CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192464 (2534850)

Formula C₂₇H₂₅F₃N₆O₃S

MW 570.59

InChIKey AJZGLMUSYBMJBA-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 40

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.41

logP 4.8766

PSA 122.9

MR 153.557

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.49065

PM7_Total_Energy_ev -7229.53125

PM7_Electronic_Energy_ev -65094.26833

PM7_Dipole_Debye 5.25546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.745

PM7_LUMO_Energy_ev -1.57

PM7_COSMO_Area_square_ang 517.32

PM7_COSMO_Volue_cubic_ang 628.09

PM7_Electron_Affinity_ev 1.57

PM7_Ionization_Energy_ev 8.745

PM7_Energy_Gap_ev 7.175

PM7_Global_Hardness_ev 3.5875

PM7_Global_Softness_ev 0.2787456445993031

PM7_Chemical_Potential_ev -5.1575

PM7_Electronigativity_ev 5.1575

PM7_Back_Donation_Energy_ev -0.896875

PM7_Electrophilicity_ev 3.7072900696864113

OPENEYE_Name (4~{S})-3-[2-[(2~{R},4~{S})-4-[4-(1~{H}-benzimidazol-2-yl)-2-(trifluoromethyl)thiazol-5-yl]-2-methyl-piperazin-1-yl]-2-oxo-ethyl]-4-phenyl-oxazolidin-2-one

SMILES c1ccc(cc1)C2COC(=O)N2CC(=O)N3CCN(CC3C)c4c(nc(s4)C(F)(F)F)c5nc6ccccc6[nH]5

Canonical_SMILES O=C(N1CCN(C[C@H]1C)c1sc(nc1c1nc2c([nH]1)cccc2)C(F)(F)F)CN1C(=O)OC[C@@H]1c1ccccc1

InChI 1/C27H25F3N6O3S/c1-16-13-34(11-12-35(16)21(37)14-36-20(15-39-26(36)38)17-7-3-2-4-8-17)24-22(33-25(40-24)27(28,29)30)23-31-18-9-5-6-10-19(18)32-23/h2-10,16,20H,11-15H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C27H25F3N6O3S/c1-16-13-34(11-12-35(16)21(37)14-36-20(15-39-26(36)38)17-7-3-2-4-8-17)24-22(33-25(40-24)27(28,29)30)23-31-18-9-5-6-10-19(18)32-23/h2-10,16,20H,11-15H2,1H3,(H,31,32)/t16-,20-/m1/s1

AuxInfo 1/1/N:25,1,2,3,4,5,6,7,8,9,19,20,21,26,22,24,10,11,12,23,18,13,15,14,16,17,27,37,38,39,28,30,29,31,33,32,35,34,36,40/E:(3,4)(5,6)(7,8)(9,10)(18,19)(28,29,30)(31,32)/F:25,1,2,3,5,4,6,7,9,8,19,20,21,26,22,24,10,12,11,23,18,13,15,14,16,17,27,37,38,39,30,28,29,31,33,32,35,34,36,40/E:(3,4)(7,8)(28,29,30)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;d13;s13;;;;;s19;;;s10s22;s21;s24;s18;s16;s11d15;s13d16;s12s15;s14s19s21;s17s23s26;s18s20s24;d17;d18;s17s22;s27;s27;s27;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s30;/rC:.2413,-9.8344,0;-.5023,-9.1657,0;1.194,-9.5303,0;;0,1.0058,0;-.2911,-8.1829,0;1.4052,-8.5475,0;.868,-.4979,0;.868,1.5137,0;.6637,-7.8689,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;4.8747,-.306,0;3.2858,.5022,0;5.8284,1.0031,0;.6968,-4.571,0;3.3962,-4.8307,0;3.5851,-1.4601,0;3.2729,-2.4155,0;5.2341,-1.9989,0;.0373,-6.0503,0;1.0315,-6.1579,0;4.9219,-2.9543,0;4.959,-3.9536,0;2.4178,-5.037,0;6.6373,1.5909,0;2.6938,-.3126,0;4.8754,1.3117,0;2.6938,1.3168,0;4.5641,-1.2565,0;1.4393,-5.2433,0;3.9398,-3.1673,0;.8031,-3.5767,0;4.0641,-5.575,0;-.1735,-5.0725,0;7.2252,.782,0;6.0495,2.3999,0;7.4463,2.1788,0;5.8275,-.0013,0;.1362,-10.3232,0;-.978,-9.3198,0;1.5643,-9.8662,0;-.4327,-.2506,0;-.4337,1.2545,0;-.6629,-7.8486,0;1.8815,-8.3955,0;.8677,-.9979,0;.868,2.0137,0;3.5694,-.9603,0;3.0901,-1.3892,0;2.8323,-2.1792,0;2.9629,-2.8078,0;5.6754,-2.234,0;5.5418,-1.6048,0;.0367,-6.5503,0;-.4599,-6.103,0;1.5068,-6.3131,0;5.4171,-3.0238,0;4.4593,-3.9722,0;4.9776,-4.4533,0;5.4587,-3.9351,0;2.5209,-5.5263,0;2.3146,-4.5478,0;2.8483,1.7923,0;

Duplicates CHEMBL5192464

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192464.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192464.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192464.sdf

