CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31668 (9655)

Formula C₂₈H₃₁N₃O₆

MW 505.57

InChIKey GUIBJJJLGSYNKE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 70

Rotat_Bonds 17

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.07

logP 4.6992

PSA 117.57

MR 135.711

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.33111

PM7_Total_Energy_ev -6187.63386

PM7_Electronic_Energy_ev -59187.289

PM7_Dipole_Debye 3.55085

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.591

PM7_LUMO_Energy_ev -1.113

PM7_COSMO_Area_square_ang 509.17

PM7_COSMO_Volue_cubic_ang 623.99

PM7_Electron_Affinity_ev 1.113

PM7_Ionization_Energy_ev 10.591

PM7_Energy_Gap_ev 9.478

PM7_Global_Hardness_ev 4.739

PM7_Global_Softness_ev 0.21101498206372651

PM7_Chemical_Potential_ev -5.852

PM7_Electronigativity_ev 5.852

PM7_Back_Donation_Energy_ev -1.18475

PM7_Electrophilicity_ev 3.6131994091580504

OPENEYE_Name 2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate

SMILES c1cc(cnc1)C(=O)OCC(CCCCCC)(COC(=O)c2cccnc2)COC(=O)c3cccnc3

Canonical_SMILES CCCCCCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1

InChI 1/C28H31N3O6/c1-2-3-4-5-12-28(19-35-25(32)22-9-6-13-29-16-22,20-36-26(33)23-10-7-14-30-17-23)21-37-27(34)24-11-8-15-31-18-24/h6-11,13-18H,2-5,12,19-21H2,1H3

InChI_3D 1S/C28H31N3O6/c1-2-3-4-5-12-28(19-35-25(32)22-9-6-13-29-16-22,20-36-26(33)23-10-7-14-30-17-23)21-37-27(34)24-11-8-15-31-18-24/h6-11,13-18H,2-5,12,19-21H2,1H3

AuxInfo 1/0/N:19,20,21,22,23,1,2,3,4,5,6,24,7,8,9,10,11,12,25,26,27,13,14,15,16,17,18,28,29,30,31,32,33,34,35,36,37/E:(6,7,8)(9,10,11)(13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)(29,30,31)(32,33,34)(35,36,37)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;;;;s4d10;s5d11;s6d12;s13;s14;s15;;s19;s20;s21;s22;s23;;;;s24s25s26s27;d7s10;d8s11;d9s12;d16;d17;d18;s16s25;s17s26;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-.8675,.4975,0;6.9195,-6.0151,0;-.5469,-5.4638,0;;6.0564,-5.5101,0;-.0418,-4.6007,0;-.8675,1.5027,0;7.7915,-5.515,0;-.0468,-6.3358,0;.8675,1.5027,0;6.9284,-4.01,0;1.4583,-5.4727,0;.8675,.4975,0;6.0564,-4.51,0;.9582,-4.6007,0;1.7328,-.0038,0;5.1911,-4.0088,0;1.4594,-3.7354,0;6.4695,3.1855,0;5.9682,2.3202,0;5.467,1.4549,0;4.9657,.5896,0;4.4645,-.2757,0;3.9632,-1.141,0;2.5966,-1.505,0;4.3272,-2.5075,0;2.9607,-2.8716,0;3.4619,-2.0063,0;0,2.0104,0;7.8004,-4.5099,0;.9583,-6.3447,0;2.5995,.495,0;4.3243,-4.5075,0;.9607,-2.8687,0;1.7313,-1.0038,0;5.1925,-3.0088,0;2.4594,-3.7369,0;-1.3001,.2469,0;6.9174,-6.5151,0;-1.0469,-5.4617,0;0,-.5,0;5.6227,-5.7588,0;-.2906,-4.167,0;-1.3012,1.7514,0;8.2231,-5.7676,0;-.2993,-6.7674,0;1.3012,1.7514,0;6.9284,-3.51,0;1.9583,-5.4727,0;6.9021,2.9349,0;6.0368,3.4362,0;6.7201,3.6182,0;5.5356,2.5709,0;6.4009,2.0696,0;5.0343,1.7056,0;5.8996,1.2043,0;4.5331,.8403,0;5.3984,.339,0;4.0318,-.025,0;4.8971,-.5263,0;3.5306,-.8903,0;4.3959,-1.3916,0;2.8473,-1.0724,0;2.346,-1.9377,0;4.0766,-2.9402,0;4.5779,-2.0749,0;2.528,-2.6209,0;3.3933,-3.1222,0;

Duplicates ChEBI31668

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31668.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31668.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31668.sdf

