CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195977_p0 (2538729)

Formula C₃₃H₃₉N₃O₄

MW 541.69

InChIKey ILXFPYNUZJVFHN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.29

logP 5.7802

PSA 56.29

MR 167.598

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.76412

PM7_Total_Energy_ev -6316.95863

PM7_Electronic_Energy_ev -63565.88772

PM7_Dipole_Debye 1.32545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.027

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 565.24

PM7_COSMO_Volue_cubic_ang 686.72

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 8.027

PM7_Energy_Gap_ev 7.283

PM7_Global_Hardness_ev 3.6415

PM7_Global_Softness_ev 0.27461211039406835

PM7_Chemical_Potential_ev -4.3855

PM7_Electronigativity_ev 4.3855

PM7_Back_Donation_Energy_ev -0.910375

PM7_Electrophilicity_ev 2.6407538445695455

OPENEYE_Name 4-[2-(4-benzylpiperazin-1-yl)ethoxy]-6,8-dimethoxy-2-(4-propoxyphenyl)quinoline

SMILES c1ccc(cc1)CN2CCN(CC2)CCOc3cc(nc4c3cc(cc4OC)OC)c5ccc(cc5)OCCC

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCCN2CCN(CC2)Cc2ccccc2)c2c(n1)c(OC)cc(c2)OC

InChI 1/C33H39N3O4/c1-4-19-39-27-12-10-26(11-13-27)30-23-31(29-21-28(37-2)22-32(38-3)33(29)34-30)40-20-18-35-14-16-36(17-15-35)24-25-8-6-5-7-9-25/h5-13,21-23H,4,14-20,24H2,1-3H3

InChI_3D 1S/C33H39N3O4/c1-4-19-39-27-12-10-26(11-13-27)30-23-31(29-21-28(37-2)22-32(38-3)33(29)34-30)40-20-18-35-14-16-36(17-15-35)24-25-8-6-5-7-9-25/h5-13,21-23H,4,14-20,24H2,1-3H3

AuxInfo 1/0/N:26,27,28,30,1,2,3,6,7,4,5,8,9,24,25,22,23,31,32,33,10,11,12,29,15,14,17,18,13,21,20,19,16,34,36,35,37,38,39,40/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;d10;s4d5;d6s7;s13;s8d9;s10d11;s11d16;d12s13;s12s14;;;s22;s23;;;;s15;s26;;s30;s31;s16d21;s22s23s29;s24s25s31;s18s27;s19s28;s17s32;s20s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;/rC:10.3851,-6.0591,0;9.5177,-6.5568,0;10.3936,-5.0591,0;5.2154,.9896,0;4.3559,2.4968,0;8.65,-6.0493,0;9.5259,-4.5516,0;6.0886,1.4876,0;5.2291,2.9948,0;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;8.6497,-5.0442,0;1.7414,1.0089,0;6.0999,2.4927,0;;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;6.0558,-4.5321,0;6.9316,-3.0346,0;5.1882,-4.0247,0;6.064,-2.5272,0;9.5586,1.4742,0;-.8638,-1.5013,0;1.7367,3.0185,0;7.7865,-4.5394,0;8.6952,1.9788,0;4.3248,-2.5149,0;7.8319,2.4834,0;3.4615,-2.0101,0;2.6125,1.5125,0;6.9232,-4.0345,0;5.188,-3.0197,0;-.8653,-.5013,0;.8707,2.5185,0;6.9686,2.988,0;2.5983,-1.5053,0;10.8167,-6.3115,0;9.5157,-7.0568,0;10.8284,-4.8121,0;5.212,.4897,0;3.9239,2.7485,0;8.2164,-6.2982,0;9.5302,-4.0516,0;6.5195,1.234,0;5.2303,3.4947,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;6.3758,-4.9163,0;5.7327,-4.9136,0;7.1057,-2.5659,0;7.4233,-3.1251,0;5.0155,-4.4939,0;4.6959,-3.937,0;5.7462,-2.1411,0;6.3882,-2.1466,0;9.3063,1.0425,0;9.8109,1.9059,0;9.9903,1.2219,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;1.9867,2.5855,0;1.4867,3.4515,0;2.1697,3.2685,0;7.5341,-4.971,0;8.0389,-4.1077,0;8.9476,2.4105,0;8.4429,1.5471,0;4.5772,-2.0833,0;4.0724,-2.9465,0;8.0842,2.9151,0;7.5796,2.0518,0;3.2091,-2.4417,0;3.714,-1.5785,0;

Duplicates CHEMBL5195977_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195977_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195977_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195977_p0.sdf

