CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193144_p7 (2535612)

Formula C₂₁H₂₆FN₂O₅

MW 405.45

InChIKey DMXPYSQZRMVZMZ-JKLQFXOBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 1.9869

PSA 80.51

MR 112.02

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.3083

PM7_Total_Energy_ev -5237.64746

PM7_Electronic_Energy_ev -40102.53985

PM7_Dipole_Debye 14.37613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.608

PM7_LUMO_Energy_ev -3.577

PM7_COSMO_Area_square_ang 425.9

PM7_COSMO_Volue_cubic_ang 476.41

PM7_Electron_Affinity_ev 3.577

PM7_Ionization_Energy_ev 11.608

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -7.5925

PM7_Electronigativity_ev 7.5925

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 7.177942504046818

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

SMILES C(#CC[NH+]1CCC(CC1)C(=O)OCC)c2ccc(cc2F)N3C(=O)OC(C3)CO

Canonical_SMILES CCOC(=O)[C@@H]1CC[N@@H+](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/p+1/fC21H26FN2O5/h23H/q+1

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/p+1/t18-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNN+OOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-2.4161,4.8783,0;-1.7718,4.1135,0;-2.7157,6.5873,0;-3.3599,7.3522,0;-4.6902,6.2381,0;-3.0604,5.6431,0;-4.3454,7.1823,0;-4.0494,5.4637,0;-4.7406,8.921,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.9854,7.8814,0;;-6.3564,8.8101,0;2.0647,-3.8144,0;-1.1275,3.3488,0;-7.3351,10.2608,0;1.4227,-3.0477,0;-4.9864,7.95,0;0,2.0104,0;-3.8124,9.2931,0;2.1086,-1.169,0;-5.5915,9.4547,0;-7.8944,11.0898,0;.7807,-2.281,0;-4.3923,4.5243,0;-2.2233,6.6744,0;-3.1885,7.8219,0;-5.1829,6.1532,0;-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;-5.8997,7.3888,0;-6.4665,7.745,0;-.321,-.3833,0;-6.7983,8.5762,0;2.4481,-3.4933,0;1.6814,-4.1354,0;2.3858,-4.1977,0;-.7451,3.6709,0;-1.5099,3.0266,0;-7.7496,9.9811,0;-6.9206,10.5404,0;1.0394,-3.3687,0;1.806,-2.7267,0;-8.3932,11.0548,0;.3221,2.3928,0;

Duplicates CHEMBL5193144_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193144_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193144_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193144_p7.sdf

Formula	C₂₁H₂₆FN₂O₅
MW	405.45
InChIKey	DMXPYSQZRMVZMZ-JKLQFXOBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	1.9869
PSA	80.51
MR	112.02
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.3083
PM7_Total_Energy_ev	-5237.64746
PM7_Electronic_Energy_ev	-40102.53985
PM7_Dipole_Debye	14.37613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.608
PM7_LUMO_Energy_ev	-3.577
PM7_COSMO_Area_square_ang	425.9
PM7_COSMO_Volue_cubic_ang	476.41
PM7_Electron_Affinity_ev	3.577
PM7_Ionization_Energy_ev	11.608
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-7.5925
PM7_Electronigativity_ev	7.5925
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	7.177942504046818
OPENEYE_Name	ethyl 1-[3-[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenyl]prop-2-ynyl]piperidin-1-ium-4-carboxylate
SMILES	C(#CC[NH+]1CCC(CC1)C(=O)OCC)c2ccc(cc2F)N3C(=O)OC(C3)CO
Canonical_SMILES	CCOC(=O)[C@@H]1CC[N@@H+](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/p+1/fC21H26FN2O5/h23H/q+1
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/p+1/t18-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNN+OOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/rC:-2.4161,4.8783,0;-1.7718,4.1135,0;-2.7157,6.5873,0;-3.3599,7.3522,0;-4.6902,6.2381,0;-3.0604,5.6431,0;-4.3454,7.1823,0;-4.0494,5.4637,0;-4.7406,8.921,0;1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-5.9854,7.8814,0;;-6.3564,8.8101,0;2.0647,-3.8144,0;-1.1275,3.3488,0;-7.3351,10.2608,0;1.4227,-3.0477,0;-4.9864,7.95,0;0,2.0104,0;-3.8124,9.2931,0;2.1086,-1.169,0;-5.5915,9.4547,0;-7.8944,11.0898,0;.7807,-2.281,0;-4.3923,4.5243,0;-2.2233,6.6744,0;-3.1885,7.8219,0;-5.1829,6.1532,0;-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;-5.8997,7.3888,0;-6.4665,7.745,0;-.321,-.3833,0;-6.7983,8.5762,0;2.4481,-3.4933,0;1.6814,-4.1354,0;2.3858,-4.1977,0;-.7451,3.6709,0;-1.5099,3.0266,0;-7.7496,9.9811,0;-6.9206,10.5404,0;1.0394,-3.3687,0;1.806,-2.7267,0;-8.3932,11.0548,0;.3221,2.3928,0;
Duplicates	CHEMBL5193144_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193144_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193144_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193144_p7.sdf