CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38591 (12402)

Formula C₂₀H₂₁F₃N₂O₅

MW 426.4

InChIKey MXWAGQASUDSFBG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 4.0219

PSA 79.77

MR 101.001

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -284.28636

PM7_Total_Energy_ev -5984.88718

PM7_Electronic_Energy_ev -47397.65316

PM7_Dipole_Debye 6.09691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.615

PM7_LUMO_Energy_ev -1.116

PM7_COSMO_Area_square_ang 404.27

PM7_COSMO_Volue_cubic_ang 493.17

PM7_Electron_Affinity_ev 1.116

PM7_Ionization_Energy_ev 9.615

PM7_Energy_Gap_ev 8.499

PM7_Global_Hardness_ev 4.2495

PM7_Global_Softness_ev 0.23532180256500765

PM7_Chemical_Potential_ev -5.3655

PM7_Electronigativity_ev 5.3655

PM7_Back_Donation_Energy_ev -1.062375

PM7_Electrophilicity_ev 3.387291475467702

OPENEYE_Name methyl (~{E})-2-[2-[[2-isopropoxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxy-prop-2-enoate

SMILES c1ccc(c(c1)C(=COC)C(=O)OC)COc2cc(nc(n2)OC(C)C)C(F)(F)F

Canonical_SMILES CO/C=C(c1ccccc1COc1nc(OC(C)C)nc(c1)C(F)(F)F)/C(=O)OC

InChI 1/C20H21F3N2O5/c1-12(2)30-19-24-16(20(21,22)23)9-17(25-19)29-10-13-7-5-6-8-14(13)15(11-27-3)18(26)28-4/h5-9,11-12H,10H2,1-4H3

InChI_3D 1S/C20H21F3N2O5/c1-12(2)30-19-24-16(20(21,22)23)9-17(25-19)29-10-13-7-5-6-8-14(13)15(11-27-3)18(26)28-4/h5-9,11-12H,10H2,1-4H3/b15-11+

AuxInfo 1/0/N:14,15,16,17,2,1,4,3,5,18,11,19,7,6,12,8,9,13,10,20,28,29,30,21,22,23,26,27,24,25/E:(1,2)(21,22,23)/rA:51nCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s5;;;s6w11;s12;;;;;s7;s14s15;s8;s8d10;d9s10;d13;s9s18;s10s19;s11s16;s13s17;s20;s20;s20;s1;s2;s3;s4;s5;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:4.3405,-3.5028,0;4.3434,-2.5028,0;3.4759,-4.0053,0;3.4729,-2.0002,0;;2.6054,-3.5027,0;2.5994,-2.4976,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8733,-3.5078,0;1.7408,-4.0053,0;1.7438,-5.0053,0;3.6052,2.4997,0;1.6052,2.5055,0;-.8587,-3.5129,0;2.6142,-6.5027,0;1.7334,-1.9976,0;2.6052,2.5026,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8792,-5.5078,0;.8674,-1.4976,0;2.6023,1.5026,0;.0088,-4.0104,0;2.6113,-5.5027,0;-1.365,.6351,0;-.37,2.3701,0;-1.7349,2.0001,0;4.7735,-3.7528,0;4.7768,-2.2534,0;3.4766,-4.5053,0;3.4744,-1.5002,0;-.4327,-.2506,0;.8719,-3.0078,0;3.6066,2.9997,0;3.6037,1.9997,0;4.1052,2.4983,0;1.6037,2.0055,0;1.6066,3.0055,0;1.1052,2.5069,0;-1.1074,-3.9467,0;-.61,-3.0792,0;-1.2925,-3.2642,0;3.1142,-6.5012,0;2.1142,-6.5042,0;2.6157,-7.0027,0;1.4834,-2.4306,0;1.9834,-1.5646,0;2.6066,3.0026,0;

Duplicates ChEBI38591

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38591.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38591.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38591.sdf

