CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111662_s0_p7_t0 (12726)

Formula C₃₀H₃₅F₃N₃O₅

MW 574.62

InChIKey SUEFKCGTIDVUOI-IIFYMONENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

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 6.2

logP 6.4649

PSA 89.38

MR 157.956

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.19183

PM7_Total_Energy_ev -7584.34137

PM7_Electronic_Energy_ev -74867.36498

PM7_Dipole_Debye 23.40389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.414

PM7_LUMO_Energy_ev -3.862

PM7_COSMO_Area_square_ang 524.68

PM7_COSMO_Volue_cubic_ang 673.41

PM7_Electron_Affinity_ev 3.862

PM7_Ionization_Energy_ev 11.414

PM7_Energy_Gap_ev 7.552

PM7_Global_Hardness_ev 3.776

PM7_Global_Softness_ev 0.2648305084745763

PM7_Chemical_Potential_ev -7.638

PM7_Electronigativity_ev 7.638

PM7_Back_Donation_Energy_ev -0.944

PM7_Electrophilicity_ev 7.724979343220339

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

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)OC(=O)N3C(=O)NC(=C(C3c4ccccc4C(F)(F)F)C(=O)OCC(C)C)C

Canonical_SMILES CC(COC(=O)C1=C(C)NC(=O)N([C@@H]1c1ccccc1C(F)(F)F)C(=O)O[C@@H]1CC[N@H+](CC1)Cc1ccccc1)C

InChI 1/C30H34F3N3O5/c1-19(2)18-40-27(37)25-20(3)34-28(38)36(26(25)23-11-7-8-12-24(23)30(31,32)33)29(39)41-22-13-15-35(16-14-22)17-21-9-5-4-6-10-21/h4-12,19,22,26H,13-18H2,1-3H3,(H,34,38)/p+1/fC30H35F3N3O5/h34-35H/q+1

InChI_3D 1S/C30H34F3N3O5/c1-19(2)18-40-27(37)25-20(3)34-28(38)36(26(25)23-11-7-8-12-24(23)30(31,32)33)29(39)41-22-13-15-35(16-14-22)17-21-9-5-4-6-10-21/h4-12,19,22,26H,13-18H2,1-3H3,(H,34,38)/p+1/t26-/m1/s1

AuxInfo 1/1/N:25,26,24,1,3,4,2,5,7,8,6,9,18,19,20,21,27,28,29,14,11,23,10,12,13,22,16,15,17,30,39,40,41,31,33,32,35,34,36,37,38/E:(1,2)(5,6)(9,10)(13,14)(15,16)(31,32,33)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s13;;;;s18;s19;s10s13;s18s19;s14;;;s11;;s25s26s28;s12;s14s15;s15s17s22;s20s21s27;d15;d16;d17;s16s28;s17s23;s30;s30;s30;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;s28;s29;s31;s33;/rC:10.8551,-4.8077,0;3.1412,-1.8543,0;10.8623,-3.8077,0;9.9883,-5.3065,0;2.8038,-2.7957,0;2.4991,-1.0877,0;9.9939,-3.3014,0;9.12,-4.8002,0;1.8142,-2.9723,0;1.5095,-1.2642,0;9.1184,-3.795,0;1.162,-2.2074,0;;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;3.2491,-.8771,0;5.4009,-3.5236,0;5.1036,-1.8143,0;6.3912,-3.3514,0;6.0939,-1.6421,0;.8674,-.4976,0;4.7621,-2.7542,0;-.8675,1.5026,0;-3.9639,-.1395,0;-4.328,-1.506,0;8.2545,-3.2913,0;-2.5974,-.5036,0;-3.4627,-1.0048,0;.1776,-2.3831,0;.8674,1.5126,0;1.7348,0,0;6.7428,-2.4097,0;2.6023,1.5026,0;-.864,-1.5012,0;4.1158,-.3783,0;-1.732,-.0024,0;3.2477,-1.8771,0;.3532,-3.3675,0;.0019,-1.3986,0;-.8069,-2.5587,0;11.287,-5.0596,0;3.6334,-1.7665,0;11.2967,-3.5602,0;9.9869,-5.8065,0;3.1265,-3.1776,0;2.6698,-.6177,0;9.9976,-2.8014,0;8.6866,-5.0496,0;1.6456,-3.443,0;4.9668,-3.7718,0;5.5703,-3.994,0;5.1043,-1.3143,0;4.6112,-1.7273,0;6.389,-3.8514,0;6.883,-3.4413,0;6.5265,-1.3914,0;5.9231,-1.1721,0;.5464,-.8809,0;4.4394,-3.1361,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-3.5312,.1111,0;-4.2145,.2932,0;-4.3966,-.3901,0;-4.5786,-1.0733,0;-4.0775,-1.9387,0;-4.7607,-1.7566,0;8.5064,-2.8593,0;8.0026,-3.7232,0;-2.3468,-.9363,0;-2.848,-.0709,0;-3.2121,-1.4375,0;.8674,2.0126,0;7.0643,-2.0268,0;

Duplicates CHEMBL111662_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111662_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111662_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111662_s0_p7_t0.sdf

