CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103131_p0 (3231)

Formula C₂₅H₂₆F₄N₂O₆S

MW 558.55

InChIKey DZIAVSBVAXBMJQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 66

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.77

logP 6.0979

PSA 125.5

MR 132.13

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -373.47925

PM7_Total_Energy_ev -7604.68475

PM7_Electronic_Energy_ev -67367.66447

PM7_Dipole_Debye 2.31185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.28

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 472.12

PM7_COSMO_Volue_cubic_ang 620.16

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 9.28

PM7_Energy_Gap_ev 8.746

PM7_Global_Hardness_ev 4.373

PM7_Global_Softness_ev 0.228675966155957

PM7_Chemical_Potential_ev -4.907

PM7_Electronigativity_ev 4.907

PM7_Back_Donation_Energy_ev -1.09325

PM7_Electrophilicity_ev 2.7531041619025842

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

SMILES c1cc(ccc1C(c2ccc(cc2)OC(F)F)(C)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O)OC(F)F

Canonical_SMILES FC(Oc1ccc(cc1)C(c1ccc(cc1)OC(F)F)(NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)C)F

InChI 1/C25H26F4N2O6S/c1-25(16-4-8-18(9-5-16)36-23(26)27,17-6-10-19(11-7-17)37-24(28)29)30-14-22(33)15-3-12-21(32)20(13-15)31-38(2,34)35/h3-13,22-24,30-33H,14H2,1-2H3

InChI_3D 1S/C25H26F4N2O6S/c1-25(16-4-8-18(9-5-16)36-23(26)27,17-6-10-19(11-7-17)37-24(28)29)30-14-22(33)15-3-12-21(32)20(13-15)31-38(2,34)35/h3-13,22-24,30-33H,14H2,1-2H3/t22-/m0/s1

AuxInfo 1/0/N:19,20,5,1,2,3,4,6,7,8,9,10,11,21,14,12,13,16,17,15,18,22,23,24,25,34,35,36,37,27,26,30,31,28,29,32,33,38/E:(4,5,6,7)(8,9,10,11)(16,17)(18,19)(23,24)(26,27,28,29)(34,35)(36,37)/CRV:38.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5d11;s11;s6d7;s8d9;s10d15;;;;s14s21;;;s12s13s19;s15;s21s25;;;s18;s22;s16s23;s17s24;s23;s23;s24;s24;s20s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s26;s27;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,-3.9975,0;.8675,-3.9975,0;2.3725,2.3622,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-5.0027,0;.8675,-5.0027,0;2.8751,3.2327,0;3.875,1.4947,0;;0,-3.5,0;2.875,1.4976,0;4.3776,2.3652,0;0,2.0104,0;0,-5.5104,0;3.8802,3.2387,0;-1,-1.75,0;7.1327,4.0892,0;1.5,-.884,0;2,-.0179,0;-.866,3.5104,0;-.866,-7.0104,0;0,-1.75,0;6.1276,2.3601,0;1,-1.75,0;7.4947,2.7221,0;5.7656,3.7272,0;4.3802,4.1047,0;2.866,-.5179,0;0,3.0104,0;0,-6.5104,0;-.366,4.3764,0;-1.7321,4.0104,0;-.366,-7.8764,0;-1.732,-7.5104,0;6.6302,3.2246,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-3.7469,0;1.3002,-3.7469,0;1.8725,2.3615,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,-5.2514,0;1.3012,-5.2514,0;2.6238,3.665,0;4.1244,1.0613,0;-1,-1.25,0;-1.5,-1.75,0;-1,-2.25,0;6.7005,4.3404,0;7.565,3.8379,0;7.384,4.5214,0;1.067,-.634,0;1.933,-1.134,0;1.567,.2321,0;-1.116,3.0774,0;-1.116,-6.5774,0;6.3763,1.9263,0;1.25,-2.183,0;4.1302,4.5377,0;2.866,-1.0179,0;

Duplicates CHEMBL103131_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103131_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103131_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103131_p0.sdf

