1)c1nccs1
InChI	1/C21H13FN2O2S/c22-13-3-6-17-16(10-13)18(21(25)26)15-5-1-11-9-12(20-23-7-8-27-20)2-4-14(11)19(15)24-17/h2-4,6-10H,1,5H2,(H,25,26)/p-1/fC21H12FN2O2S/q-1
InChI_3D	1S/C21H13FN2O2S/c22-13-3-6-17-16(10-13)18(21(25)26)15-5-1-11-9-12(20-23-7-8-27-20)2-4-14(11)19(15)24-17/h2-4,6-10H,1,5H2,(H,25,26)
AuxInfo	1/1/N:20,1,4,2,21,3,7,8,6,5,13,10,16,11,14,9,15,12,17,18,19,26,22,23,24,25,27/E:(25,26)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCCCCCCCNNO-OFSHHHHHHHHHHHH/rB:d1;;d3;;;;d7;s5;s1d6;s2;d9;s6d11;s12;s3s9;s4d5;s11d14;s10;s12;s13;s14s20;s7d18;d15s17;s19;d19;s16;s8s18;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s21;s21;/rC:-.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;1.9663,1.6878,0;2.4573,.8166,0;-4.3785,-2.5002,0;;-1.7617,-.9968,0;-3.5117,-3.0056,0;-.8877,-1.5106,0;-2.6355,-2.5051,0;-4.3742,-1.4914,0;-6.1156,-2.5002,0;-2.6308,-1.4988,0;.8705,.4921,0;-3.5161,-4.0056,0;-.8964,-2.5132,0;-1.771,-3.0096,0;.9852,1.4872,0;-3.5031,-.9878,0;-2.6523,-4.5094,0;-4.3844,-4.5017,0;-6.9809,-3.0014,0;1.7848,.0761,0;-.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;2.1738,2.1427,0;2.9542,.7607,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.4521,-3.3947,0;-2.0945,-3.3908,0;
Duplicates	CHEMBL107417_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107417_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107417_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107417_m2.sdf