CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105243_s0_t0 (5438)

Formula C₂₅H₁₉F₁₀NO₅

MW 603.43

InChIKey AGEAXLPBKHYYJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.88

logP 5.9811

PSA 82.39

MR 125.327

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -598.83735

PM7_Total_Energy_ev -9645.22342

PM7_Electronic_Energy_ev -77907.63304

PM7_Dipole_Debye 5.52215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.167

PM7_LUMO_Energy_ev -1.271

PM7_COSMO_Area_square_ang 488.96

PM7_COSMO_Volue_cubic_ang 613.81

PM7_Electron_Affinity_ev 1.271

PM7_Ionization_Energy_ev 9.167

PM7_Energy_Gap_ev 7.896

PM7_Global_Hardness_ev 3.948

PM7_Global_Softness_ev 0.25329280648429586

PM7_Chemical_Potential_ev -5.219

PM7_Electronigativity_ev 5.219

PM7_Back_Donation_Energy_ev -0.987

PM7_Electrophilicity_ev 3.4495897922998986

OPENEYE_Name 2-[4-[(1~{R})-1-[3,4-bis(difluoromethoxy)phenyl]-2-[3-(hydroxymethyl)-1-oxido-pyridin-1-ium-4-yl]ethyl]phenyl]-1,1,1,3,3,3-hexafluoro-propan-2-ol

SMILES c1cc(ccc1C(c2ccc(c(c2)OC(F)F)OC(F)F)Cc3cc[n+](cc3CO)[O-])C(C(F)(F)F)(C(F)(F)F)O

Canonical_SMILES OCC1CN(O)CCC1C[C@@H](c1ccc(c(c1)OC(F)F)OC(F)F)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O

InChI 1/C25H19F10NO5/c26-21(27)40-19-6-3-15(10-20(19)41-22(28)29)18(9-14-7-8-36(39)11-16(14)12-37)13-1-4-17(5-2-13)23(38,24(30,31)32)25(33,34)35/h1-8,10-11,18,21-22,37-38H,9,12H2

InChI_3D 1S/C25H25F10NO5/c26-21(27)40-19-6-3-15(10-20(19)41-22(28)29)18(9-14-7-8-36(39)11-16(14)12-37)13-1-4-17(5-2-13)23(38,24(30,31)32)25(33,34)35/h1-6,10,14,16,18,21-22,37-39H,7-9,11-12H2/t14?,16?,18-/m1/s1

AuxInfo 1/0/N:1,2,5,3,4,6,7,9,18,8,10,19,11,14,13,15,12,20,16,17,21,22,23,24,25,32,33,34,35,36,37,38,39,40,41,26,28,29,27,30,31/E:(1,2)(4,5)(24,25)(26,27)(28,29)(30,31,32,33,34,35)/CRV:36.5/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOFFFFFFFFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d7;;s1d2;s3d4;s5d8;s7;s10d14;s6;s8d16;s14;s15;s11s13s18;;;s12;s23;s23;s9d10;s26;s19;s23;s16s21;s17s22;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s22;s28;s29;/rC:-2.2475,-3.6175,0;-2.2475,-1.8825,0;-3.2527,-3.6175,0;-3.2527,-1.8825,0;2.2513,-3.6153,0;3.2513,-3.6197,0;-.8675,.4975,0;2.2539,-1.8802,0;-.8675,1.5027,0;.8675,1.5027,0;-1.75,-2.75,0;-3.7604,-2.75,0;1.75,-2.75,0;;.8675,.4975,0;3.7552,-2.7499,0;3.259,-1.8757,0;0,-1.75,0;1.7328,-.0038,0;0,-2.75,0;5.2513,-3.6225,0;4.7603,-1.0119,0;-5.5104,-2.75,0;-5.5104,-1.75,0;-6.5104,-2.75,0;0,2.0104,0;0,3.0104,0;2.2341,.8615,0;-5.5104,-3.75,0;4.7551,-2.7543,0;3.7603,-1.0104,0;6.1195,-3.1263,0;5.7475,-4.4907,0;4.7617,-.0119,0;5.7603,-1.0133,0;-6.5104,-1.75,0;-4.5104,-1.75,0;-5.5104,-.75,0;-6.5104,-3.75,0;-6.5104,-1.75,0;-7.5104,-2.75,0;-1.9969,-4.0501,0;-1.9969,-1.4499,0;-3.5014,-4.0512,0;-3.5014,-1.4488,0;2.0006,-4.048,0;3.5,-4.0534,0;-1.3001,.2469,0;2.0032,-1.4476,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1.75,0;-.5,-1.75,0;2.1654,-.2544,0;1.4822,-.4364,0;0,-3.25,0;4.8172,-3.8706,0;4.7595,-1.5119,0;2.7341,.8608,0;-5.0774,-4,0;

Duplicates CHEMBL105243_s0_t0;CHEMBL105243_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105243_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105243_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105243_s0_t0.sdf