Formula	C₂₅H₂₆F₄N₂O₆S
MW	558.55
InChIKey	DZIAVSBVAXBMJQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	66
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.77
logP	6.0979
PSA	125.5
MR	132.13
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-373.47925
PM7_Total_Energy_ev	-7604.68475
PM7_Electronic_Energy_ev	-67367.66447
PM7_Dipole_Debye	2.31185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.28
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	472.12
PM7_COSMO_Volue_cubic_ang	620.16
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	9.28
PM7_Energy_Gap_ev	8.746
PM7_Global_Hardness_ev	4.373
PM7_Global_Softness_ev	0.228675966155957
PM7_Chemical_Potential_ev	-4.907
PM7_Electronigativity_ev	4.907
PM7_Back_Donation_Energy_ev	-1.09325
PM7_Electrophilicity_ev	2.7531041619025842
OPENEYE_Name	~{N}-[5-[(1~{R})-2-[1,1-bis[4-(difluoromethoxy)phenyl]ethylamino]-1-hydroxy-ethyl]-2-hydroxy-phenyl]methanesulfonamide
SMILES	c1cc(ccc1C(c2ccc(cc2)OC(F)F)(C)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O)OC(F)F
Canonical_SMILES	FC(Oc1ccc(cc1)C(c1ccc(cc1)OC(F)F)(NC[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)O)C)F
InChI	1/C25H26F4N2O6S/c1-25(16-4-8-18(9-5-16)36-23(26)27,17-6-10-19(11-7-17)37-24(28)29)30-14-22(33)15-3-12-21(32)20(13-15)31-38(2,34)35/h3-13,22-24,30-33H,14H2,1-2H3
InChI_3D	1S/C25H26F4N2O6S/c1-25(16-4-8-18(9-5-16)36-23(26)27,17-6-10-19(11-7-17)37-24(28)29)30-14-22(33)15-3-12-21(32)20(13-15)31-38(2,34)35/h3-13,22-24,30-33H,14H2,1-2H3/t22-/m0/s1
AuxInfo	1/0/N:19,20,5,1,2,3,4,6,7,8,9,10,11,21,14,12,13,16,17,15,18,22,23,24,25,34,35,36,37,27,26,30,31,28,29,32,33,38/E:(4,5,6,7)(8,9,10,11)(16,17)(18,19)(23,24)(26,27,28,29)(34,35)(36,37)/CRV:38.6/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;s2;d3;s4;d5;;s1d2;s3d4;s5d11;s11;s6d7;s8d9;s10d15;;;;s14s21;;;s12s13s19;s15;s21s25;;;s18;s22;s16s23;s17s24;s23;s23;s24;s24;s20s26d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s24;s26;s27;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,-3.9975,0;.8675,-3.9975,0;2.3725,2.3622,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,-5.0027,0;.8675,-5.0027,0;2.8751,3.2327,0;3.875,1.4947,0;;0,-3.5,0;2.875,1.4976,0;4.3776,2.3652,0;0,2.0104,0;0,-5.5104,0;3.8802,3.2387,0;-1,-1.75,0;7.1327,4.0892,0;1.5,-.884,0;2,-.0179,0;-.866,3.5104,0;-.866,-7.0104,0;0,-1.75,0;6.1276,2.3601,0;1,-1.75,0;7.4947,2.7221,0;5.7656,3.7272,0;4.3802,4.1047,0;2.866,-.5179,0;0,3.0104,0;0,-6.5104,0;-.366,4.3764,0;-1.7321,4.0104,0;-.366,-7.8764,0;-1.732,-7.5104,0;6.6302,3.2246,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3001,-3.7469,0;1.3002,-3.7469,0;1.8725,2.3615,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.3012,-5.2514,0;1.3012,-5.2514,0;2.6238,3.665,0;4.1244,1.0613,0;-1,-1.25,0;-1.5,-1.75,0;-1,-2.25,0;6.7005,4.3404,0;7.565,3.8379,0;7.384,4.5214,0;1.067,-.634,0;1.933,-1.134,0;1.567,.2321,0;-1.116,3.0774,0;-1.116,-6.5774,0;6.3763,1.9263,0;1.25,-2.183,0;4.1302,4.5377,0;2.866,-1.0179,0;
Duplicates	CHEMBL103131_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103131_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103131_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103131_p0.sdf