CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195830 (2538567)

Formula C₂₄H₂₆ClN₃O₂

MW 423.94

InChIKey MGFJKASAERPDOW-LELJVTLKNA-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 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 4.89

logP 5.5964

PSA 54.46

MR 126.301

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.79628

PM7_Total_Energy_ev -4714.27595

PM7_Electronic_Energy_ev -38880.76379

PM7_Dipole_Debye 6.18227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.867

PM7_LUMO_Energy_ev -1.238

PM7_COSMO_Area_square_ang 450.76

PM7_COSMO_Volue_cubic_ang 499.82

PM7_Electron_Affinity_ev 1.238

PM7_Ionization_Energy_ev 7.867

PM7_Energy_Gap_ev 6.629

PM7_Global_Hardness_ev 3.3145

PM7_Global_Softness_ev 0.3017046311660884

PM7_Chemical_Potential_ev -4.5525

PM7_Electronigativity_ev 4.5525

PM7_Back_Donation_Energy_ev -0.828625

PM7_Electrophilicity_ev 3.126452896364459

OPENEYE_Name 2-[(6-chloro-2-ethyl-4-quinolyl)oxy]-~{N}-[4-(1-piperidyl)phenyl]acetamide

SMILES c1cc(cc2c1nc(cc2OCC(=O)Nc3ccc(cc3)N4CCCCC4)CC)Cl

Canonical_SMILES CCc1cc(OCC(=O)Nc2ccc(cc2)N2CCCCC2)c2c(n1)ccc(c2)Cl

InChI 1/C24H26ClN3O2/c1-2-18-15-23(21-14-17(25)6-11-22(21)26-18)30-16-24(29)27-19-7-9-20(10-8-19)28-12-4-3-5-13-28/h6-11,14-15H,2-5,12-13,16H2,1H3,(H,27,29)/f/h27H

InChI_3D 1S/C24H26ClN3O2/c1-2-18-15-23(21-14-17(25)6-11-22(21)26-18)30-16-24(29)27-19-7-9-20(10-8-19)28-12-4-3-5-13-28/h6-11,14-15H,2-5,12-13,16H2,1H3,(H,27,29)

AuxInfo 1/1/N:22,23,17,18,19,6,4,5,2,3,1,20,21,7,8,24,14,15,12,11,9,10,13,16,30,25,27,26,28,29/E:(4,5)(7,8)(9,10)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s7;s1d9;s2d3;s4d5;d8s9;s6d7;s8;;;s17;s17;s18;s19;;s15s22;s16;s10d15;s11s20s21;s12s16;d16;s13s24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;/rC:.8707,1.5185,0;6.9248,-4.0372,0;7.8007,-2.5395,0;6.0571,-3.5297,0;6.933,-2.032,0;0,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;7.7922,-3.5395,0;6.0568,-2.5246,0;2.6039,-.5053,0;;3.4848,1.0014,0;4.3248,-2.5149,0;10.3909,-5.0592,0;9.5235,-5.5569,0;10.3994,-4.0592,0;8.6558,-5.0494,0;9.5316,-3.5517,0;5.2222,1.9921,0;4.3535,1.4968,0;3.4615,-2.0101,0;2.6125,1.5125,0;8.6554,-4.0443,0;5.1936,-2.0198,0;4.3192,-3.5149,0;2.5983,-1.5053,0;-.8653,-.5013,0;.8707,2.0185,0;6.9228,-4.5372,0;8.2355,-2.2925,0;5.6235,-3.7786,0;6.9373,-1.5321,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;10.8838,-4.9756,0;10.5597,-5.5298,0;9.8435,-5.9411,0;9.2003,-5.9384,0;10.5734,-3.5905,0;10.8911,-4.1497,0;8.4831,-5.5187,0;8.1635,-4.9618,0;9.2139,-3.1657,0;9.8559,-3.1712,0;4.9745,2.4265,0;5.4698,1.5578,0;5.6565,2.2398,0;4.1058,1.9311,0;4.6012,1.0624,0;3.2091,-2.4417,0;3.714,-1.5785,0;5.1964,-1.5198,0;

Duplicates CHEMBL5195830

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195830.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195830.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195830.sdf

