CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177726_p7 (93983)

Formula C₂₆H₃₄F₃N₂O₅

MW 511.56

InChIKey RSXGUJLKWYUPMC-KVSRUIJPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.24

logP 4.201

PSA 69.51

MR 136

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.64618

PM7_Total_Energy_ev -6891.81122

PM7_Electronic_Energy_ev -65752.50116

PM7_Dipole_Debye 25.11205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.074

PM7_LUMO_Energy_ev -4.325

PM7_COSMO_Area_square_ang 463.7

PM7_COSMO_Volue_cubic_ang 612.3

PM7_Electron_Affinity_ev 4.325

PM7_Ionization_Energy_ev 11.074

PM7_Energy_Gap_ev 6.749

PM7_Global_Hardness_ev 3.3745

PM7_Global_Softness_ev 0.29634019854793303

PM7_Chemical_Potential_ev -7.6995

PM7_Electronigativity_ev 7.6995

PM7_Back_Donation_Energy_ev -0.843625

PM7_Electrophilicity_ev 8.78386431323159

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

SMILES c1ccc(c(c1)C2C(=C(N(C(=C2C(=O)OCC)C)CC[NH+]3CCOCC3)C)C(=O)OCC)C(F)(F)F

Canonical_SMILES CCOC(=O)C1=C(C)N(CC[NH+]2CCOCC2)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/p+1/fC26H34F3N2O5/h30H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-.3457,6.6988,0;.9845,5.5848,0;.2997,7.4694,0;1.6299,6.3555,0;;-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;0,5.7604,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;1.2908,7.3017,0;-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;-.778,6.4475,0;-.6678,7.0812,0;1.4175,5.3348,0;.813,5.1152,0;-.134,7.7182,0;.4684,7.9401,0;2.0636,6.6042,0;1.9509,5.9722,0;-.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;-.4922,5.6726,0;

Duplicates ChEBI177726_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177726_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177726_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177726_p7.sdf

Formula	C₂₆H₃₄F₃N₂O₅
MW	511.56
InChIKey	RSXGUJLKWYUPMC-KVSRUIJPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.24
logP	4.201
PSA	69.51
MR	136
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.64618
PM7_Total_Energy_ev	-6891.81122
PM7_Electronic_Energy_ev	-65752.50116
PM7_Dipole_Debye	25.11205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.074
PM7_LUMO_Energy_ev	-4.325
PM7_COSMO_Area_square_ang	463.7
PM7_COSMO_Volue_cubic_ang	612.3
PM7_Electron_Affinity_ev	4.325
PM7_Ionization_Energy_ev	11.074
PM7_Energy_Gap_ev	6.749
PM7_Global_Hardness_ev	3.3745
PM7_Global_Softness_ev	0.29634019854793303
PM7_Chemical_Potential_ev	-7.6995
PM7_Electronigativity_ev	7.6995
PM7_Back_Donation_Energy_ev	-0.843625
PM7_Electrophilicity_ev	8.78386431323159
OPENEYE_Name	diethyl 2,6-dimethyl-1-(2-morpholin-4-ium-4-ylethyl)-4-[2-(trifluoromethyl)phenyl]-4~{H}-pyridine-3,5-dicarboxylate
SMILES	c1ccc(c(c1)C2C(=C(N(C(=C2C(=O)OCC)C)CC[NH+]3CCOCC3)C)C(=O)OCC)C(F)(F)F
Canonical_SMILES	CCOC(=O)C1=C(C)N(CC[NH+]2CCOCC2)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/p+1/fC26H34F3N2O5/h30H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/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;-.3457,6.6988,0;.9845,5.5848,0;.2997,7.4694,0;1.6299,6.3555,0;;-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;0,5.7604,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;1.2908,7.3017,0;-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;-.778,6.4475,0;-.6678,7.0812,0;1.4175,5.3348,0;.813,5.1152,0;-.134,7.7182,0;.4684,7.9401,0;2.0636,6.6042,0;1.9509,5.9722,0;-.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;-.4922,5.6726,0;
Duplicates	ChEBI177726_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177726_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177726_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177726_p7.sdf