CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104988_s0_p0 (5183)

Formula C₂₅H₂₇F₃N₂O₅S

MW 524.56

InChIKey FSWYDOVOAWEOEP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.14

logP 5.8565

PSA 116.27

MR 130.549

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.80283

PM7_Total_Energy_ev -6857.3719

PM7_Electronic_Energy_ev -62794.99039

PM7_Dipole_Debye 4.74002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.085

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 444.28

PM7_COSMO_Volue_cubic_ang 600.29

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 9.085

PM7_Energy_Gap_ev 8.711

PM7_Global_Hardness_ev 4.3555

PM7_Global_Softness_ev 0.22959476523935254

PM7_Chemical_Potential_ev -4.7295

PM7_Electronigativity_ev 4.7295

PM7_Back_Donation_Energy_ev -1.088875

PM7_Electrophilicity_ev 2.56780739869131

OPENEYE_Name ~{N}-[2-hydroxy-5-[(1~{R})-1-hydroxy-2-[[(1~{R})-2-phenyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]amino]ethyl]phenyl]methanesulfonamide

SMILES c1ccc(cc1)CC(c2ccc(cc2)OCC(F)(F)F)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)CN[C@@H](c1ccc(cc1)OCC(F)(F)F)Cc1ccccc1

InChI 1/C25H27F3N2O5S/c1-36(33,34)30-22-14-19(9-12-23(22)31)24(32)15-29-21(13-17-5-3-2-4-6-17)18-7-10-20(11-8-18)35-16-25(26,27)28/h2-12,14,21,24,29-32H,13,15-16H2,1H3

InChI_3D 1S/C25H27F3N2O5S/c1-36(33,34)30-22-14-19(9-12-23(22)31)24(32)15-29-21(13-17-5-3-2-4-6-17)18-7-10-20(11-8-18)35-16-25(26,27)28/h2-12,14,21,24,29-32H,13,15-16H2,1H3/t21-,24+/m1/s1

AuxInfo 1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,20,12,21,22,13,14,15,17,23,16,18,24,25,33,34,35,27,26,30,31,28,29,32,36/E:(3,4)(5,6)(7,8)(10,11)(26,27,28)(33,34)/CRV:36.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;d4s5;s6d7;s8d12;s12;s9d10;s11d16;;s13;;;s14s20;s15s21;s22;s16;s21s23;;;s18;s24;s17s22;s25;s25;s25;s19s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2475,3.1429,0;2.2475,4.8779,0;-1.9975,7.4731,0;3.2527,3.1429,0;3.2527,4.8779,0;-2.5001,8.3436,0;-3.5,6.6056,0;0,2.0104,0;1.75,4.0104,0;-2.5,6.6085,0;-4.0026,7.4761,0;3.7604,4.0104,0;-3.5052,8.3495,0;-6.7475,5.7359,0;0,3.0104,0;-1.5,4.8764,0;5.2604,3.1444,0;0,4.0104,0;-2,5.7425,0;5.7604,2.2784,0;-5.7526,7.4709,0;-1,4.0104,0;-7.1176,7.1009,0;-5.3826,6.106,0;-4.0052,9.2156,0;-2.866,5.2425,0;4.7604,4.0104,0;4.8944,1.7784,0;6.6264,2.7784,0;6.2604,1.4123,0;-6.2501,6.6034,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9969,2.7103,0;1.9969,5.3106,0;-1.4975,7.4723,0;3.5014,2.7092,0;3.5014,5.3116,0;-2.2488,8.7759,0;-3.7494,6.1722,0;-6.3138,5.4872,0;-7.1813,5.9847,0;-6.9962,5.3022,0;.5,3.0104,0;-.5,3.0104,0;-1.067,5.1264,0;-1.933,4.6264,0;5.6934,3.3944,0;4.8274,2.8944,0;0,4.5104,0;-1.567,5.9925,0;-6.0039,7.9032,0;-1.25,3.5774,0;-3.7552,9.6486,0;-2.866,4.7425,0;

Duplicates CHEMBL104988_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104988_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104988_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104988_s0_p0.sdf

