CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193689 (2536213)

Formula C₂₅H₂₆N₂O₃

MW 402.49

InChIKey IEQCYOUCXRWLJI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.74

logP 5.1485

PSA 51.66

MR 120.873

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.68587

PM7_Total_Energy_ev -4678.94248

PM7_Electronic_Energy_ev -39841.51688

PM7_Dipole_Debye 5.0538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.06

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 431.96

PM7_COSMO_Volue_cubic_ang 494.2

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 8.06

PM7_Energy_Gap_ev 7.476

PM7_Global_Hardness_ev 3.738

PM7_Global_Softness_ev 0.2675227394328518

PM7_Chemical_Potential_ev -4.322

PM7_Electronigativity_ev 4.322

PM7_Back_Donation_Energy_ev -0.9345

PM7_Electrophilicity_ev 2.498620117710005

OPENEYE_Name [4-(1-phenyl-4-piperidyl)-3-pyridyl] 4-ethoxybenzoate

SMILES c1ccc(cc1)N2CCC(CC2)c3ccncc3OC(=O)c4ccc(cc4)OCC

Canonical_SMILES CCOc1ccc(cc1)C(=O)Oc1cnccc1C1CCN(CC1)c1ccccc1

InChI 1/C25H26N2O3/c1-2-29-22-10-8-20(9-11-22)25(28)30-24-18-26-15-12-23(24)19-13-16-27(17-14-19)21-6-4-3-5-7-21/h3-12,15,18-19H,2,13-14,16-17H2,1H3

InChI_3D 1S/C25H26N2O3/c1-2-29-22-10-8-20(9-11-22)25(28)30-24-18-26-15-12-23(24)19-13-16-27(17-14-19)21-6-4-3-5-7-21/h3-12,15,18-19H,2,13-14,16-17H2,1H3

AuxInfo 1/0/N:24,25,1,2,3,6,7,4,5,8,9,10,19,20,11,21,22,12,23,13,15,16,14,17,18,26,27,28,30,29/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;;s4d5;s10;d6s7;s8d9;s12d14;s13;;;s19;s20;s14s19s20;;s24;s11d12;s15s21s22;d18;s17s18;s16s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;/rC:-3.2236,-5.5993,0;-3.5692,-4.6609,0;-2.2391,-5.7748,0;3.4605,-1.0063,0;4.3302,.495,0;-2.9239,-3.8902,0;-1.5937,-5.0042,0;4.3303,-1.5102,0;5.2,-.0089,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0063,0;;-1.9328,-4.058,0;5.2044,-1.014,0;.8675,.4975,0;2.5995,.495,0;.3457,-2.6884,0;-.9845,-1.5744,0;-.2997,-3.459,0;-1.6299,-2.3451,0;0,-1.75,0;6.0668,-3.5152,0;6.0683,-2.5152,0;0,2.0104,0;-1.2908,-3.2913,0;2.601,1.495,0;1.7328,-.0038,0;6.0697,-1.5152,0;-3.5446,-5.9826,0;-4.0619,-4.5753,0;-2.0683,-6.2448,0;3.0268,-1.255,0;4.3302,.995,0;-3.0967,-3.4211,0;-1.1015,-5.092,0;4.3281,-2.0101,0;5.6326,.2418,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.778,-2.4371,0;.6678,-3.0708,0;-1.4175,-1.3244,0;-.813,-1.1048,0;.134,-3.7078,0;-.4684,-3.9297,0;-2.0636,-2.5938,0;-1.9509,-1.9618,0;.4922,-1.6622,0;5.5668,-3.5145,0;6.5668,-3.516,0;6.0661,-4.0152,0;6.5683,-2.516,0;5.5683,-2.5145,0;

Duplicates CHEMBL5193689

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193689.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193689.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193689.sdf

Formula	C₂₅H₂₆N₂O₃
MW	402.49
InChIKey	IEQCYOUCXRWLJI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.74
logP	5.1485
PSA	51.66
MR	120.873
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.68587
PM7_Total_Energy_ev	-4678.94248
PM7_Electronic_Energy_ev	-39841.51688
PM7_Dipole_Debye	5.0538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.06
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	431.96
PM7_COSMO_Volue_cubic_ang	494.2
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	8.06
PM7_Energy_Gap_ev	7.476
PM7_Global_Hardness_ev	3.738
PM7_Global_Softness_ev	0.2675227394328518
PM7_Chemical_Potential_ev	-4.322
PM7_Electronigativity_ev	4.322
PM7_Back_Donation_Energy_ev	-0.9345
PM7_Electrophilicity_ev	2.498620117710005
OPENEYE_Name	[4-(1-phenyl-4-piperidyl)-3-pyridyl] 4-ethoxybenzoate
SMILES	c1ccc(cc1)N2CCC(CC2)c3ccncc3OC(=O)c4ccc(cc4)OCC
Canonical_SMILES	CCOc1ccc(cc1)C(=O)Oc1cnccc1C1CCN(CC1)c1ccccc1
InChI	1/C25H26N2O3/c1-2-29-22-10-8-20(9-11-22)25(28)30-24-18-26-15-12-23(24)19-13-16-27(17-14-19)21-6-4-3-5-7-21/h3-12,15,18-19H,2,13-14,16-17H2,1H3
InChI_3D	1S/C25H26N2O3/c1-2-29-22-10-8-20(9-11-22)25(28)30-24-18-26-15-12-23(24)19-13-16-27(17-14-19)21-6-4-3-5-7-21/h3-12,15,18-19H,2,13-14,16-17H2,1H3
AuxInfo	1/0/N:24,25,1,2,3,6,7,4,5,8,9,10,19,20,11,21,22,12,23,13,15,16,14,17,18,26,27,28,30,29/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;;s4d5;s10;d6s7;s8d9;s12d14;s13;;;s19;s20;s14s19s20;;s24;s11d12;s15s21s22;d18;s17s18;s16s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s24;s25;s25;/rC:-3.2236,-5.5993,0;-3.5692,-4.6609,0;-2.2391,-5.7748,0;3.4605,-1.0063,0;4.3302,.495,0;-2.9239,-3.8902,0;-1.5937,-5.0042,0;4.3303,-1.5102,0;5.2,-.0089,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0063,0;;-1.9328,-4.058,0;5.2044,-1.014,0;.8675,.4975,0;2.5995,.495,0;.3457,-2.6884,0;-.9845,-1.5744,0;-.2997,-3.459,0;-1.6299,-2.3451,0;0,-1.75,0;6.0668,-3.5152,0;6.0683,-2.5152,0;0,2.0104,0;-1.2908,-3.2913,0;2.601,1.495,0;1.7328,-.0038,0;6.0697,-1.5152,0;-3.5446,-5.9826,0;-4.0619,-4.5753,0;-2.0683,-6.2448,0;3.0268,-1.255,0;4.3302,.995,0;-3.0967,-3.4211,0;-1.1015,-5.092,0;4.3281,-2.0101,0;5.6326,.2418,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.778,-2.4371,0;.6678,-3.0708,0;-1.4175,-1.3244,0;-.813,-1.1048,0;.134,-3.7078,0;-.4684,-3.9297,0;-2.0636,-2.5938,0;-1.9509,-1.9618,0;.4922,-1.6622,0;5.5668,-3.5145,0;6.5668,-3.516,0;6.0661,-4.0152,0;6.5683,-2.516,0;5.5683,-2.5145,0;
Duplicates	CHEMBL5193689
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193689.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193689.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193689.sdf