Formula	C₂₈H₃₁N₃O₆
MW	505.57
InChIKey	GUIBJJJLGSYNKE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	70
Rotat_Bonds	17
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.07
logP	4.6992
PSA	117.57
MR	135.711
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.33111
PM7_Total_Energy_ev	-6187.63386
PM7_Electronic_Energy_ev	-59187.289
PM7_Dipole_Debye	3.55085
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.591
PM7_LUMO_Energy_ev	-1.113
PM7_COSMO_Area_square_ang	509.17
PM7_COSMO_Volue_cubic_ang	623.99
PM7_Electron_Affinity_ev	1.113
PM7_Ionization_Energy_ev	10.591
PM7_Energy_Gap_ev	9.478
PM7_Global_Hardness_ev	4.739
PM7_Global_Softness_ev	0.21101498206372651
PM7_Chemical_Potential_ev	-5.852
PM7_Electronigativity_ev	5.852
PM7_Back_Donation_Energy_ev	-1.18475
PM7_Electrophilicity_ev	3.6131994091580504
OPENEYE_Name	2,2-bis(pyridine-3-carbonyloxymethyl)octyl pyridine-3-carboxylate
SMILES	c1cc(cnc1)C(=O)OCC(CCCCCC)(COC(=O)c2cccnc2)COC(=O)c3cccnc3
Canonical_SMILES	CCCCCCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChI	1/C28H31N3O6/c1-2-3-4-5-12-28(19-35-25(32)22-9-6-13-29-16-22,20-36-26(33)23-10-7-14-30-17-23)21-37-27(34)24-11-8-15-31-18-24/h6-11,13-18H,2-5,12,19-21H2,1H3
InChI_3D	1S/C28H31N3O6/c1-2-3-4-5-12-28(19-35-25(32)22-9-6-13-29-16-22,20-36-26(33)23-10-7-14-30-17-23)21-37-27(34)24-11-8-15-31-18-24/h6-11,13-18H,2-5,12,19-21H2,1H3
AuxInfo	1/0/N:19,20,21,22,23,1,2,3,4,5,6,24,7,8,9,10,11,12,25,26,27,13,14,15,16,17,18,28,29,30,31,32,33,34,35,36,37/E:(6,7,8)(9,10,11)(13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)(29,30,31)(32,33,34)(35,36,37)/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;;;;s4d10;s5d11;s6d12;s13;s14;s15;;s19;s20;s21;s22;s23;;;;s24s25s26s27;d7s10;d8s11;d9s12;d16;d17;d18;s16s25;s17s26;s18s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:-.8675,.4975,0;6.9195,-6.0151,0;-.5469,-5.4638,0;;6.0564,-5.5101,0;-.0418,-4.6007,0;-.8675,1.5027,0;7.7915,-5.515,0;-.0468,-6.3358,0;.8675,1.5027,0;6.9284,-4.01,0;1.4583,-5.4727,0;.8675,.4975,0;6.0564,-4.51,0;.9582,-4.6007,0;1.7328,-.0038,0;5.1911,-4.0088,0;1.4594,-3.7354,0;6.4695,3.1855,0;5.9682,2.3202,0;5.467,1.4549,0;4.9657,.5896,0;4.4645,-.2757,0;3.9632,-1.141,0;2.5966,-1.505,0;4.3272,-2.5075,0;2.9607,-2.8716,0;3.4619,-2.0063,0;0,2.0104,0;7.8004,-4.5099,0;.9583,-6.3447,0;2.5995,.495,0;4.3243,-4.5075,0;.9607,-2.8687,0;1.7313,-1.0038,0;5.1925,-3.0088,0;2.4594,-3.7369,0;-1.3001,.2469,0;6.9174,-6.5151,0;-1.0469,-5.4617,0;0,-.5,0;5.6227,-5.7588,0;-.2906,-4.167,0;-1.3012,1.7514,0;8.2231,-5.7676,0;-.2993,-6.7674,0;1.3012,1.7514,0;6.9284,-3.51,0;1.9583,-5.4727,0;6.9021,2.9349,0;6.0368,3.4362,0;6.7201,3.6182,0;5.5356,2.5709,0;6.4009,2.0696,0;5.0343,1.7056,0;5.8996,1.2043,0;4.5331,.8403,0;5.3984,.339,0;4.0318,-.025,0;4.8971,-.5263,0;3.5306,-.8903,0;4.3959,-1.3916,0;2.8473,-1.0724,0;2.346,-1.9377,0;4.0766,-2.9402,0;4.5779,-2.0749,0;2.528,-2.6209,0;3.3933,-3.1222,0;
Duplicates	ChEBI31668
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31668.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31668.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31668.sdf