CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107538 (8056)

Formula C₂₆H₂₉FN₄O₇S

MW 560.6

InChIKey FBBSSTLKTVXAHJ-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.83

logP 3.527

PSA 133.94

MR 151.667

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -245.00752

PM7_Total_Energy_ev -7038.63349

PM7_Electronic_Energy_ev -58723.42985

PM7_Dipole_Debye 5.9016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.026

PM7_LUMO_Energy_ev -0.735

PM7_COSMO_Area_square_ang 552.8

PM7_COSMO_Volue_cubic_ang 619.72

PM7_Electron_Affinity_ev 0.735

PM7_Ionization_Energy_ev 8.026

PM7_Energy_Gap_ev 7.291

PM7_Global_Hardness_ev 3.6455

PM7_Global_Softness_ev 0.274310794129749

PM7_Chemical_Potential_ev -4.3805

PM7_Electronigativity_ev 4.3805

PM7_Back_Donation_Energy_ev -0.911375

PM7_Electrophilicity_ev 2.631844774379372

OPENEYE_Name [4-[(~{E})-3-[4-[4-[(5~{S})-5-(acetamidomethyl)-2-oxo-oxazolidin-3-yl]-2-fluoro-phenyl]piperazin-1-yl]-3-oxo-prop-1-enyl]phenyl] methanesulfonate

SMILES c1cc(ccc1C=CC(=O)N2CCN(CC2)c3ccc(cc3F)N4C(=O)OC(C4)CNC(=O)C)OS(=O)(=O)C

Canonical_SMILES CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCN(CC1)C(=O)/C=C/c1ccc(cc1)OS(=O)(=O)C

InChI 1/C26H29FN4O7S/c1-18(32)28-16-22-17-31(26(34)37-22)20-6-9-24(23(27)15-20)29-11-13-30(14-12-29)25(33)10-5-19-3-7-21(8-4-19)38-39(2,35)36/h3-10,15,22H,11-14,16-17H2,1-2H3,(H,28,32)/f/h28H

InChI_3D 1S/C26H29FN4O7S/c1-18(32)28-16-22-17-31(26(34)37-22)20-6-9-24(23(27)15-20)29-11-13-30(14-12-29)25(33)10-5-19-3-7-21(8-4-19)38-39(2,35)36/h3-10,15,22H,11-14,16-17H2,1-2H3,(H,28,32)/b10-5+/t22-/m0/s1

AuxInfo 1/1/N:24,25,1,2,14,3,5,6,4,15,18,19,20,21,7,26,22,17,8,9,11,23,12,10,16,13,38,30,28,29,27,33,32,31,34,35,36,37,39/E:(3,4)(7,8)(11,12)(13,14)(35,36)/F:m/E:m/CRV:39.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s5d6;s7d10;;s8;w14;s15;;;;s18;s19;;s22;s17;;s23;s9s13s22;s10s18s19;s16s20s21;s17s26;d13;d16;d17;;;s13s23;s11;s12;s25d34d35s37;s1;s2;s3;s4;s5;s6;s7;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s30;/rC:2.5965,5.5126,0;3.464,4.0101,0;-.0047,-2.9977,0;-.0046,-1.9976,0;3.4671,6.0152,0;4.3346,4.5127,0;1.7305,-3.0027,0;2.5995,4.5126,0;.8585,-3.5027,0;.8674,-1.4976,0;4.3405,5.5178,0;1.7394,-1.9976,0;1.6625,-5.0941,0;1.7334,4.0126,0;1.7334,3.0126,0;.8674,2.5126,0;-.1977,-9.3578,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0407,-5.0868,0;.3469,-6.0388,0;-.1001,-10.353,0;5.8561,8.3928,0;.5178,-7.7804,0;.8541,-4.5027,0;.8674,-.4976,0;.8674,1.5126,0;.6154,-8.7757,0;2.6148,-4.7891,0;.0014,3.0126,0;-1.1084,-8.9448,0;6.8561,7.3928,0;4.8561,7.3928,0;1.3471,-6.0478,0;5.8561,6.3928,0;2.6069,-1.5002,0;5.8561,7.3928,0;2.1632,5.762,0;3.4633,3.5101,0;-.4384,-3.2464,0;-.4372,-1.747,0;3.4656,6.5152,0;4.7669,4.2614,0;2.162,-3.2553,0;1.3004,4.2626,0;2.1664,2.7626,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.2073,-4.6527,0;-.4169,-5.2885,0;-.1427,-6.1404,0;-.5977,-10.4019,0;.3975,-10.3042,0;-.0513,-10.8507,0;5.3561,8.3928,0;6.3561,8.3928,0;5.8561,8.8928,0;.0201,-7.8293,0;1.0154,-7.7316,0;1.0707,-8.9822,0;

Duplicates CHEMBL107538

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107538.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107538.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107538.sdf

