CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111811_m2_s0 (12901)

Formula C₂₅H₃₄NO₄

MW 412.55

InChIKey GDESJWQAEUKLKR-UCKIOMQXNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 65

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 66

Rotat_Bonds 17

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.54

logP 5.1

PSA 90.65

MR 120.816

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.10807

PM7_Total_Energy_ev -4900.02434

PM7_Electronic_Energy_ev -45260.10793

PM7_Dipole_Debye 24.39855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.044

PM7_LUMO_Energy_ev 1.856

PM7_COSMO_Area_square_ang 426.19

PM7_COSMO_Volue_cubic_ang 547.71

PM7_Electron_Affinity_ev -1.856

PM7_Ionization_Energy_ev 5.044

PM7_Energy_Gap_ev 6.9

PM7_Global_Hardness_ev 3.45

PM7_Global_Softness_ev 0.2898550724637681

PM7_Chemical_Potential_ev -1.594

PM7_Electronigativity_ev 1.594

PM7_Back_Donation_Energy_ev -0.8625

PM7_Electrophilicity_ev 0.36823710144927535

OPENEYE_Name 3-[(1~{S})-1-hydroxy-2-[6-[(3~{R})-3-hydroxyundecyl]-2-pyridyl]ethyl]benzoate

SMILES c1cc(cc(c1)C(Cc2cccc(n2)CCC(CCCCCCCC)O)O)C(=O)[O-]

Canonical_SMILES CCCCCCCC[C@H](CCc1cccc(n1)C[C@@H](c1cccc(c1)C(=O)O)O)O

InChI 1/C25H35NO4/c1-2-3-4-5-6-7-14-23(27)16-15-21-12-9-13-22(26-21)18-24(28)19-10-8-11-20(17-19)25(29)30/h8-13,17,23-24,27-28H,2-7,14-16,18H2,1H3,(H,29,30)/p-1/fC25H34NO4/q-1

InChI_3D 1S/C25H35NO4/c1-2-3-4-5-6-7-14-23(27)16-15-21-12-9-13-22(26-21)18-24(28)19-10-8-11-20(17-19)25(29)30/h8-13,17,23-24,27-28H,2-7,14-16,18H2,1H3,(H,29,30)/t23-,24+/m1/s1

AuxInfo 1/1/N:13,16,18,19,20,21,22,1,2,4,3,5,6,23,14,17,7,15,9,8,10,11,25,24,12,26,30,29,27,28/E:(29,30)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;d4s7;s5;d6;s8;;s10;s11;s13;s14;s16;s18;s19;s20;s21;s22;s9s15;s17s23;d10s11;s12;d12;s24;s25;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s29;s30;/rC:5.214,2.9951,0;;5.214,3.9951,0;4.3419,2.495,0;-.8675,.4975,0;.8675,.4975,0;3.4789,4.0001,0;4.3509,4.5002,0;3.47,2.995,0;-.8675,1.5027,0;.8675,1.5027,0;4.3553,5.5002,0;-7.4495,-3.9449,0;-1.735,2.0001,0;1.735,2.0001,0;-6.9521,-3.0774,0;-2.6025,2.4976,0;-6.4546,-2.21,0;-5.9572,-1.3425,0;-5.4598,-.475,0;-4.9623,.3925,0;-4.4649,1.26,0;-3.9674,2.1275,0;2.6025,2.4976,0;-3.47,2.995,0;0,2.0104,0;3.4915,6.004,0;5.2235,5.9963,0;3.0999,1.6301,0;-2.9725,3.8625,0;5.6466,2.7444,0;0,-.5,0;5.6478,4.2438,0;4.3419,1.995,0;-1.3001,.2469,0;1.3001,.2469,0;3.0474,4.2527,0;-7.0158,-4.1937,0;-7.8833,-3.6962,0;-7.6983,-4.3787,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;-7.3858,-2.8287,0;-6.5183,-3.3262,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-6.8884,-1.9612,0;-6.0209,-2.4587,0;-6.391,-1.0937,0;-5.5235,-1.5912,0;-5.8935,-.2262,0;-5.026,-.7237,0;-5.3961,.6413,0;-4.5286,.1438,0;-4.8986,1.5088,0;-4.0311,1.0113,0;-4.4012,2.3763,0;-3.5337,1.8788,0;2.3538,2.9313,0;-3.9037,3.2437,0;2.8487,1.1978,0;-3.2238,4.2948,0;

Duplicates CHEMBL111811_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111811_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111811_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111811_m2_s0.sdf

