CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190307_s0 (2532507)

Formula C₂₉H₂₆F₂N₄O₅

MW 548.55

InChIKey RLYHAYCPYQPZJC-GLAYEKRENA-N

Entry_Date 2023-09-01

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 3.75

logP 4.3857

PSA 109.68

MR 147.716

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.92218

PM7_Total_Energy_ev -7062.56794

PM7_Electronic_Energy_ev -67124.32662

PM7_Dipole_Debye 11.83043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.072

PM7_LUMO_Energy_ev -1.179

PM7_COSMO_Area_square_ang 501.79

PM7_COSMO_Volue_cubic_ang 618.01

PM7_Electron_Affinity_ev 1.179

PM7_Ionization_Energy_ev 9.072

PM7_Energy_Gap_ev 7.893

PM7_Global_Hardness_ev 3.9465

PM7_Global_Softness_ev 0.25338907893069806

PM7_Chemical_Potential_ev -5.1255

PM7_Electronigativity_ev 5.1255

PM7_Back_Donation_Energy_ev -0.986625

PM7_Electrophilicity_ev 3.3283606043329534

OPENEYE_Name 5-[(3~{S})-3-(2,4-difluorophenyl)pyrrolidine-1-carbonyl]-1-(2,6-dimethoxyphenyl)-6-hydroxy-2-(5-methyl-2-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(cn5)C)OC

Canonical_SMILES COc1cccc(c1n1c(O)c(c(=O)[nH]c1c1ccc(cn1)C)C(=O)N1CC[C@H](C1)c1ccc(cc1F)F)OC

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

InChI_3D 1S/C29H27F2N4O5/c1-16-7-10-21(32-14-16)26-33-27(36)24(29(38)35(26)25-22(39-2)5-4-6-23(25)40-3)28(37)34-12-11-17(15-34)19-9-8-18(30)13-20(19)31/h4-10,13-14,17H,11-12,15H2,1-3H3,(H2,33,36,38)/t17-/m1/s1

AuxInfo 1/6/N:27,28,29,1,4,5,3,6,2,7,23,24,8,9,25,11,26,15,10,16,17,13,14,19,12,18,21,22,20,39,40,30,31,32,33,34,35,36,37,38/E:(2,3)(5,6)(22,23)(39,40)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN-NN+OOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;;;s2;s3d9;;s4d12;d5s12;s6d8;s8d10;s7;s17;;d19;s19;s19;;s23;;s10s23s25;s11;;;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:.2125,4.8882,0;-8.9776,5.6157,0;;.2125,3.8882,0;-.6594,5.3883,0;-9.6544,6.3519,0;-.8675,.4975,0;-10.9352,5.1813,0;.8675,1.5027,0;-9.2811,4.6574,0;.8675,.4975,0;-1.5226,3.8832,0;-.6506,3.3831,0;-1.5314,4.8883,0;-10.6316,6.1396,0;-10.2615,4.4354,0;-.8675,1.5027,0;-2.3856,2.3732,0;-4.1293,3.3629,0;-3.2618,3.8705,0;-4.1207,2.3629,0;-5.6511,4.2269,0;-7.5884,2.5062,0;-6.6128,2.7252,0;-7.4349,4.1209,0;-8.0968,3.3691,0;1.7328,-.0038,0;-1.5101,1.8794,0;-2.4018,6.3858,0;0,2.0104,0;-3.2531,1.8656,0;-6.5135,3.7207,0;-2.3857,3.3782,0;-4.9838,1.8579,0;-5.6583,5.2269,0;-3.2705,4.8705,0;-.6463,2.3832,0;-2.3989,5.3858,0;-11.3052,6.8788,0;-10.5634,3.4821,0;.6452,5.1388,0;-8.4895,5.724,0;0,-.5,0;.6463,3.6394,0;-.6594,5.8883,0;-9.5034,6.8286,0;-1.3001,.2469,0;-11.4238,5.0752,0;1.3012,1.7514,0;-8.0432,2.2985,0;-7.4289,2.0323,0;-6.5559,2.2285,0;-6.1128,2.7289,0;-7.1892,4.5563,0;-7.8425,4.4105,0;-8.4984,3.0714,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-1.762,2.3113,0;-1.942,1.6275,0;-1.2582,1.4475,0;-1.9018,6.3873,0;-2.9018,6.3844,0;-2.4032,6.8858,0;-3.7057,5.1167,0;

Duplicates CHEMBL5190307_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190307_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190307_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190307_s0.sdf

