CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108139_s0_p0_t0 (8701)

Formula C₂₉H₃₂F₃N₃O₅

MW 559.59

InChIKey FJGKVFWXFGAENH-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 75

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

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 5.99

logP 6.0031

PSA 88.18

MR 152.187

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.61361

PM7_Total_Energy_ev -7427.00626

PM7_Electronic_Energy_ev -74104.53068

PM7_Dipole_Debye 6.54385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 489.91

PM7_COSMO_Volue_cubic_ang 657.74

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 8.176

PM7_Global_Hardness_ev 4.088

PM7_Global_Softness_ev 0.2446183953033268

PM7_Chemical_Potential_ev -4.684

PM7_Electronigativity_ev 4.684

PM7_Back_Donation_Energy_ev -1.022

PM7_Electrophilicity_ev 2.6834461839530332

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

SMILES c1ccc(cc1)CN2CCCC(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]1CCCN(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)/f/h33H

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)/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:7.4778,2.1329,0;3.1412,-1.8543,0;6.4921,1.9645,0;8.1211,1.3672,0;2.8038,-2.7957,0;2.4991,-1.0877,0;6.1461,1.0207,0;7.7751,.4235,0;1.8142,-2.9723,0;1.5095,-1.2642,0;6.7858,.2454,0;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;6.4416,-.6935,0;-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;7.65,2.6024,0;3.6334,-1.7665,0;6.1722,2.3487,0;8.6136,1.4536,0;3.1265,-3.1776,0;2.6698,-.6177,0;5.6532,.9365,0;8.0967,.0406,0;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;5.9721,-.5214,0;6.911,-.8656,0;-2.811,-2.6289,0;.8674,2.0126,0;

Duplicates CHEMBL108139_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108139_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108139_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108139_s0_p0_t0.sdf

Formula	C₂₉H₃₂F₃N₃O₅
MW	559.59
InChIKey	FJGKVFWXFGAENH-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	75
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
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	5.99
logP	6.0031
PSA	88.18
MR	152.187
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.61361
PM7_Total_Energy_ev	-7427.00626
PM7_Electronic_Energy_ev	-74104.53068
PM7_Dipole_Debye	6.54385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	489.91
PM7_COSMO_Volue_cubic_ang	657.74
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	8.176
PM7_Global_Hardness_ev	4.088
PM7_Global_Softness_ev	0.2446183953033268
PM7_Chemical_Potential_ev	-4.684
PM7_Electronigativity_ev	4.684
PM7_Back_Donation_Energy_ev	-1.022
PM7_Electrophilicity_ev	2.6834461839530332
OPENEYE_Name	~{O}3-[(1~{R},3~{R})-1-benzyl-3-piperidyl] ~{O}5-isopropyl (4~{R})-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILES	c1ccc(cc1)CN2CCCC(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]1CCCN(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)/f/h33H
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)/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:7.4778,2.1329,0;3.1412,-1.8543,0;6.4921,1.9645,0;8.1211,1.3672,0;2.8038,-2.7957,0;2.4991,-1.0877,0;6.1461,1.0207,0;7.7751,.4235,0;1.8142,-2.9723,0;1.5095,-1.2642,0;6.7858,.2454,0;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;6.4416,-.6935,0;-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;7.65,2.6024,0;3.6334,-1.7665,0;6.1722,2.3487,0;8.6136,1.4536,0;3.1265,-3.1776,0;2.6698,-.6177,0;5.6532,.9365,0;8.0967,.0406,0;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;5.9721,-.5214,0;6.911,-.8656,0;-2.811,-2.6289,0;.8674,2.0126,0;
Duplicates	CHEMBL108139_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108139_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108139_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108139_s0_p0_t0.sdf