Formula	C₂₅H₃₄NO₄
MW	412.55
InChIKey	GDESJWQAEUKLKR-UCKIOMQXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	65
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	66
Rotat_Bonds	17
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.54
logP	5.1
PSA	90.65
MR	120.816
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.10807
PM7_Total_Energy_ev	-4900.02434
PM7_Electronic_Energy_ev	-45260.10793
PM7_Dipole_Debye	24.39855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.044
PM7_LUMO_Energy_ev	1.856
PM7_COSMO_Area_square_ang	426.19
PM7_COSMO_Volue_cubic_ang	547.71
PM7_Electron_Affinity_ev	-1.856
PM7_Ionization_Energy_ev	5.044
PM7_Energy_Gap_ev	6.9
PM7_Global_Hardness_ev	3.45
PM7_Global_Softness_ev	0.2898550724637681
PM7_Chemical_Potential_ev	-1.594
PM7_Electronigativity_ev	1.594
PM7_Back_Donation_Energy_ev	-0.8625
PM7_Electrophilicity_ev	0.36823710144927535
OPENEYE_Name	3-[(1~{S})-1-hydroxy-2-[6-[(3~{R})-3-hydroxyundecyl]-2-pyridyl]ethyl]benzoate
SMILES	c1cc(cc(c1)C(Cc2cccc(n2)CCC(CCCCCCCC)O)O)C(=O)[O-]
Canonical_SMILES	CCCCCCCC[C@H](CCc1cccc(n1)C[C@@H](c1cccc(c1)C(=O)O)O)O
InChI	1/C25H35NO4/c1-2-3-4-5-6-7-14-23(27)16-15-21-12-9-13-22(26-21)18-24(28)19-10-8-11-20(17-19)25(29)30/h8-13,17,23-24,27-28H,2-7,14-16,18H2,1H3,(H,29,30)/p-1/fC25H34NO4/q-1
InChI_3D	1S/C25H35NO4/c1-2-3-4-5-6-7-14-23(27)16-15-21-12-9-13-22(26-21)18-24(28)19-10-8-11-20(17-19)25(29)30/h8-13,17,23-24,27-28H,2-7,14-16,18H2,1H3,(H,29,30)/t23-,24+/m1/s1
AuxInfo	1/1/N:13,16,18,19,20,21,22,1,2,4,3,5,6,23,14,17,7,15,9,8,10,11,25,24,12,26,30,29,27,28/E:(29,30)/F:m/E:m/rA:64cCCCCCCCCCCCCCCCCCCCCCCCCCNO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3d7;d4s7;s5;d6;s8;;s10;s11;s13;s14;s16;s18;s19;s20;s21;s22;s9s15;s17s23;d10s11;s12;d12;s24;s25;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s29;s30;/rC:5.214,2.9951,0;;5.214,3.9951,0;4.3419,2.495,0;-.8675,.4975,0;.8675,.4975,0;3.4789,4.0001,0;4.3509,4.5002,0;3.47,2.995,0;-.8675,1.5027,0;.8675,1.5027,0;4.3553,5.5002,0;-7.4495,-3.9449,0;-1.735,2.0001,0;1.735,2.0001,0;-6.9521,-3.0774,0;-2.6025,2.4976,0;-6.4546,-2.21,0;-5.9572,-1.3425,0;-5.4598,-.475,0;-4.9623,.3925,0;-4.4649,1.26,0;-3.9674,2.1275,0;2.6025,2.4976,0;-3.47,2.995,0;0,2.0104,0;3.4915,6.004,0;5.2235,5.9963,0;3.0999,1.6301,0;-2.9725,3.8625,0;5.6466,2.7444,0;0,-.5,0;5.6478,4.2438,0;4.3419,1.995,0;-1.3001,.2469,0;1.3001,.2469,0;3.0474,4.2527,0;-7.0158,-4.1937,0;-7.8833,-3.6962,0;-7.6983,-4.3787,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;-7.3858,-2.8287,0;-6.5183,-3.3262,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-6.8884,-1.9612,0;-6.0209,-2.4587,0;-6.391,-1.0937,0;-5.5235,-1.5912,0;-5.8935,-.2262,0;-5.026,-.7237,0;-5.3961,.6413,0;-4.5286,.1438,0;-4.8986,1.5088,0;-4.0311,1.0113,0;-4.4012,2.3763,0;-3.5337,1.8788,0;2.3538,2.9313,0;-3.9037,3.2437,0;2.8487,1.1978,0;-3.2238,4.2948,0;
Duplicates	CHEMBL111811_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111811_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111811_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111811_m2_s0.sdf