CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104905_p0 (5096)

Formula C₂₅H₂₈F₂N₂O₅S

MW 506.57

InChIKey XFXOEBPBGTXXDH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 35

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 3.31

logP 5.8252

PSA 116.27

MR 130.619

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.54026

PM7_Total_Energy_ev -6405.2573

PM7_Electronic_Energy_ev -59541.76434

PM7_Dipole_Debye 7.38296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -0.515

PM7_COSMO_Area_square_ang 440.15

PM7_COSMO_Volue_cubic_ang 597.15

PM7_Electron_Affinity_ev 0.515

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 8.569

PM7_Global_Hardness_ev 4.2845

PM7_Global_Softness_ev 0.2333994631812347

PM7_Chemical_Potential_ev -4.7995

PM7_Electronigativity_ev 4.7995

PM7_Back_Donation_Energy_ev -1.071125

PM7_Electrophilicity_ev 2.6882016863111216

OPENEYE_Name ~{N}-[5-[(1~{R})-2-[[(1~{R})-1-[4-(difluoromethoxy)-3-methyl-phenyl]-2-phenyl-ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide

SMILES c1ccc(cc1)CC(c2ccc(c(c2)C)OC(F)F)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES FC(Oc1ccc(cc1C)[C@@H](Cc1ccccc1)NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)F

InChI 1/C25H28F2N2O5S/c1-16-12-18(9-11-24(16)34-25(26)27)20(13-17-6-4-3-5-7-17)28-15-23(31)19-8-10-22(30)21(14-19)29-35(2,32)33/h3-12,14,20,23,25,28-31H,13,15H2,1-2H3

InChI_3D 1S/C25H28F2N2O5S/c1-16-12-18(9-11-24(16)34-25(26)27)20(13-17-6-4-3-5-7-17)28-15-23(31)19-8-10-22(30)21(14-19)29-35(2,32)33/h3-12,14,20,23,25,28-31H,13,15H2,1-2H3/t20-,23+/m1/s1

AuxInfo 1/0/N:19,20,1,2,3,4,5,7,6,9,8,10,21,11,22,15,12,13,14,23,16,18,24,17,25,33,34,27,26,30,31,28,29,32,35/E:(4,5)(6,7)(26,27)(32,33)/CRV:35.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7;;;d4s5;s6d10;s7d11;s10;s11;s8d15;s9d16;s15;;s12;;s13s21;s14s22;;s16;s22s23;;;s18;s24;s17s25;s25;s25;s20s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2475,3.8779,0;1.5952,6.5104,0;-4.2527,3.8779,0;2.4657,7.013,0;-3.2475,2.1429,0;2.4627,5.0079,0;0,2.0104,0;-2.75,3.0104,0;1.5981,5.5104,0;-4.2527,2.1429,0;3.3332,5.5105,0;-4.7604,3.0104,0;3.3391,6.5156,0;-4.7501,1.2754,0;4.8403,2.631,0;0,3.0104,0;-.134,4.5104,0;-1,3.0104,0;.7321,5.0104,0;-6.2604,3.8764,0;4.8462,4.631,0;-1,4.0104,0;5.8432,3.6281,0;3.8432,3.634,0;4.2052,7.0156,0;.2321,5.8764,0;-5.7604,3.0104,0;-7.1264,3.3764,0;-6.7604,4.7424,0;4.8432,3.631,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9969,4.3105,0;1.1618,6.7598,0;-4.5014,4.3116,0;2.4642,7.513,0;-2.9969,1.7102,0;2.4619,4.5079,0;-5.1839,1.5241,0;-4.3164,1.0267,0;-4.9989,.8417,0;4.3403,2.6325,0;5.3403,2.6295,0;4.8388,2.131,0;0,3.5104,0;.5,3.0104,0;-.384,4.9434,0;.116,4.0774,0;-1,2.5104,0;.9821,4.5774,0;-5.8274,4.1264,0;5.2799,4.8797,0;-1.433,4.2604,0;4.2052,7.5156,0;-.2679,5.8764,0;

Duplicates CHEMBL104905_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104905_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104905_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104905_p0.sdf

