CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177726_p0 (93982)

Formula C₂₆H₃₃F₃N₂O₅

MW 510.56

InChIKey RSXGUJLKWYUPMC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.24

logP 3.9868

PSA 68.31

MR 135.037

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.64816

PM7_Total_Energy_ev -6885.02139

PM7_Electronic_Energy_ev -64768.61347

PM7_Dipole_Debye 7.92438

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -0.294

PM7_COSMO_Area_square_ang 469.49

PM7_COSMO_Volue_cubic_ang 604.52

PM7_Electron_Affinity_ev 0.294

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 8.164

PM7_Global_Hardness_ev 4.082

PM7_Global_Softness_ev 0.2449779519843214

PM7_Chemical_Potential_ev -4.376

PM7_Electronigativity_ev 4.376

PM7_Back_Donation_Energy_ev -1.0205

PM7_Electrophilicity_ev 2.3455874571288584

OPENEYE_Name diethyl 2,6-dimethyl-1-(2-morpholinoethyl)-4-[2-(trifluoromethyl)phenyl]-4~{H}-pyridine-3,5-dicarboxylate

SMILES c1ccc(c(c1)C2C(=C(N(C(=C2C(=O)OCC)C)CCN3CCOCC3)C)C(=O)OCC)C(F)(F)F

Canonical_SMILES CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(=C([C@@H]1c1ccccc1C(F)(F)F)C(=O)OCC)C

InChI 1/C26H33F3N2O5/c1-5-35-24(32)21-17(3)31(12-11-30-13-15-34-16-14-30)18(4)22(25(33)36-6-2)23(21)19-9-7-8-10-20(19)26(27,28)29/h7-10,23H,5-6,11-16H2,1-4H3

InChI_3D 1S/C26H33F3N2O5/c1-5-35-24(32)21-17(3)31(12-11-30-13-15-34-16-14-30)18(4)22(25(33)36-6-2)23(21)19-9-7-8-10-20(19)26(27,28)29/h7-10,23H,5-6,11-16H2,1-4H3

AuxInfo 1/0/N:20,21,18,19,24,25,1,2,3,4,23,22,13,14,15,16,9,10,5,6,7,8,17,11,12,26,34,35,36,28,27,29,30,31,32,33/E:(1,2)(3,4)(5,6)(13,14)(15,16)(17,18)(21,22)(24,25)(27,28,29)(32,33)(35,36)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7;s8;;;s13;s14;s5s7s8;s9;s10;;;;s22;s20;s21;s6;s9s10s22;s13s14s23;d11;d12;s15s16;s11s24;s12s25;s26;s26;s26;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:2.7553,-1.9318,0;2.4178,-2.8732,0;2.1132,-1.1652,0;1.4282,-3.0497,0;1.1236,-1.3417,0;.7761,-2.2848,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;;-2.3856,2.3732,0;1.735,2.0001,0;-4.3301,-.5075,0;4.3301,-.5075,0;0,3.0104,0;0,4.0104,0;-3.4648,-.0063,0;3.4648,-.0063,0;-.2084,-2.4604,0;0,2.0104,0;0,5.0104,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;0,7.0208,0;-2.5995,.495,0;2.5995,.495,0;-.0328,-3.4449,0;-.384,-1.476,0;-1.1928,-2.636,0;3.2475,-1.844,0;2.7405,-3.2551,0;2.2839,-.6952,0;1.2596,-3.5204,0;-1.0376,5.0377,0;-1.36,5.5942,0;1.36,5.5942,0;1.0376,5.0377,0;-1.3597,6.4253,0;-1.0404,6.9823,0;1.0404,6.9823,0;1.3597,6.4253,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-4.5808,-.0749,0;-4.7628,-.7582,0;-4.0795,-.9402,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.2142,-.4389,0;3.7155,.4264,0;

Duplicates ChEBI177726_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177726_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177726_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177726_p0.sdf

