CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190259_t0 (2532444)

Formula C₂₇H₂₈F₃N₃O₅

MW 531.53

InChIKey CZZPPQVNWQRGIE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.14

logP 4.4079

PSA 93.89

MR 138.219

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -285.06154

PM7_Total_Energy_ev -7126.22788

PM7_Electronic_Energy_ev -65456.77546

PM7_Dipole_Debye 8.23094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 502.79

PM7_COSMO_Volue_cubic_ang 605.91

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -4.8185

PM7_Electronigativity_ev 4.8185

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 2.8064719267496674

OPENEYE_Name 1-(2,6-dimethoxyphenyl)-6-hydroxy-5-[(3~{R})-3-phenylpyrrolidine-1-carbonyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one

SMILES c1ccc(cc1)C2CCN(C2)C(=O)c3c(n(c(nc3=O)CCCC(F)(F)F)c4c(cccc4OC)OC)O

Canonical_SMILES COc1cccc(c1n1c(CCCC(F)(F)F)nc(=O)c(c1O)C(=O)N1CC[C@@H](C1)c1ccccc1)OC

InChI 1/C27H28F3N3O5/c1-37-19-10-6-11-20(38-2)23(19)33-21(12-7-14-27(28,29)30)31-24(34)22(26(33)36)25(35)32-15-13-18(16-32)17-8-4-3-5-9-17/h3-6,8-11,18,36H,7,12-16H2,1-2H3

InChI_3D 1S/C27H28F3N3O5/c1-37-19-10-6-11-20(38-2)23(19)33-21(12-7-14-27(28,29)30)31-24(34)22(26(33)36)25(35)32-15-13-18(16-32)17-8-4-3-5-9-17/h3-6,8-11,18,36H,7,12-16H2,1-2H3/t18-/m0/s1

AuxInfo 1/0/N:22,23,1,2,3,4,25,5,6,7,8,24,18,26,19,20,9,21,11,12,16,13,10,15,17,14,27,36,37,38,28,30,29,31,32,33,34,35/E:(1,2)(4,5)(8,9)(10,11)(19,20)(28,29,30)(37,38)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;;d13;s13;;s13;;s18;;s9s18s20;;;s16;s24;s25;s26;s15d16;s10s14s16;s17s19s20;d15;d17;s14;s11s22;s12s23;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s33;/rC:-5.6838,-4.2196,0;-5.0135,-4.9617,0;-5.3819,-3.2662,0;.8585,4.5177,0;-4.0312,-4.7482,0;-4.3996,-3.0528,0;-.0047,4.0127,0;1.7305,4.0177,0;-3.7193,-3.7927,0;.8674,2.5126,0;-.0046,3.0126,0;1.7394,3.0126,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5143,-.8771,0;-1.0077,-3.4182,0;-.7039,-2.4655,0;-2.3237,-2.4703,0;-2.0092,-3.4211,0;-1.7367,3.01,0;3.4714,3.0177,0;2.6023,1.5026,0;3.0998,.6351,0;3.5973,-.2323,0;4.0948,-1.0998,0;1.7348,0,0;.8674,1.5126,0;-1.513,-1.8771,0;.8674,-1.4976,0;-2.381,-.3783,0;-.8675,1.5026,0;-.8699,2.5113,0;2.6069,2.5152,0;4.9622,-.6023,0;3.2273,-1.5973,0;4.5922,-1.9673,0;-6.1724,-4.3258,0;-5.1665,-5.4377,0;-5.7186,-2.8967,0;.8563,5.0177,0;-3.696,-5.1193,0;-4.2486,-2.5761,0;-.4384,4.2614,0;2.162,4.2703,0;-1.058,-3.9157,0;-.5181,-3.5199,0;-.2464,-2.6673,0;-.4546,-2.0322,0;-2.5754,-2.0382,0;-2.7795,-2.6757,0;-1.955,-3.9182,0;-1.4873,3.4434,0;-1.986,2.5766,0;-2.17,3.2594,0;3.7227,2.5854,0;3.2201,3.45,0;3.9037,3.269,0;3.036,1.7513,0;2.3535,1.9363,0;3.5335,.8839,0;2.666,.3864,0;4.031,.0164,0;3.1635,-.4811,0;-1.2998,1.2513,0;

Duplicates CHEMBL5190259_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190259_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190259_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190259_t0.sdf

