CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105164_s0_t0 (5363)

Formula C₂₅H₁₉F₁₀NO₄

MW 587.43

InChIKey MOHJWHDAZYJUDJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 40

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 1

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 6.95

logP 7.1512

PSA 62.16

MR 124.165

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -564.94643

PM7_Total_Energy_ev -9350.26792

PM7_Electronic_Energy_ev -74591.92977

PM7_Dipole_Debye 3.17822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.999

PM7_LUMO_Energy_ev -1.189

PM7_COSMO_Area_square_ang 479.98

PM7_COSMO_Volue_cubic_ang 592.45

PM7_Electron_Affinity_ev 1.189

PM7_Ionization_Energy_ev 8.999

PM7_Energy_Gap_ev 7.81

PM7_Global_Hardness_ev 3.905

PM7_Global_Softness_ev 0.2560819462227913

PM7_Chemical_Potential_ev -5.094

PM7_Electronigativity_ev 5.094

PM7_Back_Donation_Energy_ev -0.97625

PM7_Electrophilicity_ev 3.322514212548015

OPENEYE_Name 2-[4-[(1~{S})-1-[3,4-bis(difluoromethoxy)phenyl]-2-(2-methyl-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+](c(c3)C)[O-])C(C(F)(F)F)(C(F)(F)F)O

Canonical_SMILES FC(Oc1ccc(cc1OC(F)F)[C@H](c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)CC1CCN(C(C1)C)O)F

InChI 1/C25H19F10NO4/c1-13-10-14(8-9-36(13)38)11-18(16-4-7-19(39-21(26)27)20(12-16)40-22(28)29)15-2-5-17(6-3-15)23(37,24(30,31)32)25(33,34)35/h2-10,12,18,21-22,37H,11H2,1H3

InChI_3D 1S/C25H25F10NO4/c1-13-10-14(8-9-36(13)38)11-18(16-4-7-19(39-21(26)27)20(12-16)40-22(28)29)15-2-5-17(6-3-15)23(37,24(30,31)32)25(33,34)35/h2-7,12-14,18,21-22,37-38H,8-11H2,1H3/t13?,14?,18-/m0/s1

AuxInfo 1/0/N:18,1,2,5,3,4,6,7,10,9,19,8,17,14,11,13,12,20,15,16,21,22,23,24,25,31,32,33,34,35,36,37,38,39,40,26,28,27,29,30/E:(2,3)(5,6)(24,25)(26,27)(28,29)(30,31,32,33,34,35)/CRV:36.5/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOFFFFFFFFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;d7;s1d2;s3d4;s5d8;s7d9;s6;s8d15;s9;s17;s14;s11s13s19;;;s12;s23;s23;s10d17;s26;s23;s15s21;s16s22;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s21;s22;s28;/rC:-2.2475,-2.8675,0;-2.2475,-1.1325,0;-3.2527,-2.8675,0;-3.2527,-1.1325,0;2.2513,-1.1347,0;3.2513,-1.1303,0;-.8675,.4975,0;2.2539,-2.8698,0;.8675,.4975,0;-.8675,1.5027,0;-1.75,-2,0;-3.7604,-2,0;1.75,-2,0;;3.7552,-2.0001,0;3.259,-2.8743,0;.8675,1.5027,0;1.735,2.0001,0;0,-1,0;0,-2,0;5.2513,-1.1275,0;3.2615,-4.6063,0;-5.5104,-2,0;-5.5104,-1,0;-6.5104,-2,0;0,2.0104,0;0,3.0104,0;-5.5104,-3,0;4.7551,-1.9957,0;3.7603,-3.7396,0;6.1195,-1.6237,0;5.7475,-.2593,0;4.1283,-5.1051,0;2.7628,-5.4731,0;-6.5104,-1,0;-4.5104,-1,0;-5.5104,0,0;-6.5104,-3,0;-6.5104,-1,0;-7.5104,-2,0;-1.9969,-3.3001,0;-1.9969,-.6999,0;-3.5014,-3.3012,0;-3.5014,-.6988,0;2.0006,-.702,0;3.5,-.6966,0;-1.3001,.2469,0;2.0032,-3.3024,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.5,-1,0;-.5,-1,0;0,-2.5,0;4.8172,-.8794,0;2.8281,-4.3569,0;-5.0774,-3.25,0;

Duplicates CHEMBL105164_s0_t0;CHEMBL105164_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105164_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105164_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105164_s0_t0.sdf

