CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186394 (2528247)

Formula C₂₄H₂₀F₅N₃O₄

MW 509.44

InChIKey MEQXHKNKEORMGO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.51

logP 4.1472

PSA 81.62

MR 116.52

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.39073

PM7_Total_Energy_ev -7283.80176

PM7_Electronic_Energy_ev -62417.2238

PM7_Dipole_Debye 6.01555

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.368

PM7_LUMO_Energy_ev -1.344

PM7_COSMO_Area_square_ang 413.47

PM7_COSMO_Volue_cubic_ang 565.31

PM7_Electron_Affinity_ev 1.344

PM7_Ionization_Energy_ev 9.368

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -5.356

PM7_Electronigativity_ev 5.356

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 3.5751166500498504

OPENEYE_Name 2-[2-(4-methoxyphenyl)-2-oxo-ethyl]-~{N}-methyl-~{N}-[3-(2,3,4,5,6-pentafluorophenoxy)propyl]pyrimidine-5-carboxamide

SMILES c1cc(ccc1C(=O)Cc2ncc(cn2)C(=O)N(C)CCCOc3c(c(c(c(c3F)F)F)F)F)OC

Canonical_SMILES COc1ccc(cc1)C(=O)Cc1ncc(cn1)C(=O)N(CCCOc1c(F)c(F)c(c(c1F)F)F)C

InChI 1/C24H20F5N3O4/c1-32(8-3-9-36-23-21(28)19(26)18(25)20(27)22(23)29)24(34)14-11-30-17(31-12-14)10-16(33)13-4-6-15(35-2)7-5-13/h4-7,11-12H,3,8-10H2,1-2H3

InChI_3D 1S/C24H20F5N3O4/c1-32(8-3-9-36-23-21(28)19(26)18(25)20(27)22(23)29)24(34)14-11-30-17(31-12-14)10-16(33)13-4-6-15(35-2)7-5-13/h4-7,11-12H,3,8-10H2,1-2H3

AuxInfo 1/0/N:19,20,22,1,2,3,4,23,24,21,5,6,7,8,9,17,16,15,13,14,11,12,10,18,36,34,35,32,33,25,26,27,28,29,30,31/E:(4,5)(6,7)(11,12)(19,20)(21,22)(26,27)(28,29)(30,31)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;;d10;s10;s11;d12;d13s14;;s7;s8;;;s16s17;;s22;s22;s5d16;d6s16;s18s19s23;d17;d18;s9s20;s10s24;s11;s12;s13;s14;s15;s1;s2;s3;s4;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:4.3285,.4976,0;5.2004,1.9976,0;5.1976,-.0075,0;6.0694,1.4925,0;0,1.0051,0;.8674,-.4976,0;4.3343,1.4976,0;;6.0725,.4874,0;-5.192,-3.0072,0;-6.0588,-3.5059,0;-4.3238,-3.5035,0;-6.0574,-4.5111,0;-4.3224,-4.5087,0;-5.1892,-5.0176,0;1.7348,1.0051,0;3.4697,2.0001,0;-.8653,-.5012,0;-1.7334,.9976,0;6.9341,-1.0151,0;2.6023,1.5026,0;-3.4627,-1.0048,0;-2.5974,-.5036,0;-4.328,-1.506,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;3.4726,3.0001,0;-.864,-1.5012,0;6.937,-.0151,0;-5.1934,-2.0072,0;-6.9248,-3.0058,0;-3.4592,-3.001,0;-6.9242,-5.0097,0;-3.4542,-5.0049,0;-5.1878,-6.0176,0;3.8944,.2495,0;5.2011,2.4976,0;5.1947,-.5075,0;6.5024,1.7425,0;-.4337,1.2538,0;.8674,-.9976,0;-1.2334,.9983,0;-2.2334,.9969,0;-1.7341,1.4976,0;6.4341,-1.0137,0;7.4341,-1.0166,0;6.9327,-1.5151,0;2.3535,1.9363,0;2.851,1.0689,0;-3.7133,-.5721,0;-3.2121,-1.4375,0;-2.3468,-.9363,0;-2.848,-.0709,0;-4.5786,-1.0733,0;-4.0775,-1.9387,0;

Duplicates CHEMBL5186394

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186394.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186394.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186394.sdf

