CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110311_s0_p0_t0 (11144)

Formula C₂₈H₃₀F₃N₃O₅

MW 545.56

InChIKey IKTCQXBLEMUSIF-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 72

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 5.49

logP 5.613

PSA 88.18

MR 147.38

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.63626

PM7_Total_Energy_ev -7277.00584

PM7_Electronic_Energy_ev -70340.64452

PM7_Dipole_Debye 6.95189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -0.669

PM7_COSMO_Area_square_ang 496.86

PM7_COSMO_Volue_cubic_ang 630.62

PM7_Electron_Affinity_ev 0.669

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 2.7636048841769827

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

SMILES c1ccc(cc1)CN2CCC(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]1CCN(C1)Cc1ccccc1)C

InChI 1/C28H30F3N3O5/c1-17(2)38-25(35)23-18(3)32-26(36)34(24(23)21-11-7-8-12-22(21)28(29,30)31)27(37)39-20-13-14-33(16-20)15-19-9-5-4-6-10-19/h4-12,17,20,24H,13-16H2,1-3H3,(H,32,36)/f/h32H

InChI_3D 1S/C28H30F3N3O5/c1-17(2)38-25(35)23-18(3)32-26(36)34(24(23)21-11-7-8-12-22(21)28(29,30)31)27(37)39-20-13-14-33(16-20)15-19-9-5-4-6-10-19/h4-12,17,20,24H,13-16H2,1-3H3,(H,32,36)/t20-,24-/m1/s1

AuxInfo 1/1/N:24,25,23,1,3,4,2,5,7,8,6,9,18,19,26,20,27,14,11,22,10,12,13,21,16,15,17,28,37,38,39,29,31,30,33,32,34,35,36/E:(1,2)(5,6)(9,10)(29,30,31)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s13;;;s18;;s10s13;s18s20;s14;;;s11;s24s25;s12;s14s15;s15s17s21;s19s20s26;d15;d16;d17;s16s27;s17s22;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s29;/rC:8.8657,1.0211,0;3.1412,-1.8543,0;7.8891,1.2363,0;9.1732,.0695,0;2.8038,-2.7957,0;2.4991,-1.0877,0;7.2131,.4923,0;8.4972,-.6745,0;1.8142,-2.9723,0;1.5095,-1.2642,0;7.5138,-.4668,0;1.162,-2.2074,0;;0,1.0051,0;1.7348,1.0051,0;-1.5143,-.8771,0;3.2491,-.8771,0;5.5043,-3.4265,0;6.3705,-2.9269,0;5.17,-1.8394,0;.8674,-.4976,0;4.7621,-2.7542,0;-.8675,1.5026,0;-2.8795,-1.513,0;-1.8771,-3.2436,0;6.8413,-1.2069,0;-2.3783,-2.3783,0;.1776,-2.3831,0;.8674,1.5126,0;1.7348,0,0;6.1688,-1.9471,0;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;9.202,1.3911,0;3.6334,-1.7665,0;7.7374,1.7127,0;9.662,-.0359,0;3.1265,-3.1776,0;2.6698,-.6177,0;6.7249,.5999,0;8.651,-1.1502,0;1.6456,-3.443,0;5.1321,-3.7603,0;5.7977,-3.8314,0;6.5728,-3.3842,0;6.8467,-2.7745,0;5.2749,-1.3506,0;4.6947,-1.6843,0;.5464,-.8809,0;4.4673,-3.1581,0;-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;6.4712,-.8707,0;7.2113,-1.5432,0;-2.811,-2.6289,0;.8674,2.0126,0;

Duplicates CHEMBL110311_s0_p0_t0;CHEMBL322261_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110311_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110311_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110311_s0_p0_t0.sdf

Formula	C₂₈H₃₀F₃N₃O₅
MW	545.56
InChIKey	IKTCQXBLEMUSIF-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	72
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	5.49
logP	5.613
PSA	88.18
MR	147.38
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.63626
PM7_Total_Energy_ev	-7277.00584
PM7_Electronic_Energy_ev	-70340.64452
PM7_Dipole_Debye	6.95189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-0.669
PM7_COSMO_Area_square_ang	496.86
PM7_COSMO_Volue_cubic_ang	630.62
PM7_Electron_Affinity_ev	0.669
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	2.7636048841769827
OPENEYE_Name	~{O}3-[(1~{R},3~{R})-1-benzylpyrrolidin-3-yl] ~{O}5-isopropyl (4~{R})-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILES	c1ccc(cc1)CN2CCC(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]1CCN(C1)Cc1ccccc1)C
InChI	1/C28H30F3N3O5/c1-17(2)38-25(35)23-18(3)32-26(36)34(24(23)21-11-7-8-12-22(21)28(29,30)31)27(37)39-20-13-14-33(16-20)15-19-9-5-4-6-10-19/h4-12,17,20,24H,13-16H2,1-3H3,(H,32,36)/f/h32H
InChI_3D	1S/C28H30F3N3O5/c1-17(2)38-25(35)23-18(3)32-26(36)34(24(23)21-11-7-8-12-22(21)28(29,30)31)27(37)39-20-13-14-33(16-20)15-19-9-5-4-6-10-19/h4-12,17,20,24H,13-16H2,1-3H3,(H,32,36)/t20-,24-/m1/s1
AuxInfo	1/1/N:24,25,23,1,3,4,2,5,7,8,6,9,18,19,26,20,27,14,11,22,10,12,13,21,16,15,17,28,37,38,39,29,31,30,33,32,34,35,36/E:(1,2)(5,6)(9,10)(29,30,31)/F:m/E:m/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s13;;;s18;;s10s13;s18s20;s14;;;s11;s24s25;s12;s14s15;s15s17s21;s19s20s26;d15;d16;d17;s16s27;s17s22;s28;s28;s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s29;/rC:8.8657,1.0211,0;3.1412,-1.8543,0;7.8891,1.2363,0;9.1732,.0695,0;2.8038,-2.7957,0;2.4991,-1.0877,0;7.2131,.4923,0;8.4972,-.6745,0;1.8142,-2.9723,0;1.5095,-1.2642,0;7.5138,-.4668,0;1.162,-2.2074,0;;0,1.0051,0;1.7348,1.0051,0;-1.5143,-.8771,0;3.2491,-.8771,0;5.5043,-3.4265,0;6.3705,-2.9269,0;5.17,-1.8394,0;.8674,-.4976,0;4.7621,-2.7542,0;-.8675,1.5026,0;-2.8795,-1.513,0;-1.8771,-3.2436,0;6.8413,-1.2069,0;-2.3783,-2.3783,0;.1776,-2.3831,0;.8674,1.5126,0;1.7348,0,0;6.1688,-1.9471,0;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;9.202,1.3911,0;3.6334,-1.7665,0;7.7374,1.7127,0;9.662,-.0359,0;3.1265,-3.1776,0;2.6698,-.6177,0;6.7249,.5999,0;8.651,-1.1502,0;1.6456,-3.443,0;5.1321,-3.7603,0;5.7977,-3.8314,0;6.5728,-3.3842,0;6.8467,-2.7745,0;5.2749,-1.3506,0;4.6947,-1.6843,0;.5464,-.8809,0;4.4673,-3.1581,0;-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;6.4712,-.8707,0;7.2113,-1.5432,0;-2.811,-2.6289,0;.8674,2.0126,0;
Duplicates	CHEMBL110311_s0_p0_t0;CHEMBL322261_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110311_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110311_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110311_s0_p0_t0.sdf