CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195977_p7 (2538730)

Formula C₃₃H₄₀N₃O₄

MW 542.7

InChIKey ILXFPYNUZJVFHN-XNLSPIQINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 80

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.29

logP 5.9944

PSA 57.49

MR 168.561

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.04842

PM7_Total_Energy_ev -6324.72831

PM7_Electronic_Energy_ev -65107.44377

PM7_Dipole_Debye 11.72921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.508

PM7_LUMO_Energy_ev -3.513

PM7_COSMO_Area_square_ang 559.16

PM7_COSMO_Volue_cubic_ang 690.61

PM7_Electron_Affinity_ev 3.513

PM7_Ionization_Energy_ev 10.508

PM7_Energy_Gap_ev 6.995

PM7_Global_Hardness_ev 3.4975

PM7_Global_Softness_ev 0.28591851322373124

PM7_Chemical_Potential_ev -7.0105

PM7_Electronigativity_ev 7.0105

PM7_Back_Donation_Energy_ev -0.874375

PM7_Electrophilicity_ev 7.026034345961401

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

SMILES c1ccc(cc1)CN2CC[NH+](CC2)CCOc3cc(nc4c3cc(cc4OC)OC)c5ccc(cc5)OCCC

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCC[NH+]2CCN(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/p+1/fC33H40N3O4/h35H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:7.8521,-9.0712,0;6.8681,-8.893,0;8.5028,-8.3118,0;5.2154,.9896,0;4.3559,2.4968,0;6.5313,-7.9459,0;8.1661,-7.3647,0;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;7.1787,-7.1769,0;1.7414,1.0089,0;6.0999,2.4927,0;;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;5.5248,-5.1141,0;7.1594,-4.533,0;5.1881,-4.1671,0;6.8227,-3.586,0;9.5586,1.4742,0;-.8638,-1.5013,0;1.7367,3.0185,0;6.8437,-6.2347,0;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;6.5088,-5.2924,0;5.8354,-3.3984,0;-.8653,-.5013,0;.8707,2.5185,0;6.9686,2.988,0;2.5983,-1.5053,0;8.0196,-9.5423,0;6.5443,-9.2741,0;8.9944,-8.4031,0;5.212,.4897,0;3.9239,2.7485,0;6.0393,-7.8568,0;8.4915,-6.9851,0;6.5195,1.234,0;5.2303,3.4947,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;5.522,-5.6141,0;5.0318,-5.1977,0;7.5945,-4.2867,0;7.4772,-4.919,0;4.7537,-4.4147,0;4.8681,-3.7829,0;6.8284,-3.086,0;7.3159,-3.5038,0;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;6.3726,-6.4022,0;7.3148,-6.0672,0;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;6.0108,-2.9302,0;

Duplicates CHEMBL5195977_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195977_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195977_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195977_p7.sdf

Formula	C₃₃H₄₀N₃O₄
MW	542.7
InChIKey	ILXFPYNUZJVFHN-XNLSPIQINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	80
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.29
logP	5.9944
PSA	57.49
MR	168.561
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.04842
PM7_Total_Energy_ev	-6324.72831
PM7_Electronic_Energy_ev	-65107.44377
PM7_Dipole_Debye	11.72921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.508
PM7_LUMO_Energy_ev	-3.513
PM7_COSMO_Area_square_ang	559.16
PM7_COSMO_Volue_cubic_ang	690.61
PM7_Electron_Affinity_ev	3.513
PM7_Ionization_Energy_ev	10.508
PM7_Energy_Gap_ev	6.995
PM7_Global_Hardness_ev	3.4975
PM7_Global_Softness_ev	0.28591851322373124
PM7_Chemical_Potential_ev	-7.0105
PM7_Electronigativity_ev	7.0105
PM7_Back_Donation_Energy_ev	-0.874375
PM7_Electrophilicity_ev	7.026034345961401
OPENEYE_Name	4-[2-(4-benzylpiperazin-1-ium-1-yl)ethoxy]-6,8-dimethoxy-2-(4-propoxyphenyl)quinoline
SMILES	c1ccc(cc1)CN2CC[NH+](CC2)CCOc3cc(nc4c3cc(cc4OC)OC)c5ccc(cc5)OCCC
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCC[NH+]2CCN(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/p+1/fC33H40N3O4/h35H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s36;/rC:7.8521,-9.0712,0;6.8681,-8.893,0;8.5028,-8.3118,0;5.2154,.9896,0;4.3559,2.4968,0;6.5313,-7.9459,0;8.1661,-7.3647,0;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;7.1787,-7.1769,0;1.7414,1.0089,0;6.0999,2.4927,0;;.8707,1.5185,0;2.6039,-.5053,0;3.4848,1.0014,0;5.5248,-5.1141,0;7.1594,-4.533,0;5.1881,-4.1671,0;6.8227,-3.586,0;9.5586,1.4742,0;-.8638,-1.5013,0;1.7367,3.0185,0;6.8437,-6.2347,0;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;6.5088,-5.2924,0;5.8354,-3.3984,0;-.8653,-.5013,0;.8707,2.5185,0;6.9686,2.988,0;2.5983,-1.5053,0;8.0196,-9.5423,0;6.5443,-9.2741,0;8.9944,-8.4031,0;5.212,.4897,0;3.9239,2.7485,0;6.0393,-7.8568,0;8.4915,-6.9851,0;6.5195,1.234,0;5.2303,3.4947,0;.8712,-.9993,0;-.4338,1.2576,0;3.9121,-.2597,0;5.522,-5.6141,0;5.0318,-5.1977,0;7.5945,-4.2867,0;7.4772,-4.919,0;4.7537,-4.4147,0;4.8681,-3.7829,0;6.8284,-3.086,0;7.3159,-3.5038,0;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;6.3726,-6.4022,0;7.3148,-6.0672,0;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;6.0108,-2.9302,0;
Duplicates	CHEMBL5195977_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195977_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195977_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195977_p7.sdf