CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103131_p7 (3232)

Formula C₂₅H₂₇F₄N₂O₆S

MW 559.56

InChIKey DZIAVSBVAXBMJQ-DLWSWJRGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.77

logP 4.6808

PSA 130.08

MR 133.388

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.20173

PM7_Total_Energy_ev -7611.86513

PM7_Electronic_Energy_ev -65818.82111

PM7_Dipole_Debye 11.33726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.798

PM7_LUMO_Energy_ev -3.661

PM7_COSMO_Area_square_ang 500.45

PM7_COSMO_Volue_cubic_ang 609.81

PM7_Electron_Affinity_ev 3.661

PM7_Ionization_Energy_ev 11.798

PM7_Energy_Gap_ev 8.137

PM7_Global_Hardness_ev 4.0685

PM7_Global_Softness_ev 0.24579083200196633

PM7_Chemical_Potential_ev -7.7295

PM7_Electronigativity_ev 7.7295

PM7_Back_Donation_Energy_ev -1.017125

PM7_Electrophilicity_ev 7.342407551923313

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

SMILES c1cc(ccc1C(c2ccc(cc2)OC(F)F)(C)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O)OC(F)F

Canonical_SMILES FC(Oc1ccc(cc1)C(c1ccc(cc1)OC(F)F)([NH2+]C[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/p+1/fC25H27F4N2O6S/h30H/q+1

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/p+1/t22-/m0/s1

AuxInfo 1/1/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)/F:m/E:m/CRV:38.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-4.4975,-2.6175,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;-5.5027,-2.6175,0;-4.4975,-.8825,0;;0,-3.5,0;-4,-1.75,0;-5.5027,-.8825,0;0,2.0104,0;0,-5.5104,0;-6.0104,-1.75,0;1,-1.75,0;-8.3732,.6415,0;-2,-1.75,0;-3,-1.75,0;-.866,3.5104,0;.866,-7.0104,0;0,-1.75,0;-6.3732,.6356,0;-1,-1.75,0;-7.3703,1.6386,0;-7.3762,-.3614,0;-7.0104,-1.75,0;-3,-.75,0;0,3.0104,0;0,-6.5104,0;-.366,4.3764,0;-1.7321,4.0104,0;.366,-7.8764,0;1.7321,-7.5104,0;-7.3732,.6386,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;-4.2469,-3.0502,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;-5.7514,-3.0512,0;-4.2469,-.4499,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-8.3747,.1415,0;-8.3717,1.1415,0;-8.8732,.643,0;-2,-1.25,0;-2,-2.25,0;-3,-2.25,0;-1.116,3.0774,0;1.116,-6.5774,0;-6.1219,1.0679,0;-1,-1.25,0;-7.2604,-2.183,0;-2.567,-.5,0;-1,-2.25,0;

Duplicates CHEMBL103131_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103131_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103131_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103131_p7.sdf

Formula	C₂₅H₂₇F₄N₂O₆S
MW	559.56
InChIKey	DZIAVSBVAXBMJQ-DLWSWJRGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.77
logP	4.6808
PSA	130.08
MR	133.388
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.20173
PM7_Total_Energy_ev	-7611.86513
PM7_Electronic_Energy_ev	-65818.82111
PM7_Dipole_Debye	11.33726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.798
PM7_LUMO_Energy_ev	-3.661
PM7_COSMO_Area_square_ang	500.45
PM7_COSMO_Volue_cubic_ang	609.81
PM7_Electron_Affinity_ev	3.661
PM7_Ionization_Energy_ev	11.798
PM7_Energy_Gap_ev	8.137
PM7_Global_Hardness_ev	4.0685
PM7_Global_Softness_ev	0.24579083200196633
PM7_Chemical_Potential_ev	-7.7295
PM7_Electronigativity_ev	7.7295
PM7_Back_Donation_Energy_ev	-1.017125
PM7_Electrophilicity_ev	7.342407551923313
OPENEYE_Name	1,1-bis[4-(difluoromethoxy)phenyl]ethyl-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]ammonium
SMILES	c1cc(ccc1C(c2ccc(cc2)OC(F)F)(C)[NH2+]CC(c3ccc(c(c3)NS(=O)(=O)C)O)O)OC(F)F
Canonical_SMILES	FC(Oc1ccc(cc1)C(c1ccc(cc1)OC(F)F)([NH2+]C[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/p+1/fC25H27F4N2O6S/h30H/q+1
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/p+1/t22-/m0/s1
AuxInfo	1/1/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)/F:m/E:m/CRV:38.6/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s27;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-3.9975,0;-.8675,-3.9975,0;-4.4975,-2.6175,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-5.0027,0;-.8675,-5.0027,0;-5.5027,-2.6175,0;-4.4975,-.8825,0;;0,-3.5,0;-4,-1.75,0;-5.5027,-.8825,0;0,2.0104,0;0,-5.5104,0;-6.0104,-1.75,0;1,-1.75,0;-8.3732,.6415,0;-2,-1.75,0;-3,-1.75,0;-.866,3.5104,0;.866,-7.0104,0;0,-1.75,0;-6.3732,.6356,0;-1,-1.75,0;-7.3703,1.6386,0;-7.3762,-.3614,0;-7.0104,-1.75,0;-3,-.75,0;0,3.0104,0;0,-6.5104,0;-.366,4.3764,0;-1.7321,4.0104,0;.366,-7.8764,0;1.7321,-7.5104,0;-7.3732,.6386,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.7469,0;-1.3001,-3.7469,0;-4.2469,-3.0502,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-5.2514,0;-1.3012,-5.2514,0;-5.7514,-3.0512,0;-4.2469,-.4499,0;1,-1.25,0;1,-2.25,0;1.5,-1.75,0;-8.3747,.1415,0;-8.3717,1.1415,0;-8.8732,.643,0;-2,-1.25,0;-2,-2.25,0;-3,-2.25,0;-1.116,3.0774,0;1.116,-6.5774,0;-6.1219,1.0679,0;-1,-1.25,0;-7.2604,-2.183,0;-2.567,-.5,0;-1,-2.25,0;
Duplicates	CHEMBL103131_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103131_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103131_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103131_p7.sdf