Formula	C₂₅H₁₉F₁₀NO₅
MW	603.43
InChIKey	AGEAXLPBKHYYJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.88
logP	5.9811
PSA	82.39
MR	125.327
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-598.83735
PM7_Total_Energy_ev	-9645.22342
PM7_Electronic_Energy_ev	-77907.63304
PM7_Dipole_Debye	5.52215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.167
PM7_LUMO_Energy_ev	-1.271
PM7_COSMO_Area_square_ang	488.96
PM7_COSMO_Volue_cubic_ang	613.81
PM7_Electron_Affinity_ev	1.271
PM7_Ionization_Energy_ev	9.167
PM7_Energy_Gap_ev	7.896
PM7_Global_Hardness_ev	3.948
PM7_Global_Softness_ev	0.25329280648429586
PM7_Chemical_Potential_ev	-5.219
PM7_Electronigativity_ev	5.219
PM7_Back_Donation_Energy_ev	-0.987
PM7_Electrophilicity_ev	3.4495897922998986
OPENEYE_Name	2-[4-[(1~{R})-1-[3,4-bis(difluoromethoxy)phenyl]-2-[3-(hydroxymethyl)-1-oxido-pyridin-1-ium-4-yl]ethyl]phenyl]-1,1,1,3,3,3-hexafluoro-propan-2-ol
SMILES	c1cc(ccc1C(c2ccc(c(c2)OC(F)F)OC(F)F)Cc3cc[n+](cc3CO)[O-])C(C(F)(F)F)(C(F)(F)F)O
Canonical_SMILES	OCC1CN(O)CCC1C[C@@H](c1ccc(c(c1)OC(F)F)OC(F)F)c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
InChI	1/C25H19F10NO5/c26-21(27)40-19-6-3-15(10-20(19)41-22(28)29)18(9-14-7-8-36(39)11-16(14)12-37)13-1-4-17(5-2-13)23(38,24(30,31)32)25(33,34)35/h1-8,10-11,18,21-22,37-38H,9,12H2
InChI_3D	1S/C25H25F10NO5/c26-21(27)40-19-6-3-15(10-20(19)41-22(28)29)18(9-14-7-8-36(39)11-16(14)12-37)13-1-4-17(5-2-13)23(38,24(30,31)32)25(33,34)35/h1-6,10,14,16,18,21-22,37-39H,7-9,11-12H2/t14?,16?,18-/m1/s1
AuxInfo	1/0/N:1,2,5,3,4,6,7,9,18,8,10,19,11,14,13,15,12,20,16,17,21,22,23,24,25,32,33,34,35,36,37,38,39,40,41,26,28,29,27,30,31/E:(1,2)(4,5)(24,25)(26,27)(28,29)(30,31,32,33,34,35)/CRV:36.5/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOFFFFFFFFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d7;;s1d2;s3d4;s5d8;s7;s10d14;s6;s8d16;s14;s15;s11s13s18;;;s12;s23;s23;s9d10;s26;s19;s23;s16s21;s17s22;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s22;s28;s29;/rC:-2.2475,-3.6175,0;-2.2475,-1.8825,0;-3.2527,-3.6175,0;-3.2527,-1.8825,0;2.2513,-3.6153,0;3.2513,-3.6197,0;-.8675,.4975,0;2.2539,-1.8802,0;-.8675,1.5027,0;.8675,1.5027,0;-1.75,-2.75,0;-3.7604,-2.75,0;1.75,-2.75,0;;.8675,.4975,0;3.7552,-2.7499,0;3.259,-1.8757,0;0,-1.75,0;1.7328,-.0038,0;0,-2.75,0;5.2513,-3.6225,0;4.7603,-1.0119,0;-5.5104,-2.75,0;-5.5104,-1.75,0;-6.5104,-2.75,0;0,2.0104,0;0,3.0104,0;2.2341,.8615,0;-5.5104,-3.75,0;4.7551,-2.7543,0;3.7603,-1.0104,0;6.1195,-3.1263,0;5.7475,-4.4907,0;4.7617,-.0119,0;5.7603,-1.0133,0;-6.5104,-1.75,0;-4.5104,-1.75,0;-5.5104,-.75,0;-6.5104,-3.75,0;-6.5104,-1.75,0;-7.5104,-2.75,0;-1.9969,-4.0501,0;-1.9969,-1.4499,0;-3.5014,-4.0512,0;-3.5014,-1.4488,0;2.0006,-4.048,0;3.5,-4.0534,0;-1.3001,.2469,0;2.0032,-1.4476,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1.75,0;-.5,-1.75,0;2.1654,-.2544,0;1.4822,-.4364,0;0,-3.25,0;4.8172,-3.8706,0;4.7595,-1.5119,0;2.7341,.8608,0;-5.0774,-4,0;
Duplicates	CHEMBL105243_s0_t0;CHEMBL105243_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105243_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105243_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105243_s0_t0.sdf