CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103117_s0_p0 (3214)

Formula C₂₄H₂₅F₃N₂O₅S

MW 510.53

InChIKey LTTRPGNJRAQBTP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

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 3.96

logP 5.814

PSA 116.27

MR 125.742

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.43896

PM7_Total_Energy_ev -6707.74408

PM7_Electronic_Energy_ev -59530.68032

PM7_Dipole_Debye 6.27782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -0.381

PM7_COSMO_Area_square_ang 436.41

PM7_COSMO_Volue_cubic_ang 579.52

PM7_Electron_Affinity_ev 0.381

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 8.785

PM7_Global_Hardness_ev 4.3925

PM7_Global_Softness_ev 0.22766078542970974

PM7_Chemical_Potential_ev -4.7735

PM7_Electronigativity_ev 4.7735

PM7_Back_Donation_Energy_ev -1.098125

PM7_Electrophilicity_ev 2.593773733636881

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

SMILES c1ccc(cc1)CC(c2ccc(cc2)OC(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)OC(F)(F)F)Cc1ccccc1

InChI 1/C24H25F3N2O5S/c1-35(32,33)29-21-14-18(9-12-22(21)30)23(31)15-28-20(13-16-5-3-2-4-6-16)17-7-10-19(11-8-17)34-24(25,26)27/h2-12,14,20,23,28-31H,13,15H2,1H3

InChI_3D 1S/C24H25F3N2O5S/c1-35(32,33)29-21-14-18(9-12-22(21)30)23(31)15-28-20(13-16-5-3-2-4-6-16)17-7-10-19(11-8-17)34-24(25,26)27/h2-12,14,20,23,28-31H,13,15H2,1H3/t20-,23+/m1/s1

AuxInfo 1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,20,12,21,13,14,15,17,22,16,18,23,24,32,33,34,26,25,29,30,27,28,31,35/E:(3,4)(5,6)(7,8)(10,11)(25,26,27)(32,33)/CRV:35.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;d4s5;s6d7;s8d12;s12;s9d10;s11d16;;s13;;s14s20;s15s21;;s16;s21s22;;;s18;s23;s17s24;s24;s24;s24;s19s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s23;s25;s26;s29;s30;/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;0,4.0104,0;-2,5.7425,0;6.0104,3.1444,0;-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;5.5104,4.0104,0;5.1444,2.6444,0;6.8764,3.6444,0;6.5104,2.2784,0;-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;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 CHEMBL103117_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103117_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103117_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103117_s0_p0.sdf

Formula	C₂₄H₂₅F₃N₂O₅S
MW	510.53
InChIKey	LTTRPGNJRAQBTP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
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	3.96
logP	5.814
PSA	116.27
MR	125.742
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.43896
PM7_Total_Energy_ev	-6707.74408
PM7_Electronic_Energy_ev	-59530.68032
PM7_Dipole_Debye	6.27782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-0.381
PM7_COSMO_Area_square_ang	436.41
PM7_COSMO_Volue_cubic_ang	579.52
PM7_Electron_Affinity_ev	0.381
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	8.785
PM7_Global_Hardness_ev	4.3925
PM7_Global_Softness_ev	0.22766078542970974
PM7_Chemical_Potential_ev	-4.7735
PM7_Electronigativity_ev	4.7735
PM7_Back_Donation_Energy_ev	-1.098125
PM7_Electrophilicity_ev	2.593773733636881
OPENEYE_Name	~{N}-[2-hydroxy-5-[(1~{R})-1-hydroxy-2-[[(1~{R})-2-phenyl-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]ethyl]phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CC(c2ccc(cc2)OC(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)OC(F)(F)F)Cc1ccccc1
InChI	1/C24H25F3N2O5S/c1-35(32,33)29-21-14-18(9-12-22(21)30)23(31)15-28-20(13-16-5-3-2-4-6-16)17-7-10-19(11-8-17)34-24(25,26)27/h2-12,14,20,23,28-31H,13,15H2,1H3
InChI_3D	1S/C24H25F3N2O5S/c1-35(32,33)29-21-14-18(9-12-22(21)30)23(31)15-28-20(13-16-5-3-2-4-6-16)17-7-10-19(11-8-17)34-24(25,26)27/h2-12,14,20,23,28-31H,13,15H2,1H3/t20-,23+/m1/s1
AuxInfo	1/0/N:19,1,2,3,4,5,6,7,8,9,10,11,20,12,21,13,14,15,17,22,16,18,23,24,32,33,34,26,25,29,30,27,28,31,35/E:(3,4)(5,6)(7,8)(10,11)(25,26,27)(32,33)/CRV:35.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;d8;;d4s5;s6d7;s8d12;s12;s9d10;s11d16;;s13;;s14s20;s15s21;;s16;s21s22;;;s18;s23;s17s24;s24;s24;s24;s19s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s23;s25;s26;s29;s30;/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;0,4.0104,0;-2,5.7425,0;6.0104,3.1444,0;-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;5.5104,4.0104,0;5.1444,2.6444,0;6.8764,3.6444,0;6.5104,2.2784,0;-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;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	CHEMBL103117_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103117_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103117_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103117_s0_p0.sdf