Formula	C₂₀H₂₁F₃N₂O₅
MW	426.4
InChIKey	MXWAGQASUDSFBG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	4.0219
PSA	79.77
MR	101.001
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-284.28636
PM7_Total_Energy_ev	-5984.88718
PM7_Electronic_Energy_ev	-47397.65316
PM7_Dipole_Debye	6.09691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.615
PM7_LUMO_Energy_ev	-1.116
PM7_COSMO_Area_square_ang	404.27
PM7_COSMO_Volue_cubic_ang	493.17
PM7_Electron_Affinity_ev	1.116
PM7_Ionization_Energy_ev	9.615
PM7_Energy_Gap_ev	8.499
PM7_Global_Hardness_ev	4.2495
PM7_Global_Softness_ev	0.23532180256500765
PM7_Chemical_Potential_ev	-5.3655
PM7_Electronigativity_ev	5.3655
PM7_Back_Donation_Energy_ev	-1.062375
PM7_Electrophilicity_ev	3.387291475467702
OPENEYE_Name	methyl (~{E})-2-[2-[[2-isopropoxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxy-prop-2-enoate
SMILES	c1ccc(c(c1)C(=COC)C(=O)OC)COc2cc(nc(n2)OC(C)C)C(F)(F)F
Canonical_SMILES	CO/C=C(c1ccccc1COc1nc(OC(C)C)nc(c1)C(F)(F)F)/C(=O)OC
InChI	1/C20H21F3N2O5/c1-12(2)30-19-24-16(20(21,22)23)9-17(25-19)29-10-13-7-5-6-8-14(13)15(11-27-3)18(26)28-4/h5-9,11-12H,10H2,1-4H3
InChI_3D	1S/C20H21F3N2O5/c1-12(2)30-19-24-16(20(21,22)23)9-17(25-19)29-10-13-7-5-6-8-14(13)15(11-27-3)18(26)28-4/h5-9,11-12H,10H2,1-4H3/b15-11+
AuxInfo	1/0/N:14,15,16,17,2,1,4,3,5,18,11,19,7,6,12,8,9,13,10,20,28,29,30,21,22,23,26,27,24,25/E:(1,2)(21,22,23)/rA:51nCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;d5;s5;;;s6w11;s12;;;;;s7;s14s15;s8;s8d10;d9s10;d13;s9s18;s10s19;s11s16;s13s17;s20;s20;s20;s1;s2;s3;s4;s5;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;/rC:4.3405,-3.5028,0;4.3434,-2.5028,0;3.4759,-4.0053,0;3.4729,-2.0002,0;;2.6054,-3.5027,0;2.5994,-2.4976,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;.8733,-3.5078,0;1.7408,-4.0053,0;1.7438,-5.0053,0;3.6052,2.4997,0;1.6052,2.5055,0;-.8587,-3.5129,0;2.6142,-6.5027,0;1.7334,-1.9976,0;2.6052,2.5026,0;-.8675,1.5026,0;.8674,1.5126,0;1.7348,0,0;.8792,-5.5078,0;.8674,-1.4976,0;2.6023,1.5026,0;.0088,-4.0104,0;2.6113,-5.5027,0;-1.365,.6351,0;-.37,2.3701,0;-1.7349,2.0001,0;4.7735,-3.7528,0;4.7768,-2.2534,0;3.4766,-4.5053,0;3.4744,-1.5002,0;-.4327,-.2506,0;.8719,-3.0078,0;3.6066,2.9997,0;3.6037,1.9997,0;4.1052,2.4983,0;1.6037,2.0055,0;1.6066,3.0055,0;1.1052,2.5069,0;-1.1074,-3.9467,0;-.61,-3.0792,0;-1.2925,-3.2642,0;3.1142,-6.5012,0;2.1142,-6.5042,0;2.6157,-7.0027,0;1.4834,-2.4306,0;1.9834,-1.5646,0;2.6066,3.0026,0;
Duplicates	ChEBI38591
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38591.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38591.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38591.sdf