CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199079_s0 (2542024)

Formula C₂₉H₂₆F₂N₄O₅

MW 548.55

InChIKey WEWBKONZQWUMRK-GLAYEKRENA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.34

logP 4.3857

PSA 109.68

MR 147.716

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.71585

PM7_Total_Energy_ev -7062.83739

PM7_Electronic_Energy_ev -66931.68216

PM7_Dipole_Debye 12.08886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 506.75

PM7_COSMO_Volue_cubic_ang 614.47

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -4.9575

PM7_Electronigativity_ev 4.9575

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 2.9635603822500904

OPENEYE_Name 5-[(3~{S})-3-(2,4-difluorophenyl)pyrrolidine-1-carbonyl]-1-(2,6-dimethoxyphenyl)-6-hydroxy-2-(6-methyl-3-pyridyl)pyrimidin-1-ium-3-id-4-one

SMILES c1cc(c(c(c1)OC)[n+]2c([n-]c(=O)c(c2O)C(=O)N3CCC(C3)c4ccc(cc4F)F)c5ccc(nc5)C)OC

Canonical_SMILES COc1cccc(c1n1c(O)c(c(=O)[nH]c1c1ccc(nc1)C)C(=O)N1CC[C@H](C1)c1ccc(cc1F)F)OC

InChI 1/C29H26F2N4O5/c1-16-7-8-17(14-32-16)26-33-27(36)24(29(38)35(26)25-22(39-2)5-4-6-23(25)40-3)28(37)34-12-11-18(15-34)20-10-9-19(30)13-21(20)31/h4-10,13-14,18H,11-12,15H2,1-3H3,(H,36,37,38)/f/h38H

InChI_3D 1S/C29H27F2N4O5/c1-16-7-8-17(14-32-16)26-33-27(36)24(29(38)35(26)25-22(39-2)5-4-6-23(25)40-3)28(37)34-12-11-18(15-34)20-10-9-19(30)13-21(20)31/h4-10,13-14,18H,11-12,15H2,1-3H3,(H2,33,36,38)/t18-/m1/s1

AuxInfo 1/6/N:27,28,29,1,4,5,7,2,6,3,23,24,8,9,25,17,10,26,15,11,16,13,14,19,12,18,21,22,20,39,40,30,31,32,33,34,35,36,37,38/E:(2,3)(5,6)(22,23)(39,40)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN-NN+OOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;;;s2d9;s3;;s4d12;d5s12;s6d8;s8d11;s7;s10;;d19;s19;s19;;s23;;s11s23s25;s17;;;s9d17;s18s21;s22s24s25;s12d18s20;d21;d22;s20;s13s28;s14s29;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s36;/rC:2.6276,4.255,0;;7.843,-4.0822,0;3.4885,3.7462,0;1.7535,3.7588,0;8.8193,-4.2987,0;-.8675,.4975,0;8.4485,-5.9937,0;.8675,1.5027,0;.8675,.4975,0;7.166,-4.8252,0;2.61,2.25,0;3.4842,2.7462,0;1.7402,2.7537,0;9.1255,-5.2507,0;7.4653,-5.7848,0;-.8675,1.5027,0;1.7328,-.0038,0;3.4632,-1.0164,0;3.4676,-.0113,0;2.5937,-1.5102,0;4.9737,-1.9,0;4.456,-4.4389,0;4.1564,-3.4849,0;5.7762,-3.4967,0;5.4575,-4.4462,0;-1.735,2.0001,0;5.2162,2.7361,0;.0082,2.7664,0;0,2.0104,0;1.7284,-1.0088,0;4.968,-2.9,0;2.6024,.5,0;2.5893,-2.5102,0;5.8426,-1.405,0;4.3372,.4824,0;4.3472,2.2411,0;.8706,2.2601,0;10.1027,-5.463,0;6.7918,-6.5239,0;2.632,4.755,0;0,-.5,0;7.692,-3.6055,0;3.9234,3.9931,0;1.323,4.0132,0;9.1561,-3.9291,0;-1.3001,.2469,0;8.6016,-6.4697,0;1.3012,1.7514,0;4.5043,-4.9366,0;3.966,-4.5385,0;3.6981,-3.6847,0;3.909,-3.0505,0;6.0298,-3.0658,0;6.2311,-3.7042,0;5.4012,-4.943,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;4.9687,3.1705,0;5.4636,2.3016,0;5.6506,2.9836,0;-.2449,2.3352,0;-.423,3.0195,0;.2614,3.1975,0;4.7684,.2293,0;

Duplicates CHEMBL5199079_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199079_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199079_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199079_s0.sdf

