CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185676 (2527472)

Formula C₁₇H₁₃F₄NO₄

MW 371.29

InChIKey UUBHFJNWWUPHBY-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 -306.56722

PM7_Total_Energy_ev -5493.58111

PM7_Electronic_Energy_ev -36527.4983

PM7_Dipole_Debye 6.95888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.198

PM7_LUMO_Energy_ev -0.708

PM7_COSMO_Area_square_ang 339.68

PM7_COSMO_Volue_cubic_ang 385.02

PM7_Electron_Affinity_ev 0.708

PM7_Ionization_Energy_ev 9.198

PM7_Energy_Gap_ev 8.49

PM7_Global_Hardness_ev 4.245

PM7_Global_Softness_ev 0.23557126030624265

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -1.06125

PM7_Electrophilicity_ev 2.889541696113074

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

SMILES c1ccc(c(c1)c2ccc(cc2F)N3C(=O)OC(C3)CO)OC(F)(F)F

Canonical_SMILES OC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)c1ccccc1OC(F)(F)F

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

InChI_3D 1S/C17H13F4NO4/c18-14-7-10(22-8-11(9-23)25-16(22)24)5-6-12(14)13-3-1-2-4-15(13)26-17(19,20)21/h1-7,11,23H,8-9H2/t11-/m1/s1

AuxInfo 1/0/N:1,2,3,6,5,4,7,14,16,10,15,9,8,12,11,13,17,23,24,25,26,18,21,19,20,22/E:(19,20,21)/rA:39cCCCCCCCCCCCCCCCCCNOOOOFFFFHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4s8;s5d7;d6s8;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:4.9448,-3.9362,0;4.5464,-4.8535,0;4.3543,-3.1291,0;3.1735,-1.5149,0;2.5831,-.7077,0;3.5474,-4.9647,0;1.1797,-1.7281,0;3.3553,-3.2404,0;2.7649,-2.4333,0;1.5883,-.8097,0;2.9468,-4.1588,0;1.7659,-2.5446,0;1.3131,.9519,0;;-.3065,.9519,0;-1.1836,2.4662,0;1.5519,-5.1855,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-1.6848,3.3315,0;1.9529,-4.2695,0;1.3595,-3.4583,0;2.4679,-5.5866,0;.6358,-4.7845,0;1.1508,-6.1016,0;5.4418,-3.8809,0;4.8434,-5.2557,0;4.5555,-2.6714,0;3.6706,-1.4618,0;2.7863,-.2509,0;3.3482,-5.4234,0;.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 CHEMBL5185676

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185676.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185676.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185676.sdf

Formula	C₁₇H₁₃F₄NO₄
MW	371.29
InChIKey	UUBHFJNWWUPHBY-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	-306.56722
PM7_Total_Energy_ev	-5493.58111
PM7_Electronic_Energy_ev	-36527.4983
PM7_Dipole_Debye	6.95888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.198
PM7_LUMO_Energy_ev	-0.708
PM7_COSMO_Area_square_ang	339.68
PM7_COSMO_Volue_cubic_ang	385.02
PM7_Electron_Affinity_ev	0.708
PM7_Ionization_Energy_ev	9.198
PM7_Energy_Gap_ev	8.49
PM7_Global_Hardness_ev	4.245
PM7_Global_Softness_ev	0.23557126030624265
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-1.06125
PM7_Electrophilicity_ev	2.889541696113074
OPENEYE_Name	(5~{R})-3-[3-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]-5-(hydroxymethyl)oxazolidin-2-one
SMILES	c1ccc(c(c1)c2ccc(cc2F)N3C(=O)OC(C3)CO)OC(F)(F)F
Canonical_SMILES	OC[C@H]1CN(C(=O)O1)c1ccc(c(c1)F)c1ccccc1OC(F)(F)F
InChI	1/C17H13F4NO4/c18-14-7-10(22-8-11(9-23)25-16(22)24)5-6-12(14)13-3-1-2-4-15(13)26-17(19,20)21/h1-7,11,23H,8-9H2
InChI_3D	1S/C17H13F4NO4/c18-14-7-10(22-8-11(9-23)25-16(22)24)5-6-12(14)13-3-1-2-4-15(13)26-17(19,20)21/h1-7,11,23H,8-9H2/t11-/m1/s1
AuxInfo	1/0/N:1,2,3,6,5,4,7,14,16,10,15,9,8,12,11,13,17,23,24,25,26,18,21,19,20,22/E:(19,20,21)/rA:39cCCCCCCCCCCCCCCCCCNOOOOFFFFHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4s8;s5d7;d6s8;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:4.9448,-3.9362,0;4.5464,-4.8535,0;4.3543,-3.1291,0;3.1735,-1.5149,0;2.5831,-.7077,0;3.5474,-4.9647,0;1.1797,-1.7281,0;3.3553,-3.2404,0;2.7649,-2.4333,0;1.5883,-.8097,0;2.9468,-4.1588,0;1.7659,-2.5446,0;1.3131,.9519,0;;-.3065,.9519,0;-1.1836,2.4662,0;1.5519,-5.1855,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;-1.6848,3.3315,0;1.9529,-4.2695,0;1.3595,-3.4583,0;2.4679,-5.5866,0;.6358,-4.7845,0;1.1508,-6.1016,0;5.4418,-3.8809,0;4.8434,-5.2557,0;4.5555,-2.6714,0;3.6706,-1.4618,0;2.7863,-.2509,0;3.3482,-5.4234,0;.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	CHEMBL5185676
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185676.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185676.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185676.sdf