CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103859_s0_t0 (3974)

Formula C₂₆H₂₁F₁₀NO₄

MW 601.45

InChIKey MPNBSKGQXGGEAA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 41

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.37

logP 7.3988

PSA 62.16

MR 128.972

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -570.58353

PM7_Total_Energy_ev -9500.22005

PM7_Electronic_Energy_ev -77748.49026

PM7_Dipole_Debye 1.81617

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.166

PM7_LUMO_Energy_ev -1.204

PM7_COSMO_Area_square_ang 491.04

PM7_COSMO_Volue_cubic_ang 617.73

PM7_Electron_Affinity_ev 1.204

PM7_Ionization_Energy_ev 9.166

PM7_Energy_Gap_ev 7.962

PM7_Global_Hardness_ev 3.981

PM7_Global_Softness_ev 0.25119316754584275

PM7_Chemical_Potential_ev -5.185

PM7_Electronigativity_ev 5.185

PM7_Back_Donation_Energy_ev -0.99525

PM7_Electrophilicity_ev 3.3765668173825674

OPENEYE_Name 2-[4-[(1~{R})-1-[3,4-bis(difluoromethoxy)phenyl]-2-(3-ethyl-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+](cc3CC)[O-])C(C(F)(F)F)(C(F)(F)F)O

Canonical_SMILES CCC1CN(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/C26H21F10NO4/c1-2-14-13-37(39)10-9-16(14)11-19(17-5-8-20(40-22(27)28)21(12-17)41-23(29)30)15-3-6-18(7-4-15)24(38,25(31,32)33)26(34,35)36/h3-10,12-13,19,22-23,38H,2,11H2,1H3

InChI_3D 1S/C26H27F10NO4/c1-2-14-13-37(39)10-9-16(14)11-19(17-5-8-20(40-22(27)28)21(12-17)41-23(29)30)15-3-6-18(7-4-15)24(38,25(31,32)33)26(34,35)36/h3-8,12,14,16,19,22-23,38-39H,2,9-11,13H2,1H3/t14?,16?,19-/m1/s1

AuxInfo 1/0/N:18,20,1,2,5,3,4,6,7,9,19,8,10,15,11,14,13,12,21,16,17,22,23,24,25,26,32,33,34,35,36,37,38,39,40,41,27,29,28,30,31/E:(3,4)(6,7)(25,26)(27,28)(29,30)(31,32,33,34,35,36)/CRV:37.5/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOFFFFFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d7;;s1d2;s3d4;s5d8;s7;s10d14;s6;s8d16;;s14;s15s18;s11s13s19;;;s12;s24;s24;s9d10;s27;s24;s16s22;s17s23;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s29;/rC:2.2475,-1.8825,0;2.2475,-3.6175,0;3.2527,-1.8825,0;3.2527,-3.6175,0;-2.2513,-1.8847,0;-3.2513,-1.8803,0;-.8675,.4975,0;-2.2539,-3.6198,0;-.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,-2.7501,0;-3.259,-3.6243,0;2.2341,.8615,0;0,-1.75,0;1.7328,-.0038,0;0,-2.75,0;-5.2513,-1.8775,0;-4.7603,-4.4881,0;5.5104,-2.75,0;5.5104,-3.75,0;6.5104,-2.75,0;0,2.0104,0;0,3.0104,0;5.5104,-1.75,0;-4.7551,-2.7457,0;-3.7603,-4.4896,0;-6.1195,-2.3737,0;-5.7475,-1.0093,0;-4.7617,-5.4881,0;-5.7603,-4.4867,0;6.5104,-3.75,0;4.5104,-3.75,0;5.5104,-4.75,0;6.5104,-1.75,0;6.5104,-3.75,0;7.5104,-2.75,0;1.9969,-1.4499,0;1.9969,-4.0501,0;3.5014,-1.4488,0;3.5014,-4.0512,0;-2.0006,-1.452,0;-3.5,-1.4466,0;-1.3001,.2469,0;-2.0032,-4.0524,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6667,.6109,0;1.8014,1.1122,0;2.4847,1.2942,0;.5,-1.75,0;-.5,-1.75,0;2.1654,-.2544,0;1.4822,-.4364,0;0,-3.25,0;-4.8172,-1.6294,0;-4.7595,-3.9881,0;5.0774,-1.5,0;

Duplicates CHEMBL103859_s0_t0;CHEMBL103859_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103859_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103859_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103859_s0_t0.sdf