Formula	C₂₉H₂₆F₂N₄O₅
MW	548.55
InChIKey	WEWBKONZQWUMRK-GLAYEKRENA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.34
logP	4.3857
PSA	109.68
MR	147.716
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.71585
PM7_Total_Energy_ev	-7062.83739
PM7_Electronic_Energy_ev	-66931.68216
PM7_Dipole_Debye	12.08886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	506.75
PM7_COSMO_Volue_cubic_ang	614.47
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-4.9575
PM7_Electronigativity_ev	4.9575
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	2.9635603822500904
OPENEYE_Name	5-[(3~{S})-3-(2,4-difluorophenyl)pyrrolidine-1-carbonyl]-1-(2,6-dimethoxyphenyl)-6-hydroxy-2-(6-methyl-3-pyridyl)pyrimidin-1-ium-3-id-4-one
SMILES	c1cc(c(c(c1)OC)[n+]2c([n-]c(=O)c(c2O)C(=O)N3CCC(C3)c4ccc(cc4F)F)c5ccc(nc5)C)OC
Canonical_SMILES	COc1cccc(c1n1c(O)c(c(=O)[nH]c1c1ccc(nc1)C)C(=O)N1CC[C@H](C1)c1ccc(cc1F)F)OC
InChI	1/C29H26F2N4O5/c1-16-7-8-17(14-32-16)26-33-27(36)24(29(38)35(26)25-22(39-2)5-4-6-23(25)40-3)28(37)34-12-11-18(15-34)20-10-9-19(30)13-21(20)31/h4-10,13-14,18H,11-12,15H2,1-3H3,(H,36,37,38)/f/h38H
InChI_3D	1S/C29H27F2N4O5/c1-16-7-8-17(14-32-16)26-33-27(36)24(29(38)35(26)25-22(39-2)5-4-6-23(25)40-3)28(37)34-12-11-18(15-34)20-10-9-19(30)13-21(20)31/h4-10,13-14,18H,11-12,15H2,1-3H3,(H2,33,36,38)/t18-/m1/s1
AuxInfo	1/6/N:27,28,29,1,4,5,7,2,6,3,23,24,8,9,25,17,10,26,15,11,16,13,14,19,12,18,21,22,20,39,40,30,31,32,33,34,35,36,37,38/E:(2,3)(5,6)(22,23)(39,40)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN-NN+OOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d3;d2;;;s2d9;s3;;s4d12;d5s12;s6d8;s8d11;s7;s10;;d19;s19;s19;;s23;;s11s23s25;s17;;;s9d17;s18s21;s22s24s25;s12d18s20;d21;d22;s20;s13s28;s14s29;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s23;s23;s24;s24;s25;s25;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s36;/rC:2.6276,4.255,0;;7.843,-4.0822,0;3.4885,3.7462,0;1.7535,3.7588,0;8.8193,-4.2987,0;-.8675,.4975,0;8.4485,-5.9937,0;.8675,1.5027,0;.8675,.4975,0;7.166,-4.8252,0;2.61,2.25,0;3.4842,2.7462,0;1.7402,2.7537,0;9.1255,-5.2507,0;7.4653,-5.7848,0;-.8675,1.5027,0;1.7328,-.0038,0;3.4632,-1.0164,0;3.4676,-.0113,0;2.5937,-1.5102,0;4.9737,-1.9,0;4.456,-4.4389,0;4.1564,-3.4849,0;5.7762,-3.4967,0;5.4575,-4.4462,0;-1.735,2.0001,0;5.2162,2.7361,0;.0082,2.7664,0;0,2.0104,0;1.7284,-1.0088,0;4.968,-2.9,0;2.6024,.5,0;2.5893,-2.5102,0;5.8426,-1.405,0;4.3372,.4824,0;4.3472,2.2411,0;.8706,2.2601,0;10.1027,-5.463,0;6.7918,-6.5239,0;2.632,4.755,0;0,-.5,0;7.692,-3.6055,0;3.9234,3.9931,0;1.323,4.0132,0;9.1561,-3.9291,0;-1.3001,.2469,0;8.6016,-6.4697,0;1.3012,1.7514,0;4.5043,-4.9366,0;3.966,-4.5385,0;3.6981,-3.6847,0;3.909,-3.0505,0;6.0298,-3.0658,0;6.2311,-3.7042,0;5.4012,-4.943,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;4.9687,3.1705,0;5.4636,2.3016,0;5.6506,2.9836,0;-.2449,2.3352,0;-.423,3.0195,0;.2614,3.1975,0;4.7684,.2293,0;
Duplicates	CHEMBL5199079_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199079_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199079_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199079_s0.sdf