Formula	C₂₇H₂₅F₃N₆O₃S
MW	570.59
InChIKey	AJZGLMUSYBMJBA-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	40
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.41
logP	4.8766
PSA	122.9
MR	153.557
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.49065
PM7_Total_Energy_ev	-7229.53125
PM7_Electronic_Energy_ev	-65094.26833
PM7_Dipole_Debye	5.25546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.745
PM7_LUMO_Energy_ev	-1.57
PM7_COSMO_Area_square_ang	517.32
PM7_COSMO_Volue_cubic_ang	628.09
PM7_Electron_Affinity_ev	1.57
PM7_Ionization_Energy_ev	8.745
PM7_Energy_Gap_ev	7.175
PM7_Global_Hardness_ev	3.5875
PM7_Global_Softness_ev	0.2787456445993031
PM7_Chemical_Potential_ev	-5.1575
PM7_Electronigativity_ev	5.1575
PM7_Back_Donation_Energy_ev	-0.896875
PM7_Electrophilicity_ev	3.7072900696864113
OPENEYE_Name	(4~{S})-3-[2-[(2~{R},4~{S})-4-[4-(1~{H}-benzimidazol-2-yl)-2-(trifluoromethyl)thiazol-5-yl]-2-methyl-piperazin-1-yl]-2-oxo-ethyl]-4-phenyl-oxazolidin-2-one
SMILES	c1ccc(cc1)C2COC(=O)N2CC(=O)N3CCN(CC3C)c4c(nc(s4)C(F)(F)F)c5nc6ccccc6[nH]5
Canonical_SMILES	O=C(N1CCN(C[C@H]1C)c1sc(nc1c1nc2c([nH]1)cccc2)C(F)(F)F)CN1C(=O)OC[C@@H]1c1ccccc1
InChI	1/C27H25F3N6O3S/c1-16-13-34(11-12-35(16)21(37)14-36-20(15-39-26(36)38)17-7-3-2-4-8-17)24-22(33-25(40-24)27(28,29)30)23-31-18-9-5-6-10-19(18)32-23/h2-10,16,20H,11-15H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C27H25F3N6O3S/c1-16-13-34(11-12-35(16)21(37)14-36-20(15-39-26(36)38)17-7-3-2-4-8-17)24-22(33-25(40-24)27(28,29)30)23-31-18-9-5-6-10-19(18)32-23/h2-10,16,20H,11-15H2,1H3,(H,31,32)/t16-,20-/m1/s1
AuxInfo	1/1/N:25,1,2,3,4,5,6,7,8,9,19,20,21,26,22,24,10,11,12,23,18,13,15,14,16,17,27,37,38,39,28,30,29,31,33,32,35,34,36,40/E:(3,4)(5,6)(7,8)(9,10)(18,19)(28,29,30)(31,32)/F:25,1,2,3,5,4,6,7,9,8,19,20,21,26,22,24,10,12,11,23,18,13,15,14,16,17,27,37,38,39,30,28,29,31,33,32,35,34,36,40/E:(3,4)(7,8)(28,29,30)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;d13;s13;;;;;s19;;;s10s22;s21;s24;s18;s16;s11d15;s13d16;s12s15;s14s19s21;s17s23s26;s18s20s24;d17;d18;s17s22;s27;s27;s27;s14s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s25;s25;s26;s26;s30;/rC:.2413,-9.8344,0;-.5023,-9.1657,0;1.194,-9.5303,0;;0,1.0058,0;-.2911,-8.1829,0;1.4052,-8.5475,0;.868,-.4979,0;.868,1.5137,0;.6637,-7.8689,0;1.736,-.0013,0;1.736,1.0058,0;4.2858,.5023,0;4.8747,-.306,0;3.2858,.5022,0;5.8284,1.0031,0;.6968,-4.571,0;3.3962,-4.8307,0;3.5851,-1.4601,0;3.2729,-2.4155,0;5.2341,-1.9989,0;.0373,-6.0503,0;1.0315,-6.1579,0;4.9219,-2.9543,0;4.959,-3.9536,0;2.4178,-5.037,0;6.6373,1.5909,0;2.6938,-.3126,0;4.8754,1.3117,0;2.6938,1.3168,0;4.5641,-1.2565,0;1.4393,-5.2433,0;3.9398,-3.1673,0;.8031,-3.5767,0;4.0641,-5.575,0;-.1735,-5.0725,0;7.2252,.782,0;6.0495,2.3999,0;7.4463,2.1788,0;5.8275,-.0013,0;.1362,-10.3232,0;-.978,-9.3198,0;1.5643,-9.8662,0;-.4327,-.2506,0;-.4337,1.2545,0;-.6629,-7.8486,0;1.8815,-8.3955,0;.8677,-.9979,0;.868,2.0137,0;3.5694,-.9603,0;3.0901,-1.3892,0;2.8323,-2.1792,0;2.9629,-2.8078,0;5.6754,-2.234,0;5.5418,-1.6048,0;.0367,-6.5503,0;-.4599,-6.103,0;1.5068,-6.3131,0;5.4171,-3.0238,0;4.4593,-3.9722,0;4.9776,-4.4533,0;5.4587,-3.9351,0;2.5209,-5.5263,0;2.3146,-4.5478,0;2.8483,1.7923,0;
Duplicates	CHEMBL5192464
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192464.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192464.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192464.sdf