CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110311_s0_p7_t0 (11145)

Formula C₂₈H₃₁F₃N₃O₅

MW 546.57

InChIKey IKTCQXBLEMUSIF-FIXQTBSVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 73

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 5.49

logP 5.8272

PSA 89.38

MR 148.342

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.27814

PM7_Total_Energy_ev -7284.52431

PM7_Electronic_Energy_ev -73049.72537

PM7_Dipole_Debye 18.25884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.862

PM7_LUMO_Energy_ev -3.642

PM7_COSMO_Area_square_ang 466.58

PM7_COSMO_Volue_cubic_ang 634.25

PM7_Electron_Affinity_ev 3.642

PM7_Ionization_Energy_ev 11.862

PM7_Energy_Gap_ev 8.22

PM7_Global_Hardness_ev 4.11

PM7_Global_Softness_ev 0.24330900243309003

PM7_Chemical_Potential_ev -7.752

PM7_Electronigativity_ev 7.752

PM7_Back_Donation_Energy_ev -1.0275

PM7_Electrophilicity_ev 7.310645255474452

OPENEYE_Name ~{O}3-[(1~{R},3~{R})-1-benzylpyrrolidin-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+]2CCC(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]1CC[N@@H+](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)/p+1/fC28H31F3N3O5/h32-33H/q+1

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)/p+1/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:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:11.1247,.4008,0;3.6228,-2.4293,0;10.5435,1.2146,0;10.7159,-.5118,0;3.2854,-3.3707,0;2.9806,-1.6627,0;9.5432,1.1146,0;9.7157,-.6118,0;2.2958,-3.5472,0;1.991,-1.8392,0;9.1243,.201,0;1.6436,-2.7824,0;;0,1.0051,0;1.7348,1.0051,0;-1.5143,-.8771,0;2.6001,-.5012,0;5.7234,-1.5519,0;6.5896,-1.0522,0;5.3891,.0353,0;.8674,-.4976,0;4.9812,-.8795,0;-.8675,1.5026,0;-2.8795,-1.513,0;-1.8771,-3.2436,0;8.1292,.1016,0;-2.3783,-2.3783,0;.6592,-2.958,0;.8674,1.5126,0;1.7348,0,0;6.3879,-.0724,0;2.6023,1.5026,0;-2.381,-.3783,0;2.5987,-1.5012,0;-1.513,-1.8771,0;3.4668,-.0024,0;.8348,-3.9425,0;.4835,-1.9736,0;-.3253,-3.1337,0;11.6222,.4505,0;4.115,-2.3415,0;10.7498,1.67,0;11.0083,-.9174,0;3.6081,-3.7526,0;3.1514,-1.1927,0;9.2526,1.5215,0;9.5113,-1.0681,0;2.1271,-4.0179,0;5.3512,-1.8856,0;6.0168,-1.9567,0;6.7919,-1.5095,0;7.0658,-.8998,0;5.494,.5241,0;4.9138,.1904,0;.5464,-.8809,0;4.6864,-1.2834,0;-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;8.0795,.5991,0;8.1789,-.3959,0;-2.811,-2.6289,0;.8674,2.0126,0;6.3898,.4276,0;

Duplicates CHEMBL110311_s0_p7_t0;CHEMBL322261_s0_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110311_s0_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110311_s0_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110311_s0_p7_t0.sdf

Formula	C₂₈H₃₁F₃N₃O₅
MW	546.57
InChIKey	IKTCQXBLEMUSIF-FIXQTBSVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	73
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	5.49
logP	5.8272
PSA	89.38
MR	148.342
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.27814
PM7_Total_Energy_ev	-7284.52431
PM7_Electronic_Energy_ev	-73049.72537
PM7_Dipole_Debye	18.25884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.862
PM7_LUMO_Energy_ev	-3.642
PM7_COSMO_Area_square_ang	466.58
PM7_COSMO_Volue_cubic_ang	634.25
PM7_Electron_Affinity_ev	3.642
PM7_Ionization_Energy_ev	11.862
PM7_Energy_Gap_ev	8.22
PM7_Global_Hardness_ev	4.11
PM7_Global_Softness_ev	0.24330900243309003
PM7_Chemical_Potential_ev	-7.752
PM7_Electronigativity_ev	7.752
PM7_Back_Donation_Energy_ev	-1.0275
PM7_Electrophilicity_ev	7.310645255474452
OPENEYE_Name	~{O}3-[(1~{R},3~{R})-1-benzylpyrrolidin-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+]2CCC(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]1CC[N@@H+](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)/p+1/fC28H31F3N3O5/h32-33H/q+1
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)/p+1/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:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;/rC:11.1247,.4008,0;3.6228,-2.4293,0;10.5435,1.2146,0;10.7159,-.5118,0;3.2854,-3.3707,0;2.9806,-1.6627,0;9.5432,1.1146,0;9.7157,-.6118,0;2.2958,-3.5472,0;1.991,-1.8392,0;9.1243,.201,0;1.6436,-2.7824,0;;0,1.0051,0;1.7348,1.0051,0;-1.5143,-.8771,0;2.6001,-.5012,0;5.7234,-1.5519,0;6.5896,-1.0522,0;5.3891,.0353,0;.8674,-.4976,0;4.9812,-.8795,0;-.8675,1.5026,0;-2.8795,-1.513,0;-1.8771,-3.2436,0;8.1292,.1016,0;-2.3783,-2.3783,0;.6592,-2.958,0;.8674,1.5126,0;1.7348,0,0;6.3879,-.0724,0;2.6023,1.5026,0;-2.381,-.3783,0;2.5987,-1.5012,0;-1.513,-1.8771,0;3.4668,-.0024,0;.8348,-3.9425,0;.4835,-1.9736,0;-.3253,-3.1337,0;11.6222,.4505,0;4.115,-2.3415,0;10.7498,1.67,0;11.0083,-.9174,0;3.6081,-3.7526,0;3.1514,-1.1927,0;9.2526,1.5215,0;9.5113,-1.0681,0;2.1271,-4.0179,0;5.3512,-1.8856,0;6.0168,-1.9567,0;6.7919,-1.5095,0;7.0658,-.8998,0;5.494,.5241,0;4.9138,.1904,0;.5464,-.8809,0;4.6864,-1.2834,0;-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;8.0795,.5991,0;8.1789,-.3959,0;-2.811,-2.6289,0;.8674,2.0126,0;6.3898,.4276,0;
Duplicates	CHEMBL110311_s0_p7_t0;CHEMBL322261_s0_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110311_s0_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110311_s0_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110311_s0_p7_t0.sdf