Formula	C₂₄H₂₀F₅N₃O₄
MW	509.44
InChIKey	MEQXHKNKEORMGO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.51
logP	4.1472
PSA	81.62
MR	116.52
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.39073
PM7_Total_Energy_ev	-7283.80176
PM7_Electronic_Energy_ev	-62417.2238
PM7_Dipole_Debye	6.01555
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.368
PM7_LUMO_Energy_ev	-1.344
PM7_COSMO_Area_square_ang	413.47
PM7_COSMO_Volue_cubic_ang	565.31
PM7_Electron_Affinity_ev	1.344
PM7_Ionization_Energy_ev	9.368
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-5.356
PM7_Electronigativity_ev	5.356
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	3.5751166500498504
OPENEYE_Name	2-[2-(4-methoxyphenyl)-2-oxo-ethyl]-~{N}-methyl-~{N}-[3-(2,3,4,5,6-pentafluorophenoxy)propyl]pyrimidine-5-carboxamide
SMILES	c1cc(ccc1C(=O)Cc2ncc(cn2)C(=O)N(C)CCCOc3c(c(c(c(c3F)F)F)F)F)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)Cc1ncc(cn1)C(=O)N(CCCOc1c(F)c(F)c(c(c1F)F)F)C
InChI	1/C24H20F5N3O4/c1-32(8-3-9-36-23-21(28)19(26)18(25)20(27)22(23)29)24(34)14-11-30-17(31-12-14)10-16(33)13-4-6-15(35-2)7-5-13/h4-7,11-12H,3,8-10H2,1-2H3
InChI_3D	1S/C24H20F5N3O4/c1-32(8-3-9-36-23-21(28)19(26)18(25)20(27)22(23)29)24(34)14-11-30-17(31-12-14)10-16(33)13-4-6-15(35-2)7-5-13/h4-7,11-12H,3,8-10H2,1-2H3
AuxInfo	1/0/N:19,20,22,1,2,3,4,23,24,21,5,6,7,8,9,17,16,15,13,14,11,12,10,18,36,34,35,32,33,25,26,27,28,29,30,31/E:(4,5)(6,7)(11,12)(19,20)(21,22)(26,27)(28,29)(30,31)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFFFHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5s6;s3d4;;d10;s10;s11;d12;d13s14;;s7;s8;;;s16s17;;s22;s22;s5d16;d6s16;s18s19s23;d17;d18;s9s20;s10s24;s11;s12;s13;s14;s15;s1;s2;s3;s4;s5;s6;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:4.3285,.4976,0;5.2004,1.9976,0;5.1976,-.0075,0;6.0694,1.4925,0;0,1.0051,0;.8674,-.4976,0;4.3343,1.4976,0;;6.0725,.4874,0;-5.192,-3.0072,0;-6.0588,-3.5059,0;-4.3238,-3.5035,0;-6.0574,-4.5111,0;-4.3224,-4.5087,0;-5.1892,-5.0176,0;1.7348,1.0051,0;3.4697,2.0001,0;-.8653,-.5012,0;-1.7334,.9976,0;6.9341,-1.0151,0;2.6023,1.5026,0;-3.4627,-1.0048,0;-2.5974,-.5036,0;-4.328,-1.506,0;.8674,1.5126,0;1.7348,0,0;-1.732,-.0024,0;3.4726,3.0001,0;-.864,-1.5012,0;6.937,-.0151,0;-5.1934,-2.0072,0;-6.9248,-3.0058,0;-3.4592,-3.001,0;-6.9242,-5.0097,0;-3.4542,-5.0049,0;-5.1878,-6.0176,0;3.8944,.2495,0;5.2011,2.4976,0;5.1947,-.5075,0;6.5024,1.7425,0;-.4337,1.2538,0;.8674,-.9976,0;-1.2334,.9983,0;-2.2334,.9969,0;-1.7341,1.4976,0;6.4341,-1.0137,0;7.4341,-1.0166,0;6.9327,-1.5151,0;2.3535,1.9363,0;2.851,1.0689,0;-3.7133,-.5721,0;-3.2121,-1.4375,0;-2.3468,-.9363,0;-2.848,-.0709,0;-4.5786,-1.0733,0;-4.0775,-1.9387,0;
Duplicates	CHEMBL5186394
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186394.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186394.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186394.sdf