CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108139_s0_p7_t0 (8702)

Formula C₂₉H₃₃F₃N₃O₅

MW 560.6

InChIKey FJGKVFWXFGAENH-MNMCGSOVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.99

logP 6.2173

PSA 89.38

MR 153.149

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.76272

PM7_Total_Energy_ev -7434.52176

PM7_Electronic_Energy_ev -74586.54401

PM7_Dipole_Debye 19.20795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.567

PM7_LUMO_Energy_ev -3.795

PM7_COSMO_Area_square_ang 496.36

PM7_COSMO_Volue_cubic_ang 659.14

PM7_Electron_Affinity_ev 3.795

PM7_Ionization_Energy_ev 11.567

PM7_Energy_Gap_ev 7.772

PM7_Global_Hardness_ev 3.886

PM7_Global_Softness_ev 0.2573340195573855

PM7_Chemical_Potential_ev -7.681

PM7_Electronigativity_ev 7.681

PM7_Back_Donation_Energy_ev -0.9715

PM7_Electrophilicity_ev 7.591065491507977

OPENEYE_Name ~{O}3-[(1~{R},3~{R})-1-benzylpiperidin-1-ium-3-yl] ~{O}5-isopropyl (4~{R})-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate

SMILES c1ccc(cc1)C[NH+]2CCCC(C2)OC(=O)N3C(=O)NC(=C(C3c4ccccc4C(F)(F)F)C(=O)OC(C)C)C

Canonical_SMILES CC(OC(=O)C1=C(C)NC(=O)N([C@@H]1c1ccccc1C(F)(F)F)C(=O)O[C@@H]1CCC[N@@H+](C1)Cc1ccccc1)C

InChI 1/C29H32F3N3O5/c1-18(2)39-26(36)24-19(3)33-27(37)35(25(24)22-13-7-8-14-23(22)29(30,31)32)28(38)40-21-12-9-15-34(17-21)16-20-10-5-4-6-11-20/h4-8,10-11,13-14,18,21,25H,9,12,15-17H2,1-3H3,(H,33,37)/p+1/fC29H33F3N3O5/h33-34H/q+1

InChI_3D 1S/C29H32F3N3O5/c1-18(2)39-26(36)24-19(3)33-27(37)35(25(24)22-13-7-8-14-23(22)29(30,31)32)28(38)40-21-12-9-15-34(17-21)16-20-10-5-4-6-11-20/h4-8,10-11,13-14,18,21,25H,9,12,15-17H2,1-3H3,(H,33,37)/p+1/t21-,25-/m1/s1

AuxInfo 1/1/N:25,26,24,1,3,4,2,5,18,7,8,19,6,9,20,27,21,28,14,11,23,10,12,13,22,16,15,17,29,38,39,40,30,32,31,34,33,35,36,37/E:(1,2)(5,6)(10,11)(30,31,32)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s13;;;s18;s18;;s10s13;s19s21;s14;;;s11;s25s26;s12;s14s15;s15s17s22;s20s21s27;d15;d16;d17;s16s28;s17s23;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s30;s32;/rC:10.2302,.73,0;3.1412,-1.8543,0;9.3678,1.2363,0;10.2288,-.27,0;2.8038,-2.7957,0;2.4991,-1.0877,0;8.4951,.7374,0;9.3561,-.7689,0;1.8142,-2.9723,0;1.5095,-1.2642,0;8.4848,-.2677,0;1.162,-2.2074,0;;0,1.0051,0;1.7348,1.0051,0;-1.5143,-.8771,0;3.2491,-.8771,0;6.391,-3.3514,0;5.4053,-3.5199,0;6.7371,-2.4077,0;5.1081,-1.8104,0;.8674,-.4976,0;4.7621,-2.7542,0;-.8675,1.5026,0;-2.8795,-1.513,0;-1.8771,-3.2436,0;7.6167,-.7639,0;-2.3783,-2.3783,0;.1776,-2.3831,0;.8674,1.5126,0;1.7348,0,0;6.0973,-1.6324,0;2.6023,1.5026,0;-2.381,-.3783,0;4.1158,-.3783,0;-1.513,-1.8771,0;3.2477,-1.8771,0;.3532,-3.3675,0;.0019,-1.3986,0;-.8069,-2.5587,0;10.6643,.9781,0;3.6334,-1.7665,0;9.3707,1.7363,0;10.6611,-.5213,0;3.1265,-3.1776,0;2.6698,-.6177,0;8.0639,.9906,0;9.3554,-1.2689,0;1.6456,-3.443,0;6.3889,-3.8514,0;6.8832,-3.4399,0;4.972,-3.7693,0;5.5748,-3.9903,0;7.169,-2.6595,0;7.0609,-2.0267,0;5.1073,-1.3104,0;4.6157,-1.7234,0;.5464,-.8809,0;4.4405,-3.1371,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-3.3121,-1.7636,0;-2.4468,-1.2624,0;-3.1301,-1.0803,0;-1.4444,-2.993,0;-2.3098,-3.4942,0;-1.6265,-3.6763,0;7.3685,-.3298,0;7.8648,-1.198,0;-2.811,-2.6289,0;.8674,2.0126,0;5.9265,-1.1625,0;

Duplicates CHEMBL108139_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108139_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108139_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108139_s0_p7_t0.sdf

