CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193144_p0 (2535611)

Formula C₂₁H₂₅FN₂O₅

MW 404.44

InChIKey DMXPYSQZRMVZMZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 1.7727

PSA 79.31

MR 111.058

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.00191

PM7_Total_Energy_ev -5230.0955

PM7_Electronic_Energy_ev -39047.25701

PM7_Dipole_Debye 7.1363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.914

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 429.61

PM7_COSMO_Volue_cubic_ang 472.01

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 8.914

PM7_Energy_Gap_ev 8.343

PM7_Global_Hardness_ev 4.1715

PM7_Global_Softness_ev 0.239721922569819

PM7_Chemical_Potential_ev -4.7425

PM7_Electronigativity_ev 4.7425

PM7_Back_Donation_Energy_ev -1.042875

PM7_Electrophilicity_ev 2.6958295876782934

OPENEYE_Name ethyl 1-[3-[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenyl]prop-2-ynyl]piperidine-4-carboxylate

SMILES C(#CCN1CCC(CC1)C(=O)OCC)c2ccc(cc2F)N3C(=O)OC(C3)CO

Canonical_SMILES CCOC(=O)[C@@H]1CCN(CC1)CC#Cc1ccc(cc1F)N1C[C@@H](OC1=O)CO

InChI 1/C21H25FN2O5/c1-2-28-20(26)16-7-10-23(11-8-16)9-3-4-15-5-6-17(12-19(15)22)24-13-18(14-25)29-21(24)27/h5-6,12,16,18,25H,2,7-11,13-14H2,1H3

InChI_3D 1S/C21H25FN2O5/c1-2-28-20(26)16-7-10-23(11-8-16)9-3-4-15-5-6-17(12-19(15)22)24-13-18(14-25)29-21(24)27/h5-6,12,16,18,25H,2,7-11,13-14H2,1H3/t18-/m1/s1

AuxInfo 1/0/N:18,21,2,1,3,4,11,12,19,13,14,5,15,20,6,16,7,17,8,10,9,29,23,22,27,25,24,28,26/E:(7,8)(10,11)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s1s3;s4d5;s5d6;;;;;s11;s12;;s10s11s12;s15;;s2;s17;s18;s7s9s15;s13s14s19;d9;d10;s9s17;s20;s10s21;s8;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s27;/rC:0,5.0104,0;0,4.0104,0;.872,6.5104,0;.8721,7.5105,0;-.8631,7.5155,0;0,6.0104,0;.0089,8.0155,0;-.872,6.5104,0;.8269,9.5998,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.7949,9.6068,0;;-.4802,10.556,0;2.0647,-3.8144,0;0,3.0104,0;-.2941,12.2961,0;1.4227,-3.0477,0;.0133,9.0155,0;0,2.0104,0;1.7766,9.2864,0;2.1086,-1.169,0;.52,10.5562,0;-.1877,13.2904,0;.7807,-2.281,0;-1.7395,6.013,0;1.3046,6.2598,0;1.3058,7.7592,0;-1.2946,7.7681,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0467,9.1748,0;-1.2506,9.8124,0;-.321,-.3833,0;-.9689,10.6619,0;2.4481,-3.4933,0;1.6814,-4.1354,0;2.3858,-4.1977,0;.5,3.0104,0;-.5,3.0104,0;-.7912,12.3493,0;.2031,12.2429,0;1.0394,-3.3687,0;1.806,-2.7267,0;-.5917,13.585,0;

Duplicates CHEMBL5193144_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193144_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193144_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193144_p0.sdf

Formula	C₂₁H₂₅FN₂O₅
MW	404.44
InChIKey	DMXPYSQZRMVZMZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	1.7727
PSA	79.31
MR	111.058
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.00191
PM7_Total_Energy_ev	-5230.0955
PM7_Electronic_Energy_ev	-39047.25701
PM7_Dipole_Debye	7.1363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.914
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	429.61
PM7_COSMO_Volue_cubic_ang	472.01
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	8.914
PM7_Energy_Gap_ev	8.343
PM7_Global_Hardness_ev	4.1715
PM7_Global_Softness_ev	0.239721922569819
PM7_Chemical_Potential_ev	-4.7425
PM7_Electronigativity_ev	4.7425
PM7_Back_Donation_Energy_ev	-1.042875
PM7_Electrophilicity_ev	2.6958295876782934
OPENEYE_Name	ethyl 1-[3-[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenyl]prop-2-ynyl]piperidine-4-carboxylate
SMILES	C(#CCN1CCC(CC1)C(=O)OCC)c2ccc(cc2F)N3C(=O)OC(C3)CO
Canonical_SMILES	CCOC(=O)[C@@H]1CCN(CC1)CC#Cc1ccc(cc1F)N1C[C@@H](OC1=O)CO
InChI	1/C21H25FN2O5/c1-2-28-20(26)16-7-10-23(11-8-16)9-3-4-15-5-6-17(12-19(15)22)24-13-18(14-25)29-21(24)27/h5-6,12,16,18,25H,2,7-11,13-14H2,1H3
InChI_3D	1S/C21H25FN2O5/c1-2-28-20(26)16-7-10-23(11-8-16)9-3-4-15-5-6-17(12-19(15)22)24-13-18(14-25)29-21(24)27/h5-6,12,16,18,25H,2,7-11,13-14H2,1H3/t18-/m1/s1
AuxInfo	1/0/N:18,21,2,1,3,4,11,12,19,13,14,5,15,20,6,16,7,17,8,10,9,29,23,22,27,25,24,28,26/E:(7,8)(10,11)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;s1s3;s4d5;s5d6;;;;;s11;s12;;s10s11s12;s15;;s2;s17;s18;s7s9s15;s13s14s19;d9;d10;s9s17;s20;s10s21;s8;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s27;/rC:0,5.0104,0;0,4.0104,0;.872,6.5104,0;.8721,7.5105,0;-.8631,7.5155,0;0,6.0104,0;.0089,8.0155,0;-.872,6.5104,0;.8269,9.5998,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.7949,9.6068,0;;-.4802,10.556,0;2.0647,-3.8144,0;0,3.0104,0;-.2941,12.2961,0;1.4227,-3.0477,0;.0133,9.0155,0;0,2.0104,0;1.7766,9.2864,0;2.1086,-1.169,0;.52,10.5562,0;-.1877,13.2904,0;.7807,-2.281,0;-1.7395,6.013,0;1.3046,6.2598,0;1.3058,7.7592,0;-1.2946,7.7681,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.0467,9.1748,0;-1.2506,9.8124,0;-.321,-.3833,0;-.9689,10.6619,0;2.4481,-3.4933,0;1.6814,-4.1354,0;2.3858,-4.1977,0;.5,3.0104,0;-.5,3.0104,0;-.7912,12.3493,0;.2031,12.2429,0;1.0394,-3.3687,0;1.806,-2.7267,0;-.5917,13.585,0;
Duplicates	CHEMBL5193144_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193144_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193144_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193144_p0.sdf