Formula	C₂₇H₂₈F₃N₃O₅
MW	531.53
InChIKey	CZZPPQVNWQRGIE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.14
logP	4.4079
PSA	93.89
MR	138.219
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-285.06154
PM7_Total_Energy_ev	-7126.22788
PM7_Electronic_Energy_ev	-65456.77546
PM7_Dipole_Debye	8.23094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	502.79
PM7_COSMO_Volue_cubic_ang	605.91
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-4.8185
PM7_Electronigativity_ev	4.8185
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	2.8064719267496674
OPENEYE_Name	1-(2,6-dimethoxyphenyl)-6-hydroxy-5-[(3~{R})-3-phenylpyrrolidine-1-carbonyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
SMILES	c1ccc(cc1)C2CCN(C2)C(=O)c3c(n(c(nc3=O)CCCC(F)(F)F)c4c(cccc4OC)OC)O
Canonical_SMILES	COc1cccc(c1n1c(CCCC(F)(F)F)nc(=O)c(c1O)C(=O)N1CC[C@@H](C1)c1ccccc1)OC
InChI	1/C27H28F3N3O5/c1-37-19-10-6-11-20(38-2)23(19)33-21(12-7-14-27(28,29)30)31-24(34)22(26(33)36)25(35)32-15-13-18(16-32)17-8-4-3-5-9-17/h3-6,8-11,18,36H,7,12-16H2,1-2H3
InChI_3D	1S/C27H28F3N3O5/c1-37-19-10-6-11-20(38-2)23(19)33-21(12-7-14-27(28,29)30)31-24(34)22(26(33)36)25(35)32-15-13-18(16-32)17-8-4-3-5-9-17/h3-6,8-11,18,36H,7,12-16H2,1-2H3/t18-/m0/s1
AuxInfo	1/0/N:22,23,1,2,3,4,25,5,6,7,8,24,18,26,19,20,9,21,11,12,16,13,10,15,17,14,27,36,37,38,28,30,29,31,32,33,34,35/E:(1,2)(4,5)(8,9)(10,11)(19,20)(28,29,30)(37,38)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;;d13;s13;;s13;;s18;;s9s18s20;;;s16;s24;s25;s26;s15d16;s10s14s16;s17s19s20;d15;d17;s14;s11s22;s12s23;s27;s27;s27;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s33;/rC:-5.6838,-4.2196,0;-5.0135,-4.9617,0;-5.3819,-3.2662,0;.8585,4.5177,0;-4.0312,-4.7482,0;-4.3996,-3.0528,0;-.0047,4.0127,0;1.7305,4.0177,0;-3.7193,-3.7927,0;.8674,2.5126,0;-.0046,3.0126,0;1.7394,3.0126,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-1.5143,-.8771,0;-1.0077,-3.4182,0;-.7039,-2.4655,0;-2.3237,-2.4703,0;-2.0092,-3.4211,0;-1.7367,3.01,0;3.4714,3.0177,0;2.6023,1.5026,0;3.0998,.6351,0;3.5973,-.2323,0;4.0948,-1.0998,0;1.7348,0,0;.8674,1.5126,0;-1.513,-1.8771,0;.8674,-1.4976,0;-2.381,-.3783,0;-.8675,1.5026,0;-.8699,2.5113,0;2.6069,2.5152,0;4.9622,-.6023,0;3.2273,-1.5973,0;4.5922,-1.9673,0;-6.1724,-4.3258,0;-5.1665,-5.4377,0;-5.7186,-2.8967,0;.8563,5.0177,0;-3.696,-5.1193,0;-4.2486,-2.5761,0;-.4384,4.2614,0;2.162,4.2703,0;-1.058,-3.9157,0;-.5181,-3.5199,0;-.2464,-2.6673,0;-.4546,-2.0322,0;-2.5754,-2.0382,0;-2.7795,-2.6757,0;-1.955,-3.9182,0;-1.4873,3.4434,0;-1.986,2.5766,0;-2.17,3.2594,0;3.7227,2.5854,0;3.2201,3.45,0;3.9037,3.269,0;3.036,1.7513,0;2.3535,1.9363,0;3.5335,.8839,0;2.666,.3864,0;4.031,.0164,0;3.1635,-.4811,0;-1.2998,1.2513,0;
Duplicates	CHEMBL5190259_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190259_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190259_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190259_t0.sdf