Formula	C₂₉H₃₃F₃N₃O₅
MW	560.6
InChIKey	FJGKVFWXFGAENH-MNMCGSOVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.99
logP	6.2173
PSA	89.38
MR	153.149
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.76272
PM7_Total_Energy_ev	-7434.52176
PM7_Electronic_Energy_ev	-74586.54401
PM7_Dipole_Debye	19.20795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.567
PM7_LUMO_Energy_ev	-3.795
PM7_COSMO_Area_square_ang	496.36
PM7_COSMO_Volue_cubic_ang	659.14
PM7_Electron_Affinity_ev	3.795
PM7_Ionization_Energy_ev	11.567
PM7_Energy_Gap_ev	7.772
PM7_Global_Hardness_ev	3.886
PM7_Global_Softness_ev	0.2573340195573855
PM7_Chemical_Potential_ev	-7.681
PM7_Electronigativity_ev	7.681
PM7_Back_Donation_Energy_ev	-0.9715
PM7_Electrophilicity_ev	7.591065491507977
OPENEYE_Name	~{O}3-[(1~{R},3~{R})-1-benzylpiperidin-1-ium-3-yl] ~{O}5-isopropyl (4~{R})-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILES	c1ccc(cc1)C[NH+]2CCCC(C2)OC(=O)N3C(=O)NC(=C(C3c4ccccc4C(F)(F)F)C(=O)OC(C)C)C
Canonical_SMILES	CC(OC(=O)C1=C(C)NC(=O)N([C@@H]1c1ccccc1C(F)(F)F)C(=O)O[C@@H]1CCC[N@@H+](C1)Cc1ccccc1)C
InChI	1/C29H32F3N3O5/c1-18(2)39-26(36)24-19(3)33-27(37)35(25(24)22-13-7-8-14-23(22)29(30,31)32)28(38)40-21-12-9-15-34(17-21)16-20-10-5-4-6-11-20/h4-8,10-11,13-14,18,21,25H,9,12,15-17H2,1-3H3,(H,33,37)/p+1/fC29H33F3N3O5/h33-34H/q+1
InChI_3D	1S/C29H32F3N3O5/c1-18(2)39-26(36)24-19(3)33-27(37)35(25(24)22-13-7-8-14-23(22)29(30,31)32)28(38)40-21-12-9-15-34(17-21)16-20-10-5-4-6-11-20/h4-8,10-11,13-14,18,21,25H,9,12,15-17H2,1-3H3,(H,33,37)/p+1/t21-,25-/m1/s1
AuxInfo	1/1/N:25,26,24,1,3,4,2,5,18,7,8,19,6,9,20,27,21,28,14,11,23,10,12,13,22,16,15,17,29,38,39,40,30,32,31,34,33,35,36,37/E:(1,2)(5,6)(10,11)(30,31,32)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s13;;;s18;s18;;s10s13;s19s21;s14;;;s11;s25s26;s12;s14s15;s15s17s22;s20s21s27;d15;d16;d17;s16s28;s17s23;s29;s29;s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s30;s32;/rC:10.2302,.73,0;3.1412,-1.8543,0;9.3678,1.2363,0;10.2288,-.27,0;2.8038,-2.7957,0;2.4991,-1.0877,0;8.4951,.7374,0;9.3561,-.7689,0;1.8142,-2.9723,0;1.5095,-1.2642,0;8.4848,-.2677,0;1.162,-2.2074,0;;0,1.0051,0;1.7348,1.0051,0;-1.5143,-.8771,0;3.2491,-.8771,0;6.391,-3.3514,0;5.4053,-3.5199,0;6.7371,-2.4077,0;5.1081,-1.8104,0;.8674,-.4976,0;4.7621,-2.7542,0;-.8675,1.5026,0;-2.8795,-1.513,0;-1.8771,-3.2436,0;7.6167,-.7639,0;-2.3783,-2.3783,0;.1776,-2.3831,0;.8674,1.5126,0;1.7348,0,0;6.0973,-1.6324,0;2.6023,1.5026,0;-2.381,-.3783,0;4.1158,-.3783,0;-1.513,-1.8771,0;3.2477,-1.8771,0;.3532,-3.3675,0;.0019,-1.3986,0;-.8069,-2.5587,0;10.6643,.9781,0;3.6334,-1.7665,0;9.3707,1.7363,0;10.6611,-.5213,0;3.1265,-3.1776,0;2.6698,-.6177,0;8.0639,.9906,0;9.3554,-1.2689,0;1.6456,-3.443,0;6.3889,-3.8514,0;6.8832,-3.4399,0;4.972,-3.7693,0;5.5748,-3.9903,0;7.169,-2.6595,0;7.0609,-2.0267,0;5.1073,-1.3104,0;4.6157,-1.7234,0;.5464,-.8809,0;4.4405,-3.1371,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-3.3121,-1.7636,0;-2.4468,-1.2624,0;-3.1301,-1.0803,0;-1.4444,-2.993,0;-2.3098,-3.4942,0;-1.6265,-3.6763,0;7.3685,-.3298,0;7.8648,-1.198,0;-2.811,-2.6289,0;.8674,2.0126,0;5.9265,-1.1625,0;
Duplicates	CHEMBL108139_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108139_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108139_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108139_s0_p7_t0.sdf