CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190226 (2532407)

Formula C₁₇H₁₃F₄NO₃

MW 355.29

InChIKey GVTIAMXNXKYUOZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.894

PSA 49.77

MR 84.3158

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.52882

PM7_Total_Energy_ev -5198.47551

PM7_Electronic_Energy_ev -32292.86232

PM7_Dipole_Debye 7.0222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.392

PM7_LUMO_Energy_ev -1.11

PM7_COSMO_Area_square_ang 339.01

PM7_COSMO_Volue_cubic_ang 373.84

PM7_Electron_Affinity_ev 1.11

PM7_Ionization_Energy_ev 9.392

PM7_Energy_Gap_ev 8.282

PM7_Global_Hardness_ev 4.141

PM7_Global_Softness_ev 0.24148756339048538

PM7_Chemical_Potential_ev -5.251

PM7_Electronigativity_ev 5.251

PM7_Back_Donation_Energy_ev -1.03525

PM7_Electrophilicity_ev 3.3292684134267083

OPENEYE_Name (5~{R})-3-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-5-(hydroxymethyl)oxazolidin-2-one

SMILES c1cc(ccc1c2ccc(cc2F)N3C(=O)OC(C3)CO)C(F)(F)F

Canonical_SMILES OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc(cc1)C(F)(F)F

InChI 1/C17H13F4NO3/c18-15-7-12(22-8-13(9-23)25-16(22)24)5-6-14(15)10-1-3-11(4-2-10)17(19,20)21/h1-7,13,23H,8-9H2

InChI_3D 1S/C17H13F4NO3/c18-15-7-12(22-8-13(9-23)25-16(22)24)5-6-14(15)10-1-3-11(4-2-10)17(19,20)21/h1-7,13,23H,8-9H2/t13-/m1/s1

AuxInfo 1/0/N:1,2,4,5,6,3,7,14,16,8,10,11,15,9,12,13,17,22,23,24,25,18,21,19,20/E:(1,2)(3,4)(19,20,21)/rA:38cCCCCCCCCCCCCCCCCCNOOOFFFFHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3s8;s4d5;s6d7;s7d9;;;s14;s15;s10;s11s13s14;d13;s13s15;s16;s12;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s21;/rC:4.3492,-3.1298,0;2.9489,-4.1541,0;3.1735,-1.5149,0;4.9427,-3.941,0;3.5424,-4.9654,0;2.5831,-.7077,0;1.1797,-1.7281,0;3.3553,-3.2404,0;2.7649,-2.4333,0;4.5423,-4.863,0;1.5883,-.8097,0;1.7659,-2.5446,0;1.3131,.9519,0;;-.3065,.9519,0;-1.1836,2.4662,0;5.1327,-5.6701,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-1.6848,3.3315,0;1.3595,-3.4583,0;5.9398,-5.0797,0;4.3256,-6.2605,0;5.7231,-6.4772,0;4.5504,-2.672,0;2.4517,-4.2073,0;3.6706,-1.4618,0;5.4396,-3.8857,0;3.3392,-5.4223,0;2.7863,-.2509,0;.6823,-1.7791,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-1.6163,2.2156,0;-.751,2.7168,0;-2.1848,3.3308,0;

Duplicates CHEMBL5190226

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190226.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190226.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190226.sdf

Formula	C₁₇H₁₃F₄NO₃
MW	355.29
InChIKey	GVTIAMXNXKYUOZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.894
PSA	49.77
MR	84.3158
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.52882
PM7_Total_Energy_ev	-5198.47551
PM7_Electronic_Energy_ev	-32292.86232
PM7_Dipole_Debye	7.0222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.392
PM7_LUMO_Energy_ev	-1.11
PM7_COSMO_Area_square_ang	339.01
PM7_COSMO_Volue_cubic_ang	373.84
PM7_Electron_Affinity_ev	1.11
PM7_Ionization_Energy_ev	9.392
PM7_Energy_Gap_ev	8.282
PM7_Global_Hardness_ev	4.141
PM7_Global_Softness_ev	0.24148756339048538
PM7_Chemical_Potential_ev	-5.251
PM7_Electronigativity_ev	5.251
PM7_Back_Donation_Energy_ev	-1.03525
PM7_Electrophilicity_ev	3.3292684134267083
OPENEYE_Name	(5~{R})-3-[3-fluoro-4-[4-(trifluoromethyl)phenyl]phenyl]-5-(hydroxymethyl)oxazolidin-2-one
SMILES	c1cc(ccc1c2ccc(cc2F)N3C(=O)OC(C3)CO)C(F)(F)F
Canonical_SMILES	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc(cc1)C(F)(F)F
InChI	1/C17H13F4NO3/c18-15-7-12(22-8-13(9-23)25-16(22)24)5-6-14(15)10-1-3-11(4-2-10)17(19,20)21/h1-7,13,23H,8-9H2
InChI_3D	1S/C17H13F4NO3/c18-15-7-12(22-8-13(9-23)25-16(22)24)5-6-14(15)10-1-3-11(4-2-10)17(19,20)21/h1-7,13,23H,8-9H2/t13-/m1/s1
AuxInfo	1/0/N:1,2,4,5,6,3,7,14,16,8,10,11,15,9,12,13,17,22,23,24,25,18,21,19,20/E:(1,2)(3,4)(19,20,21)/rA:38cCCCCCCCCCCCCCCCCCNOOOFFFFHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3s8;s4d5;s6d7;s7d9;;;s14;s15;s10;s11s13s14;d13;s13s15;s16;s12;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s21;/rC:4.3492,-3.1298,0;2.9489,-4.1541,0;3.1735,-1.5149,0;4.9427,-3.941,0;3.5424,-4.9654,0;2.5831,-.7077,0;1.1797,-1.7281,0;3.3553,-3.2404,0;2.7649,-2.4333,0;4.5423,-4.863,0;1.5883,-.8097,0;1.7659,-2.5446,0;1.3131,.9519,0;;-.3065,.9519,0;-1.1836,2.4662,0;5.1327,-5.6701,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-1.6848,3.3315,0;1.3595,-3.4583,0;5.9398,-5.0797,0;4.3256,-6.2605,0;5.7231,-6.4772,0;4.5504,-2.672,0;2.4517,-4.2073,0;3.6706,-1.4618,0;5.4396,-3.8857,0;3.3392,-5.4223,0;2.7863,-.2509,0;.6823,-1.7791,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-1.6163,2.2156,0;-.751,2.7168,0;-2.1848,3.3308,0;
Duplicates	CHEMBL5190226
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190226.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190226.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190226.sdf