CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187507 (2529429)

Formula C₂₀H₂₆N₂O₃

MW 342.44

InChIKey BKVUQFCXBGGDPA-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.65

logP 4.1605

PSA 60.45

MR 99.0367

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.92316

PM7_Total_Energy_ev -4065.45656

PM7_Electronic_Energy_ev -32130.20128

PM7_Dipole_Debye 5.39488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.639

PM7_LUMO_Energy_ev -1.033

PM7_COSMO_Area_square_ang 383.58

PM7_COSMO_Volue_cubic_ang 426.17

PM7_Electron_Affinity_ev 1.033

PM7_Ionization_Energy_ev 8.639

PM7_Energy_Gap_ev 7.606

PM7_Global_Hardness_ev 3.803

PM7_Global_Softness_ev 0.2629503023928478

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -0.95075

PM7_Electrophilicity_ev 3.074795687615041

OPENEYE_Name ~{N}-cycloheptyl-2-[(6-methoxy-2-methyl-4-quinolyl)oxy]acetamide

SMILES c1cc(cc2c1nc(cc2OCC(=O)NC3CCCCCC3)C)OC

Canonical_SMILES COc1ccc2c(c1)c(OCC(=O)NC1CCCCCC1)cc(n2)C

InChI 1/C20H26N2O3/c1-14-11-19(17-12-16(24-2)9-10-18(17)21-14)25-13-20(23)22-15-7-5-3-4-6-8-15/h9-12,15H,3-8,13H2,1-2H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H26N2O3/c1-14-11-19(17-12-16(24-2)9-10-18(17)21-14)25-13-20(23)22-15-7-5-3-4-6-8-15/h9-12,15H,3-8,13H2,1-2H3,(H,22,23)

AuxInfo 1/1/N:18,19,11,12,13,14,15,16,2,1,4,3,20,9,17,7,5,6,8,10,21,22,23,24,25/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4s5;s4;;;s11;s11;s12;s13;s14;s15s16;s9;;s10;s6d9;s10s17;d10;s7s19;s8s20;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;3.4848,1.0014,0;4.3248,-2.5149,0;8.955,-3.088,0;8.8095,-2.0986,0;8.2656,-3.8221,0;7.9409,-1.5892,0;7.2627,-3.7397,0;7.0033,-1.9454,0;6.7042,-2.9032,0;4.3535,1.4968,0;-1.732,-.0025,0;3.4615,-2.0101,0;2.6125,1.5125,0;5.1936,-2.0198,0;4.3192,-3.5149,0;-.8653,-.5013,0;2.5983,-1.5053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;9.2345,-3.5026,0;9.4213,-2.9074,0;9.3079,-2.1383,0;8.9596,-1.6217,0;8.115,-4.2989,0;8.697,-4.0749,0;8.284,-1.2255,0;7.6632,-1.1734,0;6.7956,-3.9183,0;7.3332,-4.2347,0;6.933,-1.4504,0;6.5049,-1.9051,0;6.3613,-3.2671,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;3.2091,-2.4417,0;3.714,-1.5785,0;5.1964,-1.5198,0;

Duplicates CHEMBL5187507

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187507.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187507.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187507.sdf

Formula	C₂₀H₂₆N₂O₃
MW	342.44
InChIKey	BKVUQFCXBGGDPA-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.65
logP	4.1605
PSA	60.45
MR	99.0367
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.92316
PM7_Total_Energy_ev	-4065.45656
PM7_Electronic_Energy_ev	-32130.20128
PM7_Dipole_Debye	5.39488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.639
PM7_LUMO_Energy_ev	-1.033
PM7_COSMO_Area_square_ang	383.58
PM7_COSMO_Volue_cubic_ang	426.17
PM7_Electron_Affinity_ev	1.033
PM7_Ionization_Energy_ev	8.639
PM7_Energy_Gap_ev	7.606
PM7_Global_Hardness_ev	3.803
PM7_Global_Softness_ev	0.2629503023928478
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-0.95075
PM7_Electrophilicity_ev	3.074795687615041
OPENEYE_Name	~{N}-cycloheptyl-2-[(6-methoxy-2-methyl-4-quinolyl)oxy]acetamide
SMILES	c1cc(cc2c1nc(cc2OCC(=O)NC3CCCCCC3)C)OC
Canonical_SMILES	COc1ccc2c(c1)c(OCC(=O)NC1CCCCCC1)cc(n2)C
InChI	1/C20H26N2O3/c1-14-11-19(17-12-16(24-2)9-10-18(17)21-14)25-13-20(23)22-15-7-5-3-4-6-8-15/h9-12,15H,3-8,13H2,1-2H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H26N2O3/c1-14-11-19(17-12-16(24-2)9-10-18(17)21-14)25-13-20(23)22-15-7-5-3-4-6-8-15/h9-12,15H,3-8,13H2,1-2H3,(H,22,23)
AuxInfo	1/1/N:18,19,11,12,13,14,15,16,2,1,4,3,20,9,17,7,5,6,8,10,21,22,23,24,25/E:(3,4)(5,6)(7,8)/F:m/E:m/rA:51nCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4s5;s4;;;s11;s11;s12;s13;s14;s15s16;s9;;s10;s6d9;s10s17;d10;s7s19;s8s20;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;;2.6039,-.5053,0;3.4848,1.0014,0;4.3248,-2.5149,0;8.955,-3.088,0;8.8095,-2.0986,0;8.2656,-3.8221,0;7.9409,-1.5892,0;7.2627,-3.7397,0;7.0033,-1.9454,0;6.7042,-2.9032,0;4.3535,1.4968,0;-1.732,-.0025,0;3.4615,-2.0101,0;2.6125,1.5125,0;5.1936,-2.0198,0;4.3192,-3.5149,0;-.8653,-.5013,0;2.5983,-1.5053,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;9.2345,-3.5026,0;9.4213,-2.9074,0;9.3079,-2.1383,0;8.9596,-1.6217,0;8.115,-4.2989,0;8.697,-4.0749,0;8.284,-1.2255,0;7.6632,-1.1734,0;6.7956,-3.9183,0;7.3332,-4.2347,0;6.933,-1.4504,0;6.5049,-1.9051,0;6.3613,-3.2671,0;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-1.9814,-.4359,0;-2.1654,.2468,0;-1.4827,.4308,0;3.2091,-2.4417,0;3.714,-1.5785,0;5.1964,-1.5198,0;
Duplicates	CHEMBL5187507
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187507.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187507.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187507.sdf