CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198977 (2541929)

Formula C₂₄H₃₀N₂O₅

MW 426.51

InChIKey MZUDVUHZTLXBHQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

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 2.92

logP 2.9214

PSA 68.31

MR 125.693

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.52476

PM7_Total_Energy_ev -5200.75618

PM7_Electronic_Energy_ev -43671.0803

PM7_Dipole_Debye 3.7308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.071

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 470.97

PM7_COSMO_Volue_cubic_ang 522.77

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 8.071

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -4.1525

PM7_Electronigativity_ev 4.1525

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 2.2002368572157716

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

SMILES c1ccc(cc1)N2CCN(CC2)C(=O)COc3ccc(cc3OCC)CC(=O)OCC

Canonical_SMILES CCOc1cc(ccc1OCC(=O)N1CCN(CC1)c1ccccc1)CC(=O)OCC

InChI 1/C24H30N2O5/c1-3-29-22-16-19(17-24(28)30-4-2)10-11-21(22)31-18-23(27)26-14-12-25(13-15-26)20-8-6-5-7-9-20/h5-11,16H,3-4,12-15,17-18H2,1-2H3

InChI_3D 1S/C24H30N2O5/c1-3-29-22-16-19(17-24(28)30-4-2)10-11-21(22)31-18-23(27)26-14-12-25(13-15-26)20-8-6-5-7-9-20/h5-11,16H,3-4,12-15,17-18H2,1-2H3

AuxInfo 1/0/N:19,20,23,24,1,2,3,5,6,4,7,15,16,17,18,8,21,22,9,10,11,12,13,14,25,26,27,28,30,31,29/E:(6,7)(8,9)(12,13)(14,15)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;;;;s15;s16;;;s9s14;s13;s19;s20;s10s15s16;s13s17s18;d13;d14;s11s22;s12s23;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;4.3285,1.5073,0;-.0001,-2.0053,0;1.7349,-2.0053,0;3.4625,2.0074,0;5.2005,3.0075,0;5.1975,2.0023,0;.8674,-1.4976,0;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;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;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;4.3271,1.0073,0;-.4338,-1.7566,0;2.1686,-1.7566,0;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;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 CHEMBL5198977

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198977.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198977.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198977.sdf

Formula	C₂₄H₃₀N₂O₅
MW	426.51
InChIKey	MZUDVUHZTLXBHQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
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	2.92
logP	2.9214
PSA	68.31
MR	125.693
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.52476
PM7_Total_Energy_ev	-5200.75618
PM7_Electronic_Energy_ev	-43671.0803
PM7_Dipole_Debye	3.7308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.071
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	470.97
PM7_COSMO_Volue_cubic_ang	522.77
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	8.071
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-4.1525
PM7_Electronigativity_ev	4.1525
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	2.2002368572157716
OPENEYE_Name	ethyl 2-[3-ethoxy-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]acetate
SMILES	c1ccc(cc1)N2CCN(CC2)C(=O)COc3ccc(cc3OCC)CC(=O)OCC
Canonical_SMILES	CCOc1cc(ccc1OCC(=O)N1CCN(CC1)c1ccccc1)CC(=O)OCC
InChI	1/C24H30N2O5/c1-3-29-22-16-19(17-24(28)30-4-2)10-11-21(22)31-18-23(27)26-14-12-25(13-15-26)20-8-6-5-7-9-20/h5-11,16H,3-4,12-15,17-18H2,1-2H3
InChI_3D	1S/C24H30N2O5/c1-3-29-22-16-19(17-24(28)30-4-2)10-11-21(22)31-18-23(27)26-14-12-25(13-15-26)20-8-6-5-7-9-20/h5-11,16H,3-4,12-15,17-18H2,1-2H3
AuxInfo	1/0/N:19,20,23,24,1,2,3,5,6,4,7,15,16,17,18,8,21,22,9,10,11,12,13,14,25,26,27,28,30,31,29/E:(6,7)(8,9)(12,13)(14,15)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4d8;d5s6;s7;s8d11;;;;;s15;s16;;;s9s14;s13;s19;s20;s10s15s16;s13s17s18;d13;d14;s11s22;s12s23;s14s24;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:.8674,-3.508,0;-.0001,-3.0105,0;1.7349,-3.0105,0;4.3285,1.5073,0;-.0001,-2.0053,0;1.7349,-2.0053,0;3.4625,2.0074,0;5.2005,3.0075,0;5.1975,2.0023,0;.8674,-1.4976,0;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;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;.8674,-4.008,0;-.4328,-3.2611,0;2.1675,-3.2611,0;4.3271,1.0073,0;-.4338,-1.7566,0;2.1686,-1.7566,0;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;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	CHEMBL5198977
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198977.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198977.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198977.sdf