Formula	C₂₆H₂₁F₁₀NO₄
MW	601.45
InChIKey	MPNBSKGQXGGEAA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	41
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.37
logP	7.3988
PSA	62.16
MR	128.972
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-570.58353
PM7_Total_Energy_ev	-9500.22005
PM7_Electronic_Energy_ev	-77748.49026
PM7_Dipole_Debye	1.81617
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.166
PM7_LUMO_Energy_ev	-1.204
PM7_COSMO_Area_square_ang	491.04
PM7_COSMO_Volue_cubic_ang	617.73
PM7_Electron_Affinity_ev	1.204
PM7_Ionization_Energy_ev	9.166
PM7_Energy_Gap_ev	7.962
PM7_Global_Hardness_ev	3.981
PM7_Global_Softness_ev	0.25119316754584275
PM7_Chemical_Potential_ev	-5.185
PM7_Electronigativity_ev	5.185
PM7_Back_Donation_Energy_ev	-0.99525
PM7_Electrophilicity_ev	3.3765668173825674
OPENEYE_Name	2-[4-[(1~{R})-1-[3,4-bis(difluoromethoxy)phenyl]-2-(3-ethyl-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+](cc3CC)[O-])C(C(F)(F)F)(C(F)(F)F)O
Canonical_SMILES	CCC1CN(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/C26H21F10NO4/c1-2-14-13-37(39)10-9-16(14)11-19(17-5-8-20(40-22(27)28)21(12-17)41-23(29)30)15-3-6-18(7-4-15)24(38,25(31,32)33)26(34,35)36/h3-10,12-13,19,22-23,38H,2,11H2,1H3
InChI_3D	1S/C26H27F10NO4/c1-2-14-13-37(39)10-9-16(14)11-19(17-5-8-20(40-22(27)28)21(12-17)41-23(29)30)15-3-6-18(7-4-15)24(38,25(31,32)33)26(34,35)36/h3-8,12,14,16,19,22-23,38-39H,2,9-11,13H2,1H3/t14?,16?,19-/m1/s1
AuxInfo	1/0/N:18,20,1,2,5,3,4,6,7,9,19,8,10,15,11,14,13,12,21,16,17,22,23,24,25,26,32,33,34,35,36,37,38,39,40,41,27,29,28,30,31/E:(3,4)(6,7)(25,26)(27,28)(29,30)(31,32,33,34,35,36)/CRV:37.5/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOFFFFFFFFFFHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;d7;;s1d2;s3d4;s5d8;s7;s10d14;s6;s8d16;;s14;s15s18;s11s13s19;;;s12;s24;s24;s9d10;s27;s24;s16s22;s17s23;s22;s22;s23;s23;s25;s25;s25;s26;s26;s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s29;/rC:2.2475,-1.8825,0;2.2475,-3.6175,0;3.2527,-1.8825,0;3.2527,-3.6175,0;-2.2513,-1.8847,0;-3.2513,-1.8803,0;-.8675,.4975,0;-2.2539,-3.6198,0;-.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,-2.7501,0;-3.259,-3.6243,0;2.2341,.8615,0;0,-1.75,0;1.7328,-.0038,0;0,-2.75,0;-5.2513,-1.8775,0;-4.7603,-4.4881,0;5.5104,-2.75,0;5.5104,-3.75,0;6.5104,-2.75,0;0,2.0104,0;0,3.0104,0;5.5104,-1.75,0;-4.7551,-2.7457,0;-3.7603,-4.4896,0;-6.1195,-2.3737,0;-5.7475,-1.0093,0;-4.7617,-5.4881,0;-5.7603,-4.4867,0;6.5104,-3.75,0;4.5104,-3.75,0;5.5104,-4.75,0;6.5104,-1.75,0;6.5104,-3.75,0;7.5104,-2.75,0;1.9969,-1.4499,0;1.9969,-4.0501,0;3.5014,-1.4488,0;3.5014,-4.0512,0;-2.0006,-1.452,0;-3.5,-1.4466,0;-1.3001,.2469,0;-2.0032,-4.0524,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6667,.6109,0;1.8014,1.1122,0;2.4847,1.2942,0;.5,-1.75,0;-.5,-1.75,0;2.1654,-.2544,0;1.4822,-.4364,0;0,-3.25,0;-4.8172,-1.6294,0;-4.7595,-3.9881,0;5.0774,-1.5,0;
Duplicates	CHEMBL103859_s0_t0;CHEMBL103859_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103859_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103859_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103859_s0_t0.sdf