Formula	C₂₅H₂₇F₃N₂O₅S
MW	524.56
InChIKey	FSWYDOVOAWEOEP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.14
logP	5.8565
PSA	116.27
MR	130.549
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.80283
PM7_Total_Energy_ev	-6857.3719
PM7_Electronic_Energy_ev	-62794.99039
PM7_Dipole_Debye	4.74002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.085
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	444.28
PM7_COSMO_Volue_cubic_ang	600.29
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	9.085
PM7_Energy_Gap_ev	8.711
PM7_Global_Hardness_ev	4.3555
PM7_Global_Softness_ev	0.22959476523935254
PM7_Chemical_Potential_ev	-4.7295
PM7_Electronigativity_ev	4.7295
PM7_Back_Donation_Energy_ev	-1.088875
PM7_Electrophilicity_ev	2.56780739869131
OPENEYE_Name	~{N}-[2-hydroxy-5-[(1~{R})-1-hydroxy-2-[[(1~{R})-2-phenyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]amino]ethyl]phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CC(c2ccc(cc2)OCC(F)(F)F)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)CN[C@@H](c1ccc(cc1)OCC(F)(F)F)Cc1ccccc1
InChI	1/C25H27F3N2O5S/c1-36(33,34)30-22-14-19(9-12-23(22)31)24(32)15-29-21(13-17-5-3-2-4-6-17)18-7-10-20(11-8-18)35-16-25(26,27)28/h2-12,14,21,24,29-32H,13,15-16H2,1H3
InChI_3D	1S/C25H27F3N2O5S/c1-36(33,34)30-22-14-19(9-12-23(22)31)24(32)15-29-21(13-17-5-3-2-4-6-17)18-7-10-20(11-8-18)35-16-25(26,27)28/h2-12,14,21,24,29-32H,13,15-16H2,1H3/t21-,24+/m1/s1
AuxInfo	1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,20,12,21,22,13,14,15,17,23,16,18,24,25,33,34,35,27,26,30,31,28,29,32,36/E:(3,4)(5,6)(7,8)(10,11)(26,27,28)(33,34)/CRV:36.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;d4s5;s6d7;s8d12;s12;s9d10;s11d16;;s13;;;s14s20;s15s21;s22;s16;s21s23;;;s18;s24;s17s22;s25;s25;s25;s19s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s26;s27;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2475,3.1429,0;2.2475,4.8779,0;-1.9975,7.4731,0;3.2527,3.1429,0;3.2527,4.8779,0;-2.5001,8.3436,0;-3.5,6.6056,0;0,2.0104,0;1.75,4.0104,0;-2.5,6.6085,0;-4.0026,7.4761,0;3.7604,4.0104,0;-3.5052,8.3495,0;-6.7475,5.7359,0;0,3.0104,0;-1.5,4.8764,0;5.2604,3.1444,0;0,4.0104,0;-2,5.7425,0;5.7604,2.2784,0;-5.7526,7.4709,0;-1,4.0104,0;-7.1176,7.1009,0;-5.3826,6.106,0;-4.0052,9.2156,0;-2.866,5.2425,0;4.7604,4.0104,0;4.8944,1.7784,0;6.6264,2.7784,0;6.2604,1.4123,0;-6.2501,6.6034,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9969,2.7103,0;1.9969,5.3106,0;-1.4975,7.4723,0;3.5014,2.7092,0;3.5014,5.3116,0;-2.2488,8.7759,0;-3.7494,6.1722,0;-6.3138,5.4872,0;-7.1813,5.9847,0;-6.9962,5.3022,0;.5,3.0104,0;-.5,3.0104,0;-1.067,5.1264,0;-1.933,4.6264,0;5.6934,3.3944,0;4.8274,2.8944,0;0,4.5104,0;-1.567,5.9925,0;-6.0039,7.9032,0;-1.25,3.5774,0;-3.7552,9.6486,0;-2.866,4.7425,0;
Duplicates	CHEMBL104988_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104988_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104988_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104988_s0_p0.sdf