CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190363 (2532570)

Formula C₁₇H₁₃F₄NO₄

MW 371.29

InChIKey XMLVMNGAQDKVGD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

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 3.91

logP 3.7738

PSA 59

MR 85.9968

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.18546

PM7_Total_Energy_ev -5493.60941

PM7_Electronic_Energy_ev -34619.30589

PM7_Dipole_Debye 6.59394

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -0.82

PM7_COSMO_Area_square_ang 348.24

PM7_COSMO_Volue_cubic_ang 382.81

PM7_Electron_Affinity_ev 0.82

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -4.9805

PM7_Electronigativity_ev 4.9805

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 2.981057595240957

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

SMILES c1cc(cc(c1c2ccc(cc2)OC(F)(F)F)F)N3C(=O)OC(C3)CO

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

InChI 1/C17H13F4NO4/c18-15-7-11(22-8-13(9-23)25-16(22)24)3-6-14(15)10-1-4-12(5-2-10)26-17(19,20)21/h1-7,13,23H,8-9H2

InChI_3D 1S/C17H13F4NO4/c18-15-7-11(22-8-13(9-23)25-16(22)24)3-6-14(15)10-1-4-12(5-2-10)26-17(19,20)21/h1-7,13,23H,8-9H2/t13-/m1/s1

AuxInfo 1/0/N:2,3,4,5,6,1,7,14,16,8,10,11,15,9,12,13,17,23,24,25,26,18,21,19,20,22/E:(1,2)(4,5)(19,20,21)/rA:39cCCCCCCCCCCCCCCCCCNOOOOFFFFHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1s8;s4d7;s5d6;s7d9;;;s14;s15;;s10s13s14;d13;s13s15;s16;s11s17;s12;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s21;/rC:3.1735,-1.5149,0;4.3492,-3.1298,0;2.9489,-4.1541,0;2.5831,-.7077,0;4.9427,-3.941,0;3.5424,-4.9654,0;1.1797,-1.7281,0;3.3553,-3.2404,0;2.7649,-2.4333,0;1.5883,-.8097,0;4.5423,-4.863,0;1.7659,-2.5446,0;1.3131,.9519,0;;-.3065,.9519,0;-1.1836,2.4662,0;6.5697,-6.1677,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-1.6848,3.3315,0;5.5755,-6.2754,0;1.3595,-3.4583,0;6.4619,-5.1735,0;6.6775,-7.1618,0;7.5639,-6.0599,0;3.6706,-1.4618,0;4.5504,-2.672,0;2.4517,-4.2073,0;2.7863,-.2509,0;5.4396,-3.8857,0;3.3392,-5.4223,0;.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 CHEMBL5190363

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190363.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190363.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190363.sdf

Formula	C₁₇H₁₃F₄NO₄
MW	371.29
InChIKey	XMLVMNGAQDKVGD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
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	3.91
logP	3.7738
PSA	59
MR	85.9968
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.18546
PM7_Total_Energy_ev	-5493.60941
PM7_Electronic_Energy_ev	-34619.30589
PM7_Dipole_Debye	6.59394
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-0.82
PM7_COSMO_Area_square_ang	348.24
PM7_COSMO_Volue_cubic_ang	382.81
PM7_Electron_Affinity_ev	0.82
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-4.9805
PM7_Electronigativity_ev	4.9805
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	2.981057595240957
OPENEYE_Name	(5~{R})-3-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)oxazolidin-2-one
SMILES	c1cc(cc(c1c2ccc(cc2)OC(F)(F)F)F)N3C(=O)OC(C3)CO
Canonical_SMILES	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)c1ccc(cc1)OC(F)(F)F
InChI	1/C17H13F4NO4/c18-15-7-11(22-8-13(9-23)25-16(22)24)3-6-14(15)10-1-4-12(5-2-10)26-17(19,20)21/h1-7,13,23H,8-9H2
InChI_3D	1S/C17H13F4NO4/c18-15-7-11(22-8-13(9-23)25-16(22)24)3-6-14(15)10-1-4-12(5-2-10)26-17(19,20)21/h1-7,13,23H,8-9H2/t13-/m1/s1
AuxInfo	1/0/N:2,3,4,5,6,1,7,14,16,8,10,11,15,9,12,13,17,23,24,25,26,18,21,19,20,22/E:(1,2)(4,5)(19,20,21)/rA:39cCCCCCCCCCCCCCCCCCNOOOOFFFFHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s2d3;s1s8;s4d7;s5d6;s7d9;;;s14;s15;;s10s13s14;d13;s13s15;s16;s11s17;s12;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s21;/rC:3.1735,-1.5149,0;4.3492,-3.1298,0;2.9489,-4.1541,0;2.5831,-.7077,0;4.9427,-3.941,0;3.5424,-4.9654,0;1.1797,-1.7281,0;3.3553,-3.2404,0;2.7649,-2.4333,0;1.5883,-.8097,0;4.5423,-4.863,0;1.7659,-2.5446,0;1.3131,.9519,0;;-.3065,.9519,0;-1.1836,2.4662,0;6.5697,-6.1677,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-1.6848,3.3315,0;5.5755,-6.2754,0;1.3595,-3.4583,0;6.4619,-5.1735,0;6.6775,-7.1618,0;7.5639,-6.0599,0;3.6706,-1.4618,0;4.5504,-2.672,0;2.4517,-4.2073,0;2.7863,-.2509,0;5.4396,-3.8857,0;3.3392,-5.4223,0;.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	CHEMBL5190363
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190363.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190363.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190363.sdf