CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100403 (426)

Formula C₁₉H₁₅FN₂O₃

MW 338.34

InChIKey ZTHABKVHJZHMGZ-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 4.2142

PSA 64.36

MR 92.3137

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.93509

PM7_Total_Energy_ev -4258.23536

PM7_Electronic_Energy_ev -28220.604

PM7_Dipole_Debye 4.55069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.822

PM7_LUMO_Energy_ev -1.138

PM7_COSMO_Area_square_ang 360.11

PM7_COSMO_Volue_cubic_ang 390.39

PM7_Electron_Affinity_ev 1.138

PM7_Ionization_Energy_ev 8.822

PM7_Energy_Gap_ev 7.684

PM7_Global_Hardness_ev 3.842

PM7_Global_Softness_ev 0.2602811035918792

PM7_Chemical_Potential_ev -4.98

PM7_Electronigativity_ev 4.98

PM7_Back_Donation_Energy_ev -0.9605

PM7_Electrophilicity_ev 3.2275377407600208

OPENEYE_Name (~{E})-3-(4-fluorophenyl)-~{N}-(3-methoxy-4-oxazol-5-yl-phenyl)prop-2-enamide

SMILES c1cc(cc(c1c2cnco2)OC)NC(=O)C=Cc3ccc(cc3)F

Canonical_SMILES COc1cc(ccc1c1cnco1)NC(=O)/C=C/c1ccc(cc1)F

InChI 1/C19H15FN2O3/c1-24-17-10-15(7-8-16(17)18-11-21-12-25-18)22-19(23)9-4-13-2-5-14(20)6-3-13/h2-12H,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C19H15FN2O3/c1-24-17-10-15(7-8-16(17)18-11-21-12-25-18)22-19(23)9-4-13-2-5-14(20)6-3-13/h2-12H,1H3,(H,22,23)/b9-4+

AuxInfo 1/1/N:19,2,3,16,5,6,4,1,17,7,8,9,11,14,12,10,13,15,18,25,20,21,22,24,23/E:(2,3)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1;s2d3;s4d7;s7d10;s5d6;d8s10;s11;w16;s17;;s8d9;s12s18;d18;s9s15;s13s19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s19;s19;s19;s21;/rC:-2.0024,.5855,0;-6.6602,5.7164,0;-7.1884,4.0637,0;-2.9537,.8941,0;-7.6177,6.0224,0;-8.1459,4.3698,0;-2.4229,2.546,0;;1.3131,.9519,0;-1.2577,1.2606,0;-6.4504,4.7386,0;-3.1677,1.8709,0;-1.4641,2.2443,0;-8.3654,5.3507,0;-.3065,.9519,0;-5.4979,4.4341,0;-5.2853,3.457,0;-4.3328,3.1525,0;-.9344,3.8933,0;1.0014,0,0;-4.1202,2.1754,0;-3.5929,3.8252,0;.5007,1.5426,0;-.7232,2.9159,0;-9.3179,5.6551,0;-1.8976,.0966,0;-6.2897,6.0522,0;-7.0814,3.5753,0;-3.3241,.5583,0;-7.7225,6.5113,0;-8.5149,4.0324,0;-2.5299,3.0344,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.1279,4.7705,0;-5.6553,3.1207,0;-.4457,3.9989,0;-1.4231,3.7877,0;-1.04,4.382,0;-4.4902,1.839,0;

Duplicates CHEMBL100403

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100403.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100403.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100403.sdf

Formula	C₁₉H₁₅FN₂O₃
MW	338.34
InChIKey	ZTHABKVHJZHMGZ-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	4.2142
PSA	64.36
MR	92.3137
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.93509
PM7_Total_Energy_ev	-4258.23536
PM7_Electronic_Energy_ev	-28220.604
PM7_Dipole_Debye	4.55069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.822
PM7_LUMO_Energy_ev	-1.138
PM7_COSMO_Area_square_ang	360.11
PM7_COSMO_Volue_cubic_ang	390.39
PM7_Electron_Affinity_ev	1.138
PM7_Ionization_Energy_ev	8.822
PM7_Energy_Gap_ev	7.684
PM7_Global_Hardness_ev	3.842
PM7_Global_Softness_ev	0.2602811035918792
PM7_Chemical_Potential_ev	-4.98
PM7_Electronigativity_ev	4.98
PM7_Back_Donation_Energy_ev	-0.9605
PM7_Electrophilicity_ev	3.2275377407600208
OPENEYE_Name	(~{E})-3-(4-fluorophenyl)-~{N}-(3-methoxy-4-oxazol-5-yl-phenyl)prop-2-enamide
SMILES	c1cc(cc(c1c2cnco2)OC)NC(=O)C=Cc3ccc(cc3)F
Canonical_SMILES	COc1cc(ccc1c1cnco1)NC(=O)/C=C/c1ccc(cc1)F
InChI	1/C19H15FN2O3/c1-24-17-10-15(7-8-16(17)18-11-21-12-25-18)22-19(23)9-4-13-2-5-14(20)6-3-13/h2-12H,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C19H15FN2O3/c1-24-17-10-15(7-8-16(17)18-11-21-12-25-18)22-19(23)9-4-13-2-5-14(20)6-3-13/h2-12H,1H3,(H,22,23)/b9-4+
AuxInfo	1/1/N:19,2,3,16,5,6,4,1,17,7,8,9,11,14,12,10,13,15,18,25,20,21,22,24,23/E:(2,3)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCCCNNOOOFHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;;;s1;s2d3;s4d7;s7d10;s5d6;d8s10;s11;w16;s17;;s8d9;s12s18;d18;s9s15;s13s19;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s19;s19;s19;s21;/rC:-2.0024,.5855,0;-6.6602,5.7164,0;-7.1884,4.0637,0;-2.9537,.8941,0;-7.6177,6.0224,0;-8.1459,4.3698,0;-2.4229,2.546,0;;1.3131,.9519,0;-1.2577,1.2606,0;-6.4504,4.7386,0;-3.1677,1.8709,0;-1.4641,2.2443,0;-8.3654,5.3507,0;-.3065,.9519,0;-5.4979,4.4341,0;-5.2853,3.457,0;-4.3328,3.1525,0;-.9344,3.8933,0;1.0014,0,0;-4.1202,2.1754,0;-3.5929,3.8252,0;.5007,1.5426,0;-.7232,2.9159,0;-9.3179,5.6551,0;-1.8976,.0966,0;-6.2897,6.0522,0;-7.0814,3.5753,0;-3.3241,.5583,0;-7.7225,6.5113,0;-8.5149,4.0324,0;-2.5299,3.0344,0;-.2944,-.4041,0;1.7888,1.1058,0;-5.1279,4.7705,0;-5.6553,3.1207,0;-.4457,3.9989,0;-1.4231,3.7877,0;-1.04,4.382,0;-4.4902,1.839,0;
Duplicates	CHEMBL100403
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100403.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100403.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100403.sdf