CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195040_s0_t1 (2537703)

Formula C₂₀H₁₇F₃N₂O₃

MW 390.37

InChIKey IPNWGEPUQVBDHR-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.0546

PSA 67.76

MR 103.227

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.39111

PM7_Total_Energy_ev -5341.36261

PM7_Electronic_Energy_ev -40822.20137

PM7_Dipole_Debye 7.02614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.059

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 347.99

PM7_COSMO_Volue_cubic_ang 444.13

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 10.059

PM7_Energy_Gap_ev 8.969

PM7_Global_Hardness_ev 4.4845

PM7_Global_Softness_ev 0.2229902999219534

PM7_Chemical_Potential_ev -5.5745

PM7_Electronigativity_ev 5.5745

PM7_Back_Donation_Energy_ev -1.121125

PM7_Electrophilicity_ev 3.4647173876686366

OPENEYE_Name benzyl (5~{R},6~{S})-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1~{H}-pyrimidine-5-carboxylate

SMILES c1ccc(cc1)COC(=O)C2C(=NC(=O)NC2c3cccc(c3)C(F)(F)F)C

Canonical_SMILES O=C([C@H]1C(=NC(=O)N[C@@H]1c1cccc(c1)C(F)(F)F)C)OCc1ccccc1

InChI 1/C20H17F3N2O3/c1-12-16(18(26)28-11-13-6-3-2-4-7-13)17(25-19(27)24-12)14-8-5-9-15(10-14)20(21,22)23/h2-10,16-17H,11H2,1H3,(H,25,27)/f/h25H

InChI_3D 1S/C20H17F3N2O3/c1-12-16(18(26)28-11-13-6-3-2-4-7-13)17(25-19(27)24-12)14-8-5-9-15(10-14)20(21,22)23/h2-10,16-17H,11H2,1H3,(H,25,27)/t16-,17+/m0/s1

AuxInfo 1/1/N:18,1,2,3,4,6,7,5,8,9,19,14,11,10,12,13,17,16,15,20,26,27,28,21,22,24,23,25/E:(3,4)(6,7)(21,22,23)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;s13;;s13;s10s13;s14;s11;s12;d14s15;s15s17;d15;d16;s16s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s17;s18;s18;s18;s19;s19;s22;/rC:-2.9447,-5.5921,0;-1.9597,-5.4195,0;-3.5911,-4.8291,0;2.2883,-3.5486,0;1.6495,-2.7791,0;-1.6176,-4.4743,0;-3.2491,-3.8839,0;3.2786,-3.3764,0;2.9814,-1.667,0;1.991,-1.8392,0;-2.2606,-3.7017,0;3.6302,-2.4347,0;;0,1.0051,0;1.7348,1.0051,0;-.5955,-1.6456,0;.8674,-.4976,0;-.8675,1.5026,0;-1.9203,-2.7613,0;4.6154,-2.2634,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.0487,-2.4104,0;-1.58,-1.821,0;4.7867,-3.2486,0;4.4441,-1.2782,0;5.6006,-2.0921,0;-3.1148,-6.0623,0;-1.6381,-5.8024,0;-4.0832,-4.9175,0;2.1155,-4.0178,0;1.1569,-2.8648,0;-1.1251,-4.388,0;-3.5723,-3.5024,0;3.598,-3.7611,0;3.1521,-1.1971,0;-.4925,.0864,0;.5464,-.8809,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-1.4501,-2.9315,0;-2.3904,-2.5912,0;2.1675,-.2506,0;

Duplicates CHEMBL5195040_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195040_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195040_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195040_s0_t1.sdf

Formula	C₂₀H₁₇F₃N₂O₃
MW	390.37
InChIKey	IPNWGEPUQVBDHR-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.0546
PSA	67.76
MR	103.227
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.39111
PM7_Total_Energy_ev	-5341.36261
PM7_Electronic_Energy_ev	-40822.20137
PM7_Dipole_Debye	7.02614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.059
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	347.99
PM7_COSMO_Volue_cubic_ang	444.13
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	10.059
PM7_Energy_Gap_ev	8.969
PM7_Global_Hardness_ev	4.4845
PM7_Global_Softness_ev	0.2229902999219534
PM7_Chemical_Potential_ev	-5.5745
PM7_Electronigativity_ev	5.5745
PM7_Back_Donation_Energy_ev	-1.121125
PM7_Electrophilicity_ev	3.4647173876686366
OPENEYE_Name	benzyl (5~{R},6~{S})-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1~{H}-pyrimidine-5-carboxylate
SMILES	c1ccc(cc1)COC(=O)C2C(=NC(=O)NC2c3cccc(c3)C(F)(F)F)C
Canonical_SMILES	O=C([C@H]1C(=NC(=O)N[C@@H]1c1cccc(c1)C(F)(F)F)C)OCc1ccccc1
InChI	1/C20H17F3N2O3/c1-12-16(18(26)28-11-13-6-3-2-4-7-13)17(25-19(27)24-12)14-8-5-9-15(10-14)20(21,22)23/h2-10,16-17H,11H2,1H3,(H,25,27)/f/h25H
InChI_3D	1S/C20H17F3N2O3/c1-12-16(18(26)28-11-13-6-3-2-4-7-13)17(25-19(27)24-12)14-8-5-9-15(10-14)20(21,22)23/h2-10,16-17H,11H2,1H3,(H,25,27)/t16-,17+/m0/s1
AuxInfo	1/1/N:18,1,2,3,4,6,7,5,8,9,19,14,11,10,12,13,17,16,15,20,26,27,28,21,22,24,23,25/E:(3,4)(6,7)(21,22,23)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCNNOOOFFFHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;d8s9;;s13;;s13;s10s13;s14;s11;s12;d14s15;s15s17;d15;d16;s16s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s17;s18;s18;s18;s19;s19;s22;/rC:-2.9447,-5.5921,0;-1.9597,-5.4195,0;-3.5911,-4.8291,0;2.2883,-3.5486,0;1.6495,-2.7791,0;-1.6176,-4.4743,0;-3.2491,-3.8839,0;3.2786,-3.3764,0;2.9814,-1.667,0;1.991,-1.8392,0;-2.2606,-3.7017,0;3.6302,-2.4347,0;;0,1.0051,0;1.7348,1.0051,0;-.5955,-1.6456,0;.8674,-.4976,0;-.8675,1.5026,0;-1.9203,-2.7613,0;4.6154,-2.2634,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;.0487,-2.4104,0;-1.58,-1.821,0;4.7867,-3.2486,0;4.4441,-1.2782,0;5.6006,-2.0921,0;-3.1148,-6.0623,0;-1.6381,-5.8024,0;-4.0832,-4.9175,0;2.1155,-4.0178,0;1.1569,-2.8648,0;-1.1251,-4.388,0;-3.5723,-3.5024,0;3.598,-3.7611,0;3.1521,-1.1971,0;-.4925,.0864,0;.5464,-.8809,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-1.4501,-2.9315,0;-2.3904,-2.5912,0;2.1675,-.2506,0;
Duplicates	CHEMBL5195040_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195040_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195040_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195040_s0_t1.sdf