Formula	C₂₉H₂₆F₂N₄O₅
MW	548.55
InChIKey	RLYHAYCPYQPZJC-GLAYEKRENA-N
Entry_Date	2023-09-01
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	3.75
logP	4.3857
PSA	109.68
MR	147.716
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.92218
PM7_Total_Energy_ev	-7062.56794
PM7_Electronic_Energy_ev	-67124.32662
PM7_Dipole_Debye	11.83043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.072
PM7_LUMO_Energy_ev	-1.179
PM7_COSMO_Area_square_ang	501.79
PM7_COSMO_Volue_cubic_ang	618.01
PM7_Electron_Affinity_ev	1.179
PM7_Ionization_Energy_ev	9.072
PM7_Energy_Gap_ev	7.893
PM7_Global_Hardness_ev	3.9465
PM7_Global_Softness_ev	0.25338907893069806
PM7_Chemical_Potential_ev	-5.1255
PM7_Electronigativity_ev	5.1255
PM7_Back_Donation_Energy_ev	-0.986625
PM7_Electrophilicity_ev	3.3283606043329534
OPENEYE_Name	5-[(3~{S})-3-(2,4-difluorophenyl)pyrrolidine-1-carbonyl]-1-(2,6-dimethoxyphenyl)-6-hydroxy-2-(5-methyl-2-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(cn5)C)OC
Canonical_SMILES	COc1cccc(c1n1c(O)c(c(=O)[nH]c1c1ccc(cn1)C)C(=O)N1CC[C@H](C1)c1ccc(cc1F)F)OC
InChI	1/C29H26F2N4O5/c1-16-7-10-21(32-14-16)26-33-27(36)24(29(38)35(26)25-22(39-2)5-4-6-23(25)40-3)28(37)34-12-11-17(15-34)19-9-8-18(30)13-20(19)31/h4-10,13-14,17H,11-12,15H2,1-3H3,(H,36,37,38)/f/h38H
InChI_3D	1S/C29H27F2N4O5/c1-16-7-10-21(32-14-16)26-33-27(36)24(29(38)35(26)25-22(39-2)5-4-6-23(25)40-3)28(37)34-12-11-17(15-34)19-9-8-18(30)13-20(19)31/h4-10,13-14,17H,11-12,15H2,1-3H3,(H2,33,36,38)/t17-/m1/s1
AuxInfo	1/6/N:27,28,29,1,4,5,3,6,2,7,23,24,8,9,25,11,26,15,10,16,17,13,14,19,12,18,21,22,20,39,40,30,31,32,33,34,35,36,37,38/E:(2,3)(5,6)(22,23)(39,40)/F:m/E:m/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN-NN+OOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;;;s2;s3d9;;s4d12;d5s12;s6d8;s8d10;s7;s17;;d19;s19;s19;;s23;;s10s23s25;s11;;;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:.2125,4.8882,0;-8.9776,5.6157,0;;.2125,3.8882,0;-.6594,5.3883,0;-9.6544,6.3519,0;-.8675,.4975,0;-10.9352,5.1813,0;.8675,1.5027,0;-9.2811,4.6574,0;.8675,.4975,0;-1.5226,3.8832,0;-.6506,3.3831,0;-1.5314,4.8883,0;-10.6316,6.1396,0;-10.2615,4.4354,0;-.8675,1.5027,0;-2.3856,2.3732,0;-4.1293,3.3629,0;-3.2618,3.8705,0;-4.1207,2.3629,0;-5.6511,4.2269,0;-7.5884,2.5062,0;-6.6128,2.7252,0;-7.4349,4.1209,0;-8.0968,3.3691,0;1.7328,-.0038,0;-1.5101,1.8794,0;-2.4018,6.3858,0;0,2.0104,0;-3.2531,1.8656,0;-6.5135,3.7207,0;-2.3857,3.3782,0;-4.9838,1.8579,0;-5.6583,5.2269,0;-3.2705,4.8705,0;-.6463,2.3832,0;-2.3989,5.3858,0;-11.3052,6.8788,0;-10.5634,3.4821,0;.6452,5.1388,0;-8.4895,5.724,0;0,-.5,0;.6463,3.6394,0;-.6594,5.8883,0;-9.5034,6.8286,0;-1.3001,.2469,0;-11.4238,5.0752,0;1.3012,1.7514,0;-8.0432,2.2985,0;-7.4289,2.0323,0;-6.5559,2.2285,0;-6.1128,2.7289,0;-7.1892,4.5563,0;-7.8425,4.4105,0;-8.4984,3.0714,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-1.762,2.3113,0;-1.942,1.6275,0;-1.2582,1.4475,0;-1.9018,6.3873,0;-2.9018,6.3844,0;-2.4032,6.8858,0;-3.7057,5.1167,0;
Duplicates	CHEMBL5190307_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190307_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190307_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190307_s0.sdf