Formula	C₂₅H₂₈F₂N₂O₅S
MW	506.57
InChIKey	XFXOEBPBGTXXDH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	35
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	3.31
logP	5.8252
PSA	116.27
MR	130.619
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.54026
PM7_Total_Energy_ev	-6405.2573
PM7_Electronic_Energy_ev	-59541.76434
PM7_Dipole_Debye	7.38296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-0.515
PM7_COSMO_Area_square_ang	440.15
PM7_COSMO_Volue_cubic_ang	597.15
PM7_Electron_Affinity_ev	0.515
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	8.569
PM7_Global_Hardness_ev	4.2845
PM7_Global_Softness_ev	0.2333994631812347
PM7_Chemical_Potential_ev	-4.7995
PM7_Electronigativity_ev	4.7995
PM7_Back_Donation_Energy_ev	-1.071125
PM7_Electrophilicity_ev	2.6882016863111216
OPENEYE_Name	~{N}-[5-[(1~{R})-2-[[(1~{R})-1-[4-(difluoromethoxy)-3-methyl-phenyl]-2-phenyl-ethyl]amino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CC(c2ccc(c(c2)C)OC(F)F)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	FC(Oc1ccc(cc1C)[C@@H](Cc1ccccc1)NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)F
InChI	1/C25H28F2N2O5S/c1-16-12-18(9-11-24(16)34-25(26)27)20(13-17-6-4-3-5-7-17)28-15-23(31)19-8-10-22(30)21(14-19)29-35(2,32)33/h3-12,14,20,23,25,28-31H,13,15H2,1-2H3
InChI_3D	1S/C25H28F2N2O5S/c1-16-12-18(9-11-24(16)34-25(26)27)20(13-17-6-4-3-5-7-17)28-15-23(31)19-8-10-22(30)21(14-19)29-35(2,32)33/h3-12,14,20,23,25,28-31H,13,15H2,1-2H3/t20-,23+/m1/s1
AuxInfo	1/0/N:19,20,1,2,3,4,5,7,6,9,8,10,21,11,22,15,12,13,14,23,16,18,24,17,25,33,34,27,26,30,31,28,29,32,35/E:(4,5)(6,7)(26,27)(32,33)/CRV:35.6/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d7;;;d4s5;s6d10;s7d11;s10;s11;s8d15;s9d16;s15;;s12;;s13s21;s14s22;;s16;s22s23;;;s18;s24;s17s25;s25;s25;s20s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.2475,3.8779,0;1.5952,6.5104,0;-4.2527,3.8779,0;2.4657,7.013,0;-3.2475,2.1429,0;2.4627,5.0079,0;0,2.0104,0;-2.75,3.0104,0;1.5981,5.5104,0;-4.2527,2.1429,0;3.3332,5.5105,0;-4.7604,3.0104,0;3.3391,6.5156,0;-4.7501,1.2754,0;4.8403,2.631,0;0,3.0104,0;-.134,4.5104,0;-1,3.0104,0;.7321,5.0104,0;-6.2604,3.8764,0;4.8462,4.631,0;-1,4.0104,0;5.8432,3.6281,0;3.8432,3.634,0;4.2052,7.0156,0;.2321,5.8764,0;-5.7604,3.0104,0;-7.1264,3.3764,0;-6.7604,4.7424,0;4.8432,3.631,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.9969,4.3105,0;1.1618,6.7598,0;-4.5014,4.3116,0;2.4642,7.513,0;-2.9969,1.7102,0;2.4619,4.5079,0;-5.1839,1.5241,0;-4.3164,1.0267,0;-4.9989,.8417,0;4.3403,2.6325,0;5.3403,2.6295,0;4.8388,2.131,0;0,3.5104,0;.5,3.0104,0;-.384,4.9434,0;.116,4.0774,0;-1,2.5104,0;.9821,4.5774,0;-5.8274,4.1264,0;5.2799,4.8797,0;-1.433,4.2604,0;4.2052,7.5156,0;-.2679,5.8764,0;
Duplicates	CHEMBL104905_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104905_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104905_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104905_p0.sdf