Formula	C₂₅H₁₉F₁₀NO₄
MW	587.43
InChIKey	MOHJWHDAZYJUDJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	40
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	1
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	6.95
logP	7.1512
PSA	62.16
MR	124.165
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-564.94643
PM7_Total_Energy_ev	-9350.26792
PM7_Electronic_Energy_ev	-74591.92977
PM7_Dipole_Debye	3.17822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.999
PM7_LUMO_Energy_ev	-1.189
PM7_COSMO_Area_square_ang	479.98
PM7_COSMO_Volue_cubic_ang	592.45
PM7_Electron_Affinity_ev	1.189
PM7_Ionization_Energy_ev	8.999
PM7_Energy_Gap_ev	7.81
PM7_Global_Hardness_ev	3.905
PM7_Global_Softness_ev	0.2560819462227913
PM7_Chemical_Potential_ev	-5.094
PM7_Electronigativity_ev	5.094
PM7_Back_Donation_Energy_ev	-0.97625
PM7_Electrophilicity_ev	3.322514212548015
OPENEYE_Name	2-[4-[(1~{S})-1-[3,4-bis(difluoromethoxy)phenyl]-2-(2-methyl-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+](c(c3)C)[O-])C(C(F)(F)F)(C(F)(F)F)O
Canonical_SMILES	FC(Oc1ccc(cc1OC(F)F)[C@H](c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)CC1CCN(C(C1)C)O)F
InChI	1/C25H19F10NO4/c1-13-10-14(8-9-36(13)38)11-18(16-4-7-19(39-21(26)27)20(12-16)40-22(28)29)15-2-5-17(6-3-15)23(37,24(30,31)32)25(33,34)35/h2-10,12,18,21-22,37H,11H2,1H3
InChI_3D	1S/C25H25F10NO4/c1-13-10-14(8-9-36(13)38)11-18(16-4-7-19(39-21(26)27)20(12-16)40-22(28)29)15-2-5-17(6-3-15)23(37,24(30,31)32)25(33,34)35/h2-7,12-14,18,21-22,37-38H,8-11H2,1H3/t13?,14?,18-/m0/s1
AuxInfo	1/0/N:18,1,2,5,3,4,6,7,10,9,19,8,17,14,11,13,12,20,15,16,21,22,23,24,25,31,32,33,34,35,36,37,38,39,40,26,28,27,29,30/E:(2,3)(5,6)(24,25)(26,27)(28,29)(30,31,32,33,34,35)/CRV:36.5/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOFFFFFFFFFFHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;d7;s1d2;s3d4;s5d8;s7d9;s6;s8d15;s9;s17;s14;s11s13s19;;;s12;s23;s23;s10d17;s26;s23;s15s21;s16s22;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s21;s22;s28;/rC:-2.2475,-2.8675,0;-2.2475,-1.1325,0;-3.2527,-2.8675,0;-3.2527,-1.1325,0;2.2513,-1.1347,0;3.2513,-1.1303,0;-.8675,.4975,0;2.2539,-2.8698,0;.8675,.4975,0;-.8675,1.5027,0;-1.75,-2,0;-3.7604,-2,0;1.75,-2,0;;3.7552,-2.0001,0;3.259,-2.8743,0;.8675,1.5027,0;1.735,2.0001,0;0,-1,0;0,-2,0;5.2513,-1.1275,0;3.2615,-4.6063,0;-5.5104,-2,0;-5.5104,-1,0;-6.5104,-2,0;0,2.0104,0;0,3.0104,0;-5.5104,-3,0;4.7551,-1.9957,0;3.7603,-3.7396,0;6.1195,-1.6237,0;5.7475,-.2593,0;4.1283,-5.1051,0;2.7628,-5.4731,0;-6.5104,-1,0;-4.5104,-1,0;-5.5104,0,0;-6.5104,-3,0;-6.5104,-1,0;-7.5104,-2,0;-1.9969,-3.3001,0;-1.9969,-.6999,0;-3.5014,-3.3012,0;-3.5014,-.6988,0;2.0006,-.702,0;3.5,-.6966,0;-1.3001,.2469,0;2.0032,-3.3024,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;.5,-1,0;-.5,-1,0;0,-2.5,0;4.8172,-.8794,0;2.8281,-4.3569,0;-5.0774,-3.25,0;
Duplicates	CHEMBL105164_s0_t0;CHEMBL105164_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105164_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105164_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105164_s0_t0.sdf