Formula	C₃₃H₃₉N₃O₄
MW	541.69
InChIKey	ILXFPYNUZJVFHN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.29
logP	5.7802
PSA	56.29
MR	167.598
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.76412
PM7_Total_Energy_ev	-6316.95863
PM7_Electronic_Energy_ev	-63565.88772
PM7_Dipole_Debye	1.32545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.027
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	565.24
PM7_COSMO_Volue_cubic_ang	686.72
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	8.027
PM7_Energy_Gap_ev	7.283
PM7_Global_Hardness_ev	3.6415
PM7_Global_Softness_ev	0.27461211039406835
PM7_Chemical_Potential_ev	-4.3855
PM7_Electronigativity_ev	4.3855
PM7_Back_Donation_Energy_ev	-0.910375
PM7_Electrophilicity_ev	2.6407538445695455
OPENEYE_Name	4-[2-(4-benzylpiperazin-1-yl)ethoxy]-6,8-dimethoxy-2-(4-propoxyphenyl)quinoline
SMILES	c1ccc(cc1)CN2CCN(CC2)CCOc3cc(nc4c3cc(cc4OC)OC)c5ccc(cc5)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCCN2CCN(CC2)Cc2ccccc2)c2c(n1)c(OC)cc(c2)OC
InChI	1/C33H39N3O4/c1-4-19-39-27-12-10-26(11-13-27)30-23-31(29-21-28(37-2)22-32(38-3)33(29)34-30)40-20-18-35-14-16-36(17-15-35)24-25-8-6-5-7-9-25/h5-13,21-23H,4,14-20,24H2,1-3H3
InChI_3D	1S/C33H39N3O4/c1-4-19-39-27-12-10-26(11-13-27)30-23-31(29-21-28(37-2)22-32(38-3)33(29)34-30)40-20-18-35-14-16-36(17-15-35)24-25-8-6-5-7-9-25/h5-13,21-23H,4,14-20,24H2,1-3H3
AuxInfo	1/0/N:26,27,28,30,1,2,3,6,7,4,5,8,9,24,25,22,23,31,32,33,10,11,12,29,15,14,17,18,13,21,20,19,16,34,36,35,37,38,39,40/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;;d10;s4d5;d6s7;s13;s8d9;s10d11;s11d16;d12s13;s12s14;;;s22;s23;;;;s15;s26;;s30;s31;s16d21;s22s23s29;s24s25s31;s18s27;s19s28;s17s32;s20s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;/rC:10.3851,-6.0591,0;9.5177,-6.5568,0;10.3936,-5.0591,0;5.2154,.9896,0;4.3559,2.4968,0;8.65,-6.0493,0;9.5259,-4.5516,0;6.0886,1.4876,0;5.2291,2.9948,0;.8707,-.4993,0;0,1.0089,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;8.6497,-5.0442,0;1.7414,1.0089,0;6.0999,2.4927,0;;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;6.0558,-4.5321,0;6.9316,-3.0346,0;5.1882,-4.0247,0;6.064,-2.5272,0;9.5586,1.4742,0;-.8638,-1.5013,0;1.7367,3.0185,0;7.7865,-4.5394,0;8.6952,1.9788,0;4.3248,-2.5149,0;7.8319,2.4834,0;3.4615,-2.0101,0;2.6125,1.5125,0;6.9232,-4.0345,0;5.188,-3.0197,0;-.8653,-.5013,0;.8707,2.5185,0;6.9686,2.988,0;2.5983,-1.5053,0;10.8167,-6.3115,0;9.5157,-7.0568,0;10.8284,-4.8121,0;5.212,.4897,0;3.9239,2.7485,0;8.2164,-6.2982,0;9.5302,-4.0516,0;6.5195,1.234,0;5.2303,3.4947,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;6.3758,-4.9163,0;5.7327,-4.9136,0;7.1057,-2.5659,0;7.4233,-3.1251,0;5.0155,-4.4939,0;4.6959,-3.937,0;5.7462,-2.1411,0;6.3882,-2.1466,0;9.3063,1.0425,0;9.8109,1.9059,0;9.9903,1.2219,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;1.9867,2.5855,0;1.4867,3.4515,0;2.1697,3.2685,0;7.5341,-4.971,0;8.0389,-4.1077,0;8.9476,2.4105,0;8.4429,1.5471,0;4.5772,-2.0833,0;4.0724,-2.9465,0;8.0842,2.9151,0;7.5796,2.0518,0;3.2091,-2.4417,0;3.714,-1.5785,0;
Duplicates	CHEMBL5195977_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195977_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195977_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195977_p0.sdf