Formula	C₂₆H₂₉FN₄O₇S
MW	560.6
InChIKey	FBBSSTLKTVXAHJ-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.83
logP	3.527
PSA	133.94
MR	151.667
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-245.00752
PM7_Total_Energy_ev	-7038.63349
PM7_Electronic_Energy_ev	-58723.42985
PM7_Dipole_Debye	5.9016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.026
PM7_LUMO_Energy_ev	-0.735
PM7_COSMO_Area_square_ang	552.8
PM7_COSMO_Volue_cubic_ang	619.72
PM7_Electron_Affinity_ev	0.735
PM7_Ionization_Energy_ev	8.026
PM7_Energy_Gap_ev	7.291
PM7_Global_Hardness_ev	3.6455
PM7_Global_Softness_ev	0.274310794129749
PM7_Chemical_Potential_ev	-4.3805
PM7_Electronigativity_ev	4.3805
PM7_Back_Donation_Energy_ev	-0.911375
PM7_Electrophilicity_ev	2.631844774379372
OPENEYE_Name	[4-[(~{E})-3-[4-[4-[(5~{S})-5-(acetamidomethyl)-2-oxo-oxazolidin-3-yl]-2-fluoro-phenyl]piperazin-1-yl]-3-oxo-prop-1-enyl]phenyl] methanesulfonate
SMILES	c1cc(ccc1C=CC(=O)N2CCN(CC2)c3ccc(cc3F)N4C(=O)OC(C4)CNC(=O)C)OS(=O)(=O)C
Canonical_SMILES	CC(=O)NC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)N1CCN(CC1)C(=O)/C=C/c1ccc(cc1)OS(=O)(=O)C
InChI	1/C26H29FN4O7S/c1-18(32)28-16-22-17-31(26(34)37-22)20-6-9-24(23(27)15-20)29-11-13-30(14-12-29)25(33)10-5-19-3-7-21(8-4-19)38-39(2,35)36/h3-10,15,22H,11-14,16-17H2,1-2H3,(H,28,32)/f/h28H
InChI_3D	1S/C26H29FN4O7S/c1-18(32)28-16-22-17-31(26(34)37-22)20-6-9-24(23(27)15-20)29-11-13-30(14-12-29)25(33)10-5-19-3-7-21(8-4-19)38-39(2,35)36/h3-10,15,22H,11-14,16-17H2,1-2H3,(H,28,32)/b10-5+/t22-/m0/s1
AuxInfo	1/1/N:24,25,1,2,14,3,5,6,4,15,18,19,20,21,7,26,22,17,8,9,11,23,12,10,16,13,38,30,28,29,27,33,32,31,34,35,36,37,39/E:(3,4)(7,8)(11,12)(13,14)(35,36)/F:m/E:m/CRV:39.6/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s5d6;s7d10;;s8;w14;s15;;;;s18;s19;;s22;s17;;s23;s9s13s22;s10s18s19;s16s20s21;s17s26;d13;d16;d17;;;s13s23;s11;s12;s25d34d35s37;s1;s2;s3;s4;s5;s6;s7;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s30;/rC:2.5965,5.5126,0;3.464,4.0101,0;-.0047,-2.9977,0;-.0046,-1.9976,0;3.4671,6.0152,0;4.3346,4.5127,0;1.7305,-3.0027,0;2.5995,4.5126,0;.8585,-3.5027,0;.8674,-1.4976,0;4.3405,5.5178,0;1.7394,-1.9976,0;1.6625,-5.0941,0;1.7334,4.0126,0;1.7334,3.0126,0;.8674,2.5126,0;-.1977,-9.3578,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.0407,-5.0868,0;.3469,-6.0388,0;-.1001,-10.353,0;5.8561,8.3928,0;.5178,-7.7804,0;.8541,-4.5027,0;.8674,-.4976,0;.8674,1.5126,0;.6154,-8.7757,0;2.6148,-4.7891,0;.0014,3.0126,0;-1.1084,-8.9448,0;6.8561,7.3928,0;4.8561,7.3928,0;1.3471,-6.0478,0;5.8561,6.3928,0;2.6069,-1.5002,0;5.8561,7.3928,0;2.1632,5.762,0;3.4633,3.5101,0;-.4384,-3.2464,0;-.4372,-1.747,0;3.4656,6.5152,0;4.7669,4.2614,0;2.162,-3.2553,0;1.3004,4.2626,0;2.1664,2.7626,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-.2073,-4.6527,0;-.4169,-5.2885,0;-.1427,-6.1404,0;-.5977,-10.4019,0;.3975,-10.3042,0;-.0513,-10.8507,0;5.3561,8.3928,0;6.3561,8.3928,0;5.8561,8.8928,0;.0201,-7.8293,0;1.0154,-7.7316,0;1.0707,-8.9822,0;
Duplicates	CHEMBL107538
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107538.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107538.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107538.sdf