CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188856 (2530869)

Formula C₂₆H₃₄N₂O₅

MW 454.57

InChIKey HPFOAXCNCXBDIF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 3.5382

PSA 68.31

MR 135.625

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.21919

PM7_Total_Energy_ev -5500.94292

PM7_Electronic_Energy_ev -48506.10422

PM7_Dipole_Debye 4.93565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.363

PM7_LUMO_Energy_ev -0.049

PM7_COSMO_Area_square_ang 496.07

PM7_COSMO_Volue_cubic_ang 573.17

PM7_Electron_Affinity_ev 0.049

PM7_Ionization_Energy_ev 8.363

PM7_Energy_Gap_ev 8.314

PM7_Global_Hardness_ev 4.157

PM7_Global_Softness_ev 0.24055809477988935

PM7_Chemical_Potential_ev -4.206

PM7_Electronigativity_ev 4.206

PM7_Back_Donation_Energy_ev -1.03925

PM7_Electrophilicity_ev 2.1277887899927834

OPENEYE_Name ethyl 2-[4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxo-ethoxy]-3-ethoxy-phenyl]acetate

SMILES c1cc(c(c(c1)N2CCN(CC2)C(=O)COc3ccc(cc3OCC)CC(=O)OCC)C)C

Canonical_SMILES CCOc1cc(ccc1OCC(=O)N1CCN(CC1)c1cccc(c1C)C)CC(=O)OCC

InChI 1/C26H34N2O5/c1-5-31-24-16-21(17-26(30)32-6-2)10-11-23(24)33-18-25(29)28-14-12-27(13-15-28)22-9-7-8-19(3)20(22)4/h7-11,16H,5-6,12-15,17-18H2,1-4H3

InChI_3D 1S/C26H34N2O5/c1-5-31-24-16-21(17-26(30)32-6-2)10-11-23(24)33-18-25(29)28-14-12-27(13-15-28)22-9-7-8-19(3)20(22)4/h7-11,16H,5-6,12-15,17-18H2,1-4H3

AuxInfo 1/0/N:21,22,19,20,25,26,1,2,4,3,5,15,16,17,18,6,23,24,8,9,7,10,11,12,13,14,27,28,29,30,32,33,31/E:(12,13)(14,15)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s3d6;s2;d8;d4s9;s5;s6d11;;;;;s15;s16;s8;s9;;;s7s14;s13;s21;s22;s10s15s16;s13s17s18;d13;d14;s11s24;s12s25;s14s26;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-.0001,-3.7605,0;.8674,-4.258,0;4.3285,1.5073,0;-.0001,-2.7553,0;3.4625,2.0074,0;5.2005,3.0075,0;5.1975,2.0023,0;1.7349,-3.7605,0;1.7349,-2.7553,0;.8674,-2.2476,0;3.4655,3.0126,0;4.3345,3.5177,0;.8674,2.5126,0;6.9251,.9947,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6002,-4.2618,0;2.6024,-2.2579,0;6.0724,5.5126,0;8.6484,-1.0129,0;6.0613,1.4985,0;1.7334,3.0126,0;5.2049,5.0152,0;7.7846,-.5091,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;7.7934,1.4909,0;2.5995,3.5126,0;4.3374,4.5177,0;6.9207,-.0053,0;-.4328,-4.0111,0;.8674,-4.758,0;4.3271,1.0073,0;-.4338,-2.5066,0;3.0291,1.7581,0;5.6349,3.2549,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.8508,-3.8291,0;2.3496,-4.6944,0;3.0328,-4.5124,0;2.3537,-1.8241,0;2.8511,-2.6916,0;3.0361,-2.0091,0;6.3211,5.0789,0;5.8237,5.9464,0;6.5062,5.7613,0;8.3965,-1.4448,0;8.9003,-.581,0;9.0803,-1.2648,0;5.8094,1.0666,0;6.3132,1.9304,0;1.4834,3.4456,0;1.9834,2.5796,0;4.9562,5.4489,0;5.4536,4.5814,0;8.0365,-.0772,0;7.5326,-.941,0;

Duplicates CHEMBL5188856

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188856.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188856.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188856.sdf

