CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104988_s0_p7 (5184)

Formula C₂₅H₂₈F₃N₂O₅S

MW 525.57

InChIKey FSWYDOVOAWEOEP-RVNJUUGFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.14

logP 4.4394

PSA 120.85

MR 131.807

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.61315

PM7_Total_Energy_ev -6864.74843

PM7_Electronic_Energy_ev -63356.69111

PM7_Dipole_Debye 13.73957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.02

PM7_LUMO_Energy_ev -3.691

PM7_COSMO_Area_square_ang 441.43

PM7_COSMO_Volue_cubic_ang 595.25

PM7_Electron_Affinity_ev 3.691

PM7_Ionization_Energy_ev 12.02

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -7.8555

PM7_Electronigativity_ev 7.8555

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 7.408918267499099

OPENEYE_Name [(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]-[(1~{R})-2-phenyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]ammonium

SMILES c1ccc(cc1)CC(c2ccc(cc2)OCC(F)(F)F)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+][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/p+1/fC25H28F3N2O5S/h29H/q+1

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/p+1/t21-,24+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:36.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2475,4.8779,0;2.2475,3.1429,0;-.8675,8.5079,0;3.2527,4.8779,0;3.2527,3.1429,0;-.8675,9.5131,0;.8675,8.5079,0;0,2.0104,0;1.75,4.0104,0;0,8.0104,0;.8675,9.5131,0;3.7604,4.0104,0;0,10.0208,0;2.3915,12.3836,0;0,3.0104,0;0,6.0104,0;5.2604,4.8764,0;0,4.0104,0;0,7.0104,0;5.7604,5.7425,0;2.3856,10.3836,0;0,5.0104,0;3.3886,11.3807,0;1.3886,11.3866,0;0,11.0208,0;1,7.0104,0;4.7604,4.0104,0;4.8944,6.2425,0;6.6264,5.2425,0;6.2604,6.6085,0;2.3886,11.3836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9969,5.3105,0;1.9969,2.7102,0;-1.3002,8.2573,0;3.5014,5.3116,0;3.5014,2.7092,0;-1.3013,9.7618,0;1.3001,8.2573,0;1.8915,12.3851,0;2.8915,12.3821,0;2.393,12.8836,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;5.6934,4.6264,0;4.8274,5.1264,0;-.5,4.0104,0;-.5,7.0104,0;2.8179,10.1323,0;.5,5.0104,0;-.433,11.2708,0;1.25,6.5774,0;-.5,5.0104,0;

Duplicates CHEMBL104988_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104988_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104988_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104988_s0_p7.sdf

Formula	C₂₅H₂₈F₃N₂O₅S
MW	525.57
InChIKey	FSWYDOVOAWEOEP-RVNJUUGFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.14
logP	4.4394
PSA	120.85
MR	131.807
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.61315
PM7_Total_Energy_ev	-6864.74843
PM7_Electronic_Energy_ev	-63356.69111
PM7_Dipole_Debye	13.73957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.02
PM7_LUMO_Energy_ev	-3.691
PM7_COSMO_Area_square_ang	441.43
PM7_COSMO_Volue_cubic_ang	595.25
PM7_Electron_Affinity_ev	3.691
PM7_Ionization_Energy_ev	12.02
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-7.8555
PM7_Electronigativity_ev	7.8555
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	7.408918267499099
OPENEYE_Name	[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]-[(1~{R})-2-phenyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]ammonium
SMILES	c1ccc(cc1)CC(c2ccc(cc2)OCC(F)(F)F)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	O[C@H](c1ccc(c(c1)NS(=O)(=O)C)O)C[NH2+][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/p+1/fC25H28F3N2O5S/h29H/q+1
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/p+1/t21-,24+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:36.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2475,4.8779,0;2.2475,3.1429,0;-.8675,8.5079,0;3.2527,4.8779,0;3.2527,3.1429,0;-.8675,9.5131,0;.8675,8.5079,0;0,2.0104,0;1.75,4.0104,0;0,8.0104,0;.8675,9.5131,0;3.7604,4.0104,0;0,10.0208,0;2.3915,12.3836,0;0,3.0104,0;0,6.0104,0;5.2604,4.8764,0;0,4.0104,0;0,7.0104,0;5.7604,5.7425,0;2.3856,10.3836,0;0,5.0104,0;3.3886,11.3807,0;1.3886,11.3866,0;0,11.0208,0;1,7.0104,0;4.7604,4.0104,0;4.8944,6.2425,0;6.6264,5.2425,0;6.2604,6.6085,0;2.3886,11.3836,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9969,5.3105,0;1.9969,2.7102,0;-1.3002,8.2573,0;3.5014,5.3116,0;3.5014,2.7092,0;-1.3013,9.7618,0;1.3001,8.2573,0;1.8915,12.3851,0;2.8915,12.3821,0;2.393,12.8836,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;-.5,6.0104,0;5.6934,4.6264,0;4.8274,5.1264,0;-.5,4.0104,0;-.5,7.0104,0;2.8179,10.1323,0;.5,5.0104,0;-.433,11.2708,0;1.25,6.5774,0;-.5,5.0104,0;
Duplicates	CHEMBL104988_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104988_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104988_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104988_s0_p7.sdf