Formula	C₂₄H₂₆ClN₃O₂
MW	423.94
InChIKey	MGFJKASAERPDOW-LELJVTLKNA-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	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	4.89
logP	5.5964
PSA	54.46
MR	126.301
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.79628
PM7_Total_Energy_ev	-4714.27595
PM7_Electronic_Energy_ev	-38880.76379
PM7_Dipole_Debye	6.18227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.867
PM7_LUMO_Energy_ev	-1.238
PM7_COSMO_Area_square_ang	450.76
PM7_COSMO_Volue_cubic_ang	499.82
PM7_Electron_Affinity_ev	1.238
PM7_Ionization_Energy_ev	7.867
PM7_Energy_Gap_ev	6.629
PM7_Global_Hardness_ev	3.3145
PM7_Global_Softness_ev	0.3017046311660884
PM7_Chemical_Potential_ev	-4.5525
PM7_Electronigativity_ev	4.5525
PM7_Back_Donation_Energy_ev	-0.828625
PM7_Electrophilicity_ev	3.126452896364459
OPENEYE_Name	2-[(6-chloro-2-ethyl-4-quinolyl)oxy]-~{N}-[4-(1-piperidyl)phenyl]acetamide
SMILES	c1cc(cc2c1nc(cc2OCC(=O)Nc3ccc(cc3)N4CCCCC4)CC)Cl
Canonical_SMILES	CCc1cc(OCC(=O)Nc2ccc(cc2)N2CCCCC2)c2c(n1)ccc(c2)Cl
InChI	1/C24H26ClN3O2/c1-2-18-15-23(21-14-17(25)6-11-22(21)26-18)30-16-24(29)27-19-7-9-20(10-8-19)28-12-4-3-5-13-28/h6-11,14-15H,2-5,12-13,16H2,1H3,(H,27,29)/f/h27H
InChI_3D	1S/C24H26ClN3O2/c1-2-18-15-23(21-14-17(25)6-11-22(21)26-18)30-16-24(29)27-19-7-9-20(10-8-19)28-12-4-3-5-13-28/h6-11,14-15H,2-5,12-13,16H2,1H3,(H,27,29)
AuxInfo	1/1/N:22,23,17,18,19,6,4,5,2,3,1,20,21,7,8,24,14,15,12,11,9,10,13,16,30,25,27,26,28,29/E:(4,5)(7,8)(9,10)(12,13)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;;s7;s1d9;s2d3;s4d5;d8s9;s6d7;s8;;;s17;s17;s18;s19;;s15s22;s16;s10d15;s11s20s21;s12s16;d16;s13s24;s14;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s27;/rC:.8707,1.5185,0;6.9248,-4.0372,0;7.8007,-2.5395,0;6.0571,-3.5297,0;6.933,-2.032,0;0,1.0089,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;7.7922,-3.5395,0;6.0568,-2.5246,0;2.6039,-.5053,0;;3.4848,1.0014,0;4.3248,-2.5149,0;10.3909,-5.0592,0;9.5235,-5.5569,0;10.3994,-4.0592,0;8.6558,-5.0494,0;9.5316,-3.5517,0;5.2222,1.9921,0;4.3535,1.4968,0;3.4615,-2.0101,0;2.6125,1.5125,0;8.6554,-4.0443,0;5.1936,-2.0198,0;4.3192,-3.5149,0;2.5983,-1.5053,0;-.8653,-.5013,0;.8707,2.0185,0;6.9228,-4.5372,0;8.2355,-2.2925,0;5.6235,-3.7786,0;6.9373,-1.5321,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;10.8838,-4.9756,0;10.5597,-5.5298,0;9.8435,-5.9411,0;9.2003,-5.9384,0;10.5734,-3.5905,0;10.8911,-4.1497,0;8.4831,-5.5187,0;8.1635,-4.9618,0;9.2139,-3.1657,0;9.8559,-3.1712,0;4.9745,2.4265,0;5.4698,1.5578,0;5.6565,2.2398,0;4.1058,1.9311,0;4.6012,1.0624,0;3.2091,-2.4417,0;3.714,-1.5785,0;5.1964,-1.5198,0;
Duplicates	CHEMBL5195830
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195830.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195830.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195830.sdf