CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111662_s0_p0_t0 (12725)

Formula C₃₀H₃₄F₃N₃O₅

MW 573.62

InChIKey SUEFKCGTIDVUOI-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 6.2

logP 6.2507

PSA 88.18

MR 156.994

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -317.23784

PM7_Total_Energy_ev -7576.83789

PM7_Electronic_Energy_ev -74284.59119

PM7_Dipole_Debye 4.58393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -0.668

PM7_COSMO_Area_square_ang 523.34

PM7_COSMO_Volue_cubic_ang 668.93

PM7_Electron_Affinity_ev 0.668

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 8.122

PM7_Global_Hardness_ev 4.061

PM7_Global_Softness_ev 0.2462447672986949

PM7_Chemical_Potential_ev -4.729

PM7_Electronigativity_ev 4.729

PM7_Back_Donation_Energy_ev -1.01525

PM7_Electrophilicity_ev 2.7534401625215463

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

SMILES c1ccc(cc1)CN2CCC(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)OC1CCN(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)/f/h34H

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)/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:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:10.6939,-1.7226,0;3.1412,-1.8543,0;10.0551,-.9532,0;10.3523,-2.6625,0;2.8038,-2.7957,0;2.4991,-1.0877,0;9.0647,-1.1254,0;9.362,-2.8348,0;1.8142,-2.9723,0;1.5095,-1.2642,0;8.7132,-2.0671,0;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;7.728,-2.2384,0;-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;11.1865,-1.637,0;3.6334,-1.7665,0;10.2279,-.484,0;10.6734,-3.0459,0;3.1265,-3.1776,0;2.6698,-.6177,0;8.7454,-.7407,0;9.1913,-3.3047,0;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;7.6423,-1.7458,0;7.8136,-2.731,0;-2.3468,-.9363,0;-2.848,-.0709,0;-3.2121,-1.4375,0;.8674,2.0126,0;

Duplicates CHEMBL111662_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111662_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111662_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111662_s0_p0_t0.sdf

Formula	C₃₀H₃₄F₃N₃O₅
MW	573.62
InChIKey	SUEFKCGTIDVUOI-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	6.2
logP	6.2507
PSA	88.18
MR	156.994
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-317.23784
PM7_Total_Energy_ev	-7576.83789
PM7_Electronic_Energy_ev	-74284.59119
PM7_Dipole_Debye	4.58393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-0.668
PM7_COSMO_Area_square_ang	523.34
PM7_COSMO_Volue_cubic_ang	668.93
PM7_Electron_Affinity_ev	0.668
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	8.122
PM7_Global_Hardness_ev	4.061
PM7_Global_Softness_ev	0.2462447672986949
PM7_Chemical_Potential_ev	-4.729
PM7_Electronigativity_ev	4.729
PM7_Back_Donation_Energy_ev	-1.01525
PM7_Electrophilicity_ev	2.7534401625215463
OPENEYE_Name	~{O}3-(1-benzyl-4-piperidyl) ~{O}5-isobutyl (4~{R})-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILES	c1ccc(cc1)CN2CCC(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)OC1CCN(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)/f/h34H
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)/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:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:10.6939,-1.7226,0;3.1412,-1.8543,0;10.0551,-.9532,0;10.3523,-2.6625,0;2.8038,-2.7957,0;2.4991,-1.0877,0;9.0647,-1.1254,0;9.362,-2.8348,0;1.8142,-2.9723,0;1.5095,-1.2642,0;8.7132,-2.0671,0;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;7.728,-2.2384,0;-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;11.1865,-1.637,0;3.6334,-1.7665,0;10.2279,-.484,0;10.6734,-3.0459,0;3.1265,-3.1776,0;2.6698,-.6177,0;8.7454,-.7407,0;9.1913,-3.3047,0;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;7.6423,-1.7458,0;7.8136,-2.731,0;-2.3468,-.9363,0;-2.848,-.0709,0;-3.2121,-1.4375,0;.8674,2.0126,0;
Duplicates	CHEMBL111662_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111662_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111662_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111662_s0_p0_t0.sdf