CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197711 (2540609)

Formula C₁₈H₁₆FN₃O₃S

MW 373.4

InChIKey QTCZOFQMGHMJRU-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.4232

PSA 113.55

MR 95.3457

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.55814

PM7_Total_Energy_ev -4512.49711

PM7_Electronic_Energy_ev -33635.14638

PM7_Dipole_Debye 7.71706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.149

PM7_LUMO_Energy_ev -1.211

PM7_COSMO_Area_square_ang 351.38

PM7_COSMO_Volue_cubic_ang 430.69

PM7_Electron_Affinity_ev 1.211

PM7_Ionization_Energy_ev 9.149

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -5.18

PM7_Electronigativity_ev 5.18

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 3.380246913580247

OPENEYE_Name ~{N}-[2-(3-fluorophenyl)ethyl]-2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

SMILES c1cc(cc(c1)F)CCNC(=O)CSc2nnc(o2)c3ccc(cc3)O

Canonical_SMILES O=C(CSc1nnc(o1)c1ccc(cc1)O)NCCc1cccc(c1)F

InChI 1/C18H16FN3O3S/c19-14-3-1-2-12(10-14)8-9-20-16(24)11-26-18-22-21-17(25-18)13-4-6-15(23)7-5-13/h1-7,10,23H,8-9,11H2,(H,20,24)/f/h20H

InChI_3D 1S/C18H16FN3O3S/c19-14-3-1-2-12(10-14)8-9-20-16(24)11-26-18-22-21-17(25-18)13-4-6-15(23)7-5-13/h1-7,10,23H,8-9,11H2,(H,20,24)

AuxInfo 1/1/N:1,4,7,2,3,5,6,16,18,8,17,10,9,12,11,15,13,14,25,21,19,20,24,22,23,26/E:(4,5)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;s9;;;s10;s15;s16;d13;d14s19;s15s18;d15;s13s14;s11;s12;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s21;s24;/rC:-6.6101,-5.6677,0;1.1579,1.2862,0;1.6918,-.3647,0;-5.8701,-4.995,0;2.1144,1.5955,0;2.6482,-.0554,0;-7.5667,-5.3589,0;-7.0336,-3.7078,0;.9515,.3077,0;-6.077,-4.0166,0;2.8644,.9263,0;-7.7833,-4.3773,0;;-1.6198,0,0;-4.0567,-1.0302,0;-5.3341,-3.3472,0;-3.3139,-.3608,0;-4.5913,-2.6777,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.8484,-2.0083,0;-5.0079,-.7216,0;-.8125,.5908,0;3.8159,1.2339,0;-8.7349,-4.0701,0;-2.571,.3086,0;-6.5045,-6.1564,0;.7863,1.6207,0;1.5864,-.8534,0;-5.3943,-5.1486,0;2.2176,2.0847,0;3.0183,-.3916,0;-7.9366,-5.6952,0;-7.137,-3.2186,0;-5.6689,-2.9757,0;-4.9994,-3.7186,0;-3.6486,.0106,0;-2.9791,-.7322,0;-4.926,-2.3063,0;-4.2566,-3.0492,0;-3.3728,-2.1626,0;3.9205,1.7229,0;

Duplicates CHEMBL5197711

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197711.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197711.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197711.sdf

Formula	C₁₈H₁₆FN₃O₃S
MW	373.4
InChIKey	QTCZOFQMGHMJRU-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.4232
PSA	113.55
MR	95.3457
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.55814
PM7_Total_Energy_ev	-4512.49711
PM7_Electronic_Energy_ev	-33635.14638
PM7_Dipole_Debye	7.71706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.149
PM7_LUMO_Energy_ev	-1.211
PM7_COSMO_Area_square_ang	351.38
PM7_COSMO_Volue_cubic_ang	430.69
PM7_Electron_Affinity_ev	1.211
PM7_Ionization_Energy_ev	9.149
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-5.18
PM7_Electronigativity_ev	5.18
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	3.380246913580247
OPENEYE_Name	~{N}-[2-(3-fluorophenyl)ethyl]-2-[[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILES	c1cc(cc(c1)F)CCNC(=O)CSc2nnc(o2)c3ccc(cc3)O
Canonical_SMILES	O=C(CSc1nnc(o1)c1ccc(cc1)O)NCCc1cccc(c1)F
InChI	1/C18H16FN3O3S/c19-14-3-1-2-12(10-14)8-9-20-16(24)11-26-18-22-21-17(25-18)13-4-6-15(23)7-5-13/h1-7,10,23H,8-9,11H2,(H,20,24)/f/h20H
InChI_3D	1S/C18H16FN3O3S/c19-14-3-1-2-12(10-14)8-9-20-16(24)11-26-18-22-21-17(25-18)13-4-6-15(23)7-5-13/h1-7,10,23H,8-9,11H2,(H,20,24)
AuxInfo	1/1/N:1,4,7,2,3,5,6,16,18,8,17,10,9,12,11,15,13,14,25,21,19,20,24,22,23,26/E:(4,5)(6,7)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCCCCNNNOOOFSHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;s9;;;s10;s15;s16;d13;d14s19;s15s18;d15;s13s14;s11;s12;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s21;s24;/rC:-6.6101,-5.6677,0;1.1579,1.2862,0;1.6918,-.3647,0;-5.8701,-4.995,0;2.1144,1.5955,0;2.6482,-.0554,0;-7.5667,-5.3589,0;-7.0336,-3.7078,0;.9515,.3077,0;-6.077,-4.0166,0;2.8644,.9263,0;-7.7833,-4.3773,0;;-1.6198,0,0;-4.0567,-1.0302,0;-5.3341,-3.3472,0;-3.3139,-.3608,0;-4.5913,-2.6777,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.8484,-2.0083,0;-5.0079,-.7216,0;-.8125,.5908,0;3.8159,1.2339,0;-8.7349,-4.0701,0;-2.571,.3086,0;-6.5045,-6.1564,0;.7863,1.6207,0;1.5864,-.8534,0;-5.3943,-5.1486,0;2.2176,2.0847,0;3.0183,-.3916,0;-7.9366,-5.6952,0;-7.137,-3.2186,0;-5.6689,-2.9757,0;-4.9994,-3.7186,0;-3.6486,.0106,0;-2.9791,-.7322,0;-4.926,-2.3063,0;-4.2566,-3.0492,0;-3.3728,-2.1626,0;3.9205,1.7229,0;
Duplicates	CHEMBL5197711
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197711.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197711.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197711.sdf