CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195585_p7 (2538322)

Formula C₃₂H₃₈N₃O₂

MW 496.67

InChIKey MLHVDQSKMPNZDH-LMQMGKRVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.78

logP 7.3925

PSA 47.82

MR 158.071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.50791

PM7_Total_Energy_ev -5585.49639

PM7_Electronic_Energy_ev -55901.11256

PM7_Dipole_Debye 15.89387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.328

PM7_LUMO_Energy_ev -3.498

PM7_COSMO_Area_square_ang 520.05

PM7_COSMO_Volue_cubic_ang 642.39

PM7_Electron_Affinity_ev 3.498

PM7_Ionization_Energy_ev 10.328

PM7_Energy_Gap_ev 6.83

PM7_Global_Hardness_ev 3.415

PM7_Global_Softness_ev 0.29282576866764276

PM7_Chemical_Potential_ev -6.913

PM7_Electronigativity_ev 6.913

PM7_Back_Donation_Energy_ev -0.85375

PM7_Electrophilicity_ev 6.9970086383601755

OPENEYE_Name ~{N}-benzyl-4-(2-piperidin-1-ium-1-ylethoxy)-2-(4-propoxyphenyl)quinolin-6-amine

SMILES c1ccc(cc1)CNc2ccc3c(c2)c(cc(n3)c4ccc(cc4)OCCC)OCC[NH+]5CCCCC5

Canonical_SMILES CCCOc1ccc(cc1)c1cc(OCC[NH+]2CCCCC2)c2c(n1)ccc(c2)NCc1ccccc1

InChI 1/C32H37N3O2/c1-2-20-36-28-14-11-26(12-15-28)31-23-32(37-21-19-35-17-7-4-8-18-35)29-22-27(13-16-30(29)34-31)33-24-25-9-5-3-6-10-25/h3,5-6,9-16,22-23,33H,2,4,7-8,17-21,24H2,1H3/p+1/fC32H38N3O2/h35H/q+1

InChI_3D 1S/C32H37N3O2/c1-2-20-36-28-14-11-26(12-15-28)31-23-32(37-21-19-35-17-7-4-8-18-35)29-22-27(13-16-30(29)34-31)33-24-25-9-5-3-6-10-25/h3,5-6,9-16,22-23,33H,2,4,7-8,17-21,24H2,1H3/p+1

AuxInfo 1/1/N:27,29,1,22,2,3,23,24,6,7,4,5,9,10,11,8,25,26,30,31,32,12,13,28,16,15,18,19,14,17,21,20,35,33,34,36,37/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d8;d4;s5;;;s12;s4d5;d6s7;s8d14;s9d12;s10d11;d13s14;s13s15;;s22;s22;s23;s24;;s16;s27;;s29;s30;s17d21;s25s26s30;s18s28;s19s31;s20s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s35;s34;/rC:-.8594,-4.5117,0;-1.7276,-4.0154,0;.0074,-4.0129,0;4.3559,2.4968,0;5.2154,.9896,0;-1.7291,-3.0102,0;.0059,-3.0077,0;.8707,1.5185,0;0,1.0089,0;5.2291,2.9948,0;6.0886,1.4876,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;-.8624,-2.5013,0;1.7414,1.0089,0;;6.0999,2.4927,0;2.6039,-.5053,0;3.4848,1.0014,0;6.5087,-5.2927,0;5.5247,-5.1144,0;7.1595,-4.5333,0;5.1881,-4.1673,0;6.8229,-3.5862,0;8.9739,3.9774,0;-.8638,-1.5013,0;7.9739,3.9827,0;4.3248,-2.5149,0;6.9739,3.988,0;3.4615,-2.0101,0;2.6125,1.5125,0;5.8354,-3.3984,0;-.8653,-.5013,0;6.9686,2.988,0;2.5983,-1.5053,0;-.8587,-5.0117,0;-2.1599,-4.2667,0;.4404,-4.2629,0;3.9239,2.7485,0;5.212,.4897,0;-2.1632,-2.7622,0;.4393,-2.7583,0;.8707,2.0185,0;-.4338,1.2576,0;5.2303,3.4948,0;6.5195,1.234,0;.8712,-.9993,0;3.9121,-.2597,0;6.9396,-5.5463,0;6.3347,-5.7614,0;5.5219,-5.6144,0;5.0318,-5.198,0;7.5946,-4.287,0;7.4773,-4.9194,0;4.7537,-4.4149,0;4.868,-3.7831,0;6.8286,-3.0862,0;7.3161,-3.5041,0;8.9712,3.4774,0;8.9765,4.4774,0;9.4739,3.9747,0;-1.3638,-1.502,0;-.3638,-1.5005,0;7.9712,3.4827,0;7.9765,4.4827,0;4.5772,-2.0833,0;4.0724,-2.9465,0;6.9766,4.488,0;6.4739,3.9907,0;3.2091,-2.4417,0;3.714,-1.5785,0;-1.2987,-.2519,0;6.0109,-2.9302,0;

Duplicates CHEMBL5195585_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195585_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195585_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195585_p7.sdf

Formula	C₃₂H₃₈N₃O₂
MW	496.67
InChIKey	MLHVDQSKMPNZDH-LMQMGKRVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.78
logP	7.3925
PSA	47.82
MR	158.071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.50791
PM7_Total_Energy_ev	-5585.49639
PM7_Electronic_Energy_ev	-55901.11256
PM7_Dipole_Debye	15.89387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.328
PM7_LUMO_Energy_ev	-3.498
PM7_COSMO_Area_square_ang	520.05
PM7_COSMO_Volue_cubic_ang	642.39
PM7_Electron_Affinity_ev	3.498
PM7_Ionization_Energy_ev	10.328
PM7_Energy_Gap_ev	6.83
PM7_Global_Hardness_ev	3.415
PM7_Global_Softness_ev	0.29282576866764276
PM7_Chemical_Potential_ev	-6.913
PM7_Electronigativity_ev	6.913
PM7_Back_Donation_Energy_ev	-0.85375
PM7_Electrophilicity_ev	6.9970086383601755
OPENEYE_Name	~{N}-benzyl-4-(2-piperidin-1-ium-1-ylethoxy)-2-(4-propoxyphenyl)quinolin-6-amine
SMILES	c1ccc(cc1)CNc2ccc3c(c2)c(cc(n3)c4ccc(cc4)OCCC)OCC[NH+]5CCCCC5
Canonical_SMILES	CCCOc1ccc(cc1)c1cc(OCC[NH+]2CCCCC2)c2c(n1)ccc(c2)NCc1ccccc1
InChI	