CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197085 (2539938)

Formula C₂₁H₂₁N₃O₃

MW 363.42

InChIKey WBCKALDCBMUXOY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 3.7513

PSA 64.55

MR 106.285

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.19286

PM7_Total_Energy_ev -4306.11911

PM7_Electronic_Energy_ev -32935.76261

PM7_Dipole_Debye 4.30437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.893

PM7_LUMO_Energy_ev -1.081

PM7_COSMO_Area_square_ang 389.75

PM7_COSMO_Volue_cubic_ang 426.36

PM7_Electron_Affinity_ev 1.081

PM7_Ionization_Energy_ev 8.893

PM7_Energy_Gap_ev 7.812

PM7_Global_Hardness_ev 3.906

PM7_Global_Softness_ev 0.2560163850486431

PM7_Chemical_Potential_ev -4.987

PM7_Electronigativity_ev 4.987

PM7_Back_Donation_Energy_ev -0.9765

PM7_Electrophilicity_ev 3.1835853814644137

OPENEYE_Name 1-(1-piperidyl)-2-[[6-(2-pyridyloxy)-2-quinolyl]oxy]ethanone

SMILES c1ccnc(c1)Oc2ccc3c(c2)ccc(n3)OCC(=O)N4CCCCC4

Canonical_SMILES O=C(N1CCCCC1)COc1ccc2c(n1)ccc(c2)Oc1ccccn1

InChI 1/C21H21N3O3/c25-21(24-12-4-1-5-13-24)15-26-20-10-7-16-14-17(8-9-18(16)23-20)27-19-6-2-3-11-22-19/h2-3,6-11,14H,1,4-5,12-13,15H2

InChI_3D 1S/C21H21N3O3/c25-21(24-12-4-1-5-13-24)15-26-20-10-7-16-14-17(8-9-18(16)23-20)27-19-6-2-3-11-22-19/h2-3,6-11,14H,1,4-5,12-13,15H2

AuxInfo 1/0/N:16,1,2,17,18,6,3,5,4,7,9,19,20,8,21,10,12,11,13,14,15,22,23,24,25,27,26/E:(4,5)(12,13)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;d3;;s2;s3s8;s4d10;s5d8;d6;s7;;;s16;s16;s17;s18;s15;d9s13;s11d14;s15s19s20;d15;s12s13;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-1.7337,-3.0026,0;-.8698,-3.5064,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;-1.7351,-2.0026,0;3.4805,-.0073,0;.8707,-.4993,0;.0014,-3.0051,0;1.7371,0,0;1.7414,1.0089,0;;-.8638,-1.5013,0;3.4848,1.0014,0;4.3641,3.4967,0;1.7651,5.0158,0;2.6324,5.5137,0;1.7569,4.0158,0;3.5002,5.0065,0;2.6247,3.5086,0;4.3588,2.4968,0;.0089,-2,0;2.6125,1.5125,0;3.5008,4.0014,0;5.2328,3.9921,0;-.8653,-.5013,0;4.3535,1.4968,0;-2.1671,-3.252,0;-.8713,-4.0064,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;-2.1681,-1.7526,0;3.9121,-.2597,0;.8712,-.9993,0;.4333,-3.257,0;1.2722,4.9321,0;1.5962,5.4864,0;2.3123,5.8979,0;2.9555,5.8954,0;1.5829,3.5471,0;1.2651,4.1062,0;3.6728,5.4758,0;3.9925,4.919,0;2.9426,3.1226,0;2.3005,3.1279,0;4.8588,2.4941,0;3.8588,2.4994,0;

Duplicates CHEMBL5197085

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197085.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197085.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197085.sdf

Formula	C₂₁H₂₁N₃O₃
MW	363.42
InChIKey	WBCKALDCBMUXOY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	3.7513
PSA	64.55
MR	106.285
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.19286
PM7_Total_Energy_ev	-4306.11911
PM7_Electronic_Energy_ev	-32935.76261
PM7_Dipole_Debye	4.30437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.893
PM7_LUMO_Energy_ev	-1.081
PM7_COSMO_Area_square_ang	389.75
PM7_COSMO_Volue_cubic_ang	426.36
PM7_Electron_Affinity_ev	1.081
PM7_Ionization_Energy_ev	8.893
PM7_Energy_Gap_ev	7.812
PM7_Global_Hardness_ev	3.906
PM7_Global_Softness_ev	0.2560163850486431
PM7_Chemical_Potential_ev	-4.987
PM7_Electronigativity_ev	4.987
PM7_Back_Donation_Energy_ev	-0.9765
PM7_Electrophilicity_ev	3.1835853814644137
OPENEYE_Name	1-(1-piperidyl)-2-[[6-(2-pyridyloxy)-2-quinolyl]oxy]ethanone
SMILES	c1ccnc(c1)Oc2ccc3c(c2)ccc(n3)OCC(=O)N4CCCCC4
Canonical_SMILES	O=C(N1CCCCC1)COc1ccc2c(n1)ccc(c2)Oc1ccccn1
InChI	1/C21H21N3O3/c25-21(24-12-4-1-5-13-24)15-26-20-10-7-16-14-17(8-9-18(16)23-20)27-19-6-2-3-11-22-19/h2-3,6-11,14H,1,4-5,12-13,15H2
InChI_3D	1S/C21H21N3O3/c25-21(24-12-4-1-5-13-24)15-26-20-10-7-16-14-17(8-9-18(16)23-20)27-19-6-2-3-11-22-19/h2-3,6-11,14H,1,4-5,12-13,15H2
AuxInfo	1/0/N:16,1,2,17,18,6,3,5,4,7,9,19,20,8,21,10,12,11,13,14,15,22,23,24,25,27,26/E:(4,5)(12,13)/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d4;s1;d3;;s2;s3s8;s4d10;s5d8;d6;s7;;;s16;s16;s17;s18;s15;d9s13;s11d14;s15s19s20;d15;s12s13;s14s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-1.7337,-3.0026,0;-.8698,-3.5064,0;2.6039,-.5053,0;.8707,1.5185,0;0,1.0089,0;-1.7351,-2.0026,0;3.4805,-.0073,0;.8707,-.4993,0;.0014,-3.0051,0;1.7371,0,0;1.7414,1.0089,0;;-.8638,-1.5013,0;3.4848,1.0014,0;4.3641,3.4967,0;1.7651,5.0158,0;2.6324,5.5137,0;1.7569,4.0158,0;3.5002,5.0065,0;2.6247,3.5086,0;4.3588,2.4968,0;.0089,-2,0;2.6125,1.5125,0;3.5008,4.0014,0;5.2328,3.9921,0;-.8653,-.5013,0;4.3535,1.4968,0;-2.1671,-3.252,0;-.8713,-4.0064,0;2.6011,-1.0053,0;.8707,2.0185,0;-.4338,1.2576,0;-2.1681,-1.7526,0;3.9121,-.2597,0;.8712,-.9993,0;.4333,-3.257,0;1.2722,4.9321,0;1.5962,5.4864,0;2.3123,5.8979,0;2.9555,5.8954,0;1.5829,3.5471,0;1.2651,4.1062,0;3.6728,5.4758,0;3.9925,4.919,0;2.9426,3.1226,0;2.3005,3.1279,0;4.8588,2.4941,0;3.8588,2.4994,0;
Duplicates	CHEMBL5197085
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197085.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197085.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197085.sdf