CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195040_s0_t0 (2537702)

Formula C₂₀H₁₇F₃N₂O₃

MW 390.37

InChIKey DMTYXIBOBUNWOY-XBXBPLPCNA-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 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.14

logP 4.7343

PSA 67.43

MR 102.458

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.80542

PM7_Total_Energy_ev -5342.06877

PM7_Electronic_Energy_ev -41711.23839

PM7_Dipole_Debye 3.61715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.449

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 338.28

PM7_COSMO_Volue_cubic_ang 443.75

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 9.449

PM7_Energy_Gap_ev 8.774

PM7_Global_Hardness_ev 4.387

PM7_Global_Softness_ev 0.22794620469569182

PM7_Chemical_Potential_ev -5.062

PM7_Electronigativity_ev 5.062

PM7_Back_Donation_Energy_ev -1.09675

PM7_Electrophilicity_ev 2.9204289947572373

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

SMILES c1ccc(cc1)COC(=O)C2=C(NC(=O)NC2c3cccc(c3)C(F)(F)F)C

Canonical_SMILES O=C1NC(=C([C@H](N1)c1cccc(c1)C(F)(F)F)C(=O)OCc1ccccc1)C

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/h2-10,17H,11H2,1H3,(H2,24,25,27)/f/h24-25H

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/h2-10,17H,11H2,1H3,(H2,24,25,27)/t17-/m1/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;;d13;;s13;s10s13;s14;s11;s12;s14s15;s15s17;d15;d16;s16s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s18;s18;s19;s19;s21;s22;/rC:-4.3343,-3.5112,0;-4.3386,-2.5112,0;-3.469,-4.0125,0;3.6217,-2.4318,0;2.9763,-1.6679,0;-3.4687,-2.0074,0;-2.5992,-3.5087,0;3.2784,-3.3765,0;1.6477,-2.784,0;1.991,-1.8392,0;-2.5946,-2.5036,0;2.2897,-3.5574,0;;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,-.4976,0;-.8675,1.5026,0;-1.7293,-2.0024,0;1.9482,-4.4973,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-1.732,-.0024,0;-.864,-1.5012,0;2.888,-4.8388,0;1.0083,-4.1558,0;1.6066,-5.4372,0;-4.767,-3.7618,0;-4.7723,-2.2624,0;-3.469,-4.5125,0;4.114,-2.344,0;3.1471,-1.198,0;-3.4709,-1.5074,0;-2.1665,-3.7594,0;3.6011,-3.7584,0;1.1551,-2.8696,0;.5464,-.8809,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;.8674,2.0126,0;2.1675,-.2506,0;

Duplicates CHEMBL5195040_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195040_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195040_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195040_s0_t0.sdf

Formula	C₂₀H₁₇F₃N₂O₃
MW	390.37
InChIKey	DMTYXIBOBUNWOY-XBXBPLPCNA-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	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.14
logP	4.7343
PSA	67.43
MR	102.458
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.80542
PM7_Total_Energy_ev	-5342.06877
PM7_Electronic_Energy_ev	-41711.23839
PM7_Dipole_Debye	3.61715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.449
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	338.28
PM7_COSMO_Volue_cubic_ang	443.75
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	9.449
PM7_Energy_Gap_ev	8.774
PM7_Global_Hardness_ev	4.387
PM7_Global_Softness_ev	0.22794620469569182
PM7_Chemical_Potential_ev	-5.062
PM7_Electronigativity_ev	5.062
PM7_Back_Donation_Energy_ev	-1.09675
PM7_Electrophilicity_ev	2.9204289947572373
OPENEYE_Name	benzyl (4~{R})-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-pyrimidine-5-carboxylate
SMILES	c1ccc(cc1)COC(=O)C2=C(NC(=O)NC2c3cccc(c3)C(F)(F)F)C
Canonical_SMILES	O=C1NC(=C([C@H](N1)c1cccc(c1)C(F)(F)F)C(=O)OCc1ccccc1)C
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/h2-10,17H,11H2,1H3,(H2,24,25,27)/f/h24-25H
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/h2-10,17H,11H2,1H3,(H2,24,25,27)/t17-/m1/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;;d13;;s13;s10s13;s14;s11;s12;s14s15;s15s17;d15;d16;s16s19;s20;s20;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s18;s18;s18;s19;s19;s21;s22;/rC:-4.3343,-3.5112,0;-4.3386,-2.5112,0;-3.469,-4.0125,0;3.6217,-2.4318,0;2.9763,-1.6679,0;-3.4687,-2.0074,0;-2.5992,-3.5087,0;3.2784,-3.3765,0;1.6477,-2.784,0;1.991,-1.8392,0;-2.5946,-2.5036,0;2.2897,-3.5574,0;;0,1.0051,0;1.7348,1.0051,0;-.8653,-.5012,0;.8674,-.4976,0;-.8675,1.5026,0;-1.7293,-2.0024,0;1.9482,-4.4973,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;-1.732,-.0024,0;-.864,-1.5012,0;2.888,-4.8388,0;1.0083,-4.1558,0;1.6066,-5.4372,0;-4.767,-3.7618,0;-4.7723,-2.2624,0;-3.469,-4.5125,0;4.114,-2.344,0;3.1471,-1.198,0;-3.4709,-1.5074,0;-2.1665,-3.7594,0;3.6011,-3.7584,0;1.1551,-2.8696,0;.5464,-.8809,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;.8674,2.0126,0;2.1675,-.2506,0;
Duplicates	CHEMBL5195040_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195040_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195040_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195040_s0_t0.sdf