Formula	C₃₀H₃₅F₃N₃O₅
MW	574.62
InChIKey	SUEFKCGTIDVUOI-IIFYMONENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
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	6.2
logP	6.4649
PSA	89.38
MR	157.956
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.19183
PM7_Total_Energy_ev	-7584.34137
PM7_Electronic_Energy_ev	-74867.36498
PM7_Dipole_Debye	23.40389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.414
PM7_LUMO_Energy_ev	-3.862
PM7_COSMO_Area_square_ang	524.68
PM7_COSMO_Volue_cubic_ang	673.41
PM7_Electron_Affinity_ev	3.862
PM7_Ionization_Energy_ev	11.414
PM7_Energy_Gap_ev	7.552
PM7_Global_Hardness_ev	3.776
PM7_Global_Softness_ev	0.2648305084745763
PM7_Chemical_Potential_ev	-7.638
PM7_Electronigativity_ev	7.638
PM7_Back_Donation_Energy_ev	-0.944
PM7_Electrophilicity_ev	7.724979343220339
OPENEYE_Name	~{O}3-(1-benzylpiperidin-1-ium-4-yl) ~{O}5-isobutyl (4~{R})-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)OC(=O)N3C(=O)NC(=C(C3c4ccccc4C(F)(F)F)C(=O)OCC(C)C)C
Canonical_SMILES	CC(COC(=O)C1=C(C)NC(=O)N([C@@H]1c1ccccc1C(F)(F)F)C(=O)O[C@@H]1CC[N@H+](CC1)Cc1ccccc1)C
InChI	1/C30H34F3N3O5/c1-19(2)18-40-27(37)25-20(3)34-28(38)36(26(25)23-11-7-8-12-24(23)30(31,32)33)29(39)41-22-13-15-35(16-14-22)17-21-9-5-4-6-10-21/h4-12,19,22,26H,13-18H2,1-3H3,(H,34,38)/p+1/fC30H35F3N3O5/h34-35H/q+1
InChI_3D	1S/C30H34F3N3O5/c1-19(2)18-40-27(37)25-20(3)34-28(38)36(26(25)23-11-7-8-12-24(23)30(31,32)33)29(39)41-22-13-15-35(16-14-22)17-21-9-5-4-6-10-21/h4-12,19,22,26H,13-18H2,1-3H3,(H,34,38)/p+1/t26-/m1/s1
AuxInfo	1/1/N:25,26,24,1,3,4,2,5,7,8,6,9,18,19,20,21,27,28,29,14,11,23,10,12,13,22,16,15,17,30,39,40,41,31,33,32,35,34,36,37,38/E:(1,2)(5,6)(9,10)(13,14)(15,16)(31,32,33)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s13;;;;s18;s19;s10s13;s18s19;s14;;;s11;;s25s26s28;s12;s14s15;s15s17s22;s20s21s27;d15;d16;d17;s16s28;s17s23;s30;s30;s30;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;s28;s29;s31;s33;/rC:10.8551,-4.8077,0;3.1412,-1.8543,0;10.8623,-3.8077,0;9.9883,-5.3065,0;2.8038,-2.7957,0;2.4991,-1.0877,0;9.9939,-3.3014,0;9.12,-4.8002,0;1.8142,-2.9723,0;1.5095,-1.2642,0;9.1184,-3.795,0;1.162,-2.2074,0;;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;3.2491,-.8771,0;5.4009,-3.5236,0;5.1036,-1.8143,0;6.3912,-3.3514,0;6.0939,-1.6421,0;.8674,-.4976,0;4.7621,-2.7542,0;-.8675,1.5026,0;-3.9639,-.1395,0;-4.328,-1.506,0;8.2545,-3.2913,0;-2.5974,-.5036,0;-3.4627,-1.0048,0;.1776,-2.3831,0;.8674,1.5126,0;1.7348,0,0;6.7428,-2.4097,0;2.6023,1.5026,0;-.864,-1.5012,0;4.1158,-.3783,0;-1.732,-.0024,0;3.2477,-1.8771,0;.3532,-3.3675,0;.0019,-1.3986,0;-.8069,-2.5587,0;11.287,-5.0596,0;3.6334,-1.7665,0;11.2967,-3.5602,0;9.9869,-5.8065,0;3.1265,-3.1776,0;2.6698,-.6177,0;9.9976,-2.8014,0;8.6866,-5.0496,0;1.6456,-3.443,0;4.9668,-3.7718,0;5.5703,-3.994,0;5.1043,-1.3143,0;4.6112,-1.7273,0;6.389,-3.8514,0;6.883,-3.4413,0;6.5265,-1.3914,0;5.9231,-1.1721,0;.5464,-.8809,0;4.4394,-3.1361,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-3.5312,.1111,0;-4.2145,.2932,0;-4.3966,-.3901,0;-4.5786,-1.0733,0;-4.0775,-1.9387,0;-4.7607,-1.7566,0;8.5064,-2.8593,0;8.0026,-3.7232,0;-2.3468,-.9363,0;-2.848,-.0709,0;-3.2121,-1.4375,0;.8674,2.0126,0;7.0643,-2.0268,0;
Duplicates	CHEMBL111662_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111662_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111662_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111662_s0_p7_t0.sdf