Formula	C₂₆H₃₄N₂O₅
MW	454.57
InChIKey	HPFOAXCNCXBDIF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	3.5382
PSA	68.31
MR	135.625
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.21919
PM7_Total_Energy_ev	-5500.94292
PM7_Electronic_Energy_ev	-48506.10422
PM7_Dipole_Debye	4.93565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.363
PM7_LUMO_Energy_ev	-0.049
PM7_COSMO_Area_square_ang	496.07
PM7_COSMO_Volue_cubic_ang	573.17
PM7_Electron_Affinity_ev	0.049
PM7_Ionization_Energy_ev	8.363
PM7_Energy_Gap_ev	8.314
PM7_Global_Hardness_ev	4.157
PM7_Global_Softness_ev	0.24055809477988935
PM7_Chemical_Potential_ev	-4.206
PM7_Electronigativity_ev	4.206
PM7_Back_Donation_Energy_ev	-1.03925
PM7_Electrophilicity_ev	2.1277887899927834
OPENEYE_Name	ethyl 2-[4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxo-ethoxy]-3-ethoxy-phenyl]acetate
SMILES	c1cc(c(c(c1)N2CCN(CC2)C(=O)COc3ccc(cc3OCC)CC(=O)OCC)C)C
Canonical_SMILES	CCOc1cc(ccc1OCC(=O)N1CCN(CC1)c1cccc(c1C)C)CC(=O)OCC
InChI	1/C26H34N2O5/c1-5-31-24-16-21(17-26(30)32-6-2)10-11-23(24)33-18-25(29)28-14-12-27(13-15-28)22-9-7-8-19(3)20(22)4/h7-11,16H,5-6,12-15,17-18H2,1-4H3
InChI_3D	1S/C26H34N2O5/c1-5-31-24-16-21(17-26(30)32-6-2)10-11-23(24)33-18-25(29)28-14-12-27(13-15-28)22-9-7-8-19(3)20(22)4/h7-11,16H,5-6,12-15,17-18H2,1-4H3
AuxInfo	1/0/N:21,22,19,20,25,26,1,2,4,3,5,15,16,17,18,6,23,24,8,9,7,10,11,12,13,14,27,28,29,30,32,33,31/E:(12,13)(14,15)/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s3d6;s2;d8;d4s9;s5;s6d11;;;;;s15;s16;s8;s9;;;s7s14;s13;s21;s22;s10s15s16;s13s17s18;d13;d14;s11s24;s12s25;s14s26;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-.0001,-3.7605,0;.8674,-4.258,0;4.3285,1.5073,0;-.0001,-2.7553,0;3.4625,2.0074,0;5.2005,3.0075,0;5.1975,2.0023,0;1.7349,-3.7605,0;1.7349,-2.7553,0;.8674,-2.2476,0;3.4655,3.0126,0;4.3345,3.5177,0;.8674,2.5126,0;6.9251,.9947,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;2.6002,-4.2618,0;2.6024,-2.2579,0;6.0724,5.5126,0;8.6484,-1.0129,0;6.0613,1.4985,0;1.7334,3.0126,0;5.2049,5.0152,0;7.7846,-.5091,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;7.7934,1.4909,0;2.5995,3.5126,0;4.3374,4.5177,0;6.9207,-.0053,0;-.4328,-4.0111,0;.8674,-4.758,0;4.3271,1.0073,0;-.4338,-2.5066,0;3.0291,1.7581,0;5.6349,3.2549,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;2.8508,-3.8291,0;2.3496,-4.6944,0;3.0328,-4.5124,0;2.3537,-1.8241,0;2.8511,-2.6916,0;3.0361,-2.0091,0;6.3211,5.0789,0;5.8237,5.9464,0;6.5062,5.7613,0;8.3965,-1.4448,0;8.9003,-.581,0;9.0803,-1.2648,0;5.8094,1.0666,0;6.3132,1.9304,0;1.4834,3.4456,0;1.9834,2.5796,0;4.9562,5.4489,0;5.4536,4.5814,0;8.0365,-.0772,0;7.5326,-.941,0;
Duplicates	CHEMBL5188856
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188856.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188856.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188856.sdf