Formula	C₂₆H₃₃F₃N₂O₅
MW	510.56
InChIKey	RSXGUJLKWYUPMC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.24
logP	3.9868
PSA	68.31
MR	135.037
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.64816
PM7_Total_Energy_ev	-6885.02139
PM7_Electronic_Energy_ev	-64768.61347
PM7_Dipole_Debye	7.92438
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-0.294
PM7_COSMO_Area_square_ang	469.49
PM7_COSMO_Volue_cubic_ang	604.52
PM7_Electron_Affinity_ev	0.294
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	8.164
PM7_Global_Hardness_ev	4.082
PM7_Global_Softness_ev	0.2449779519843214
PM7_Chemical_Potential_ev	-4.376
PM7_Electronigativity_ev	4.376
PM7_Back_Donation_Energy_ev	-1.0205
PM7_Electrophilicity_ev	2.3455874571288584
OPENEYE_Name	diethyl 2,6-dimethyl-1-(2-morpholinoethyl)-4-[2-(trifluoromethyl)phenyl]-4~{H}-pyridine-3,5-dicarboxylate
SMILES	c1ccc(c(c1)C2C(=C(N(C(=C2C(=O)OCC)C)CCN3CCOCC3)C)C(=O)OCC)C(F)(F)F
Canonical_SMILES	CCOC(=O)C1=C(C)N(CCN2CCOCC2)C(=C([C@@H]1c1ccccc1C(F)(F)F)C(=O)OCC)C
InChI	1/C26H33F3N2O5/c1-5-35-24(32)21-17(3)31(12-11-30-13-15-34-16-14-30)18(4)22(25(33)36-6-2)23(21)19-9-7-8-10-20(19)26(27,28)29/h7-10,23H,5-6,11-16H2,1-4H3
InChI_3D	1S/C26H33F3N2O5/c1-5-35-24(32)21-17(3)31(12-11-30-13-15-34-16-14-30)18(4)22(25(33)36-6-2)23(21)19-9-7-8-10-20(19)26(27,28)29/h7-10,23H,5-6,11-16H2,1-4H3
AuxInfo	1/0/N:20,21,18,19,24,25,1,2,3,4,23,22,13,14,15,16,9,10,5,6,7,8,17,11,12,26,34,35,36,28,27,29,30,31,32,33/E:(1,2)(3,4)(5,6)(13,14)(15,16)(17,18)(21,22)(24,25)(27,28,29)(32,33)(35,36)/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;d7;d8;s7;s8;;;s13;s14;s5s7s8;s9;s10;;;;s22;s20;s21;s6;s9s10s22;s13s14s23;d11;d12;s15s16;s11s24;s12s25;s26;s26;s26;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:2.7553,-1.9318,0;2.4178,-2.8732,0;2.1132,-1.1652,0;1.4282,-3.0497,0;1.1236,-1.3417,0;.7761,-2.2848,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7328,-.0038,0;1.7328,-.0038,0;-.8675,5.5079,0;.8675,5.5079,0;-.8675,6.5131,0;.8675,6.5131,0;;-2.3856,2.3732,0;1.735,2.0001,0;-4.3301,-.5075,0;4.3301,-.5075,0;0,3.0104,0;0,4.0104,0;-3.4648,-.0063,0;3.4648,-.0063,0;-.2084,-2.4604,0;0,2.0104,0;0,5.0104,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;0,7.0208,0;-2.5995,.495,0;2.5995,.495,0;-.0328,-3.4449,0;-.384,-1.476,0;-1.1928,-2.636,0;3.2475,-1.844,0;2.7405,-3.2551,0;2.2839,-.6952,0;1.2596,-3.5204,0;-1.0376,5.0377,0;-1.36,5.5942,0;1.36,5.5942,0;1.0376,5.0377,0;-1.3597,6.4253,0;-1.0404,6.9823,0;1.0404,6.9823,0;1.3597,6.4253,0;-.321,-.3833,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-4.5808,-.0749,0;-4.7628,-.7582,0;-4.0795,-.9402,0;4.5808,-.0749,0;4.0795,-.9402,0;4.7628,-.7582,0;.5,3.0104,0;-.5,3.0104,0;-.5,4.0104,0;.5,4.0104,0;-3.2142,-.4389,0;-3.7155,.4264,0;3.2142,-.4389,0;3.7155,.4264,0;
Duplicates	ChEBI177726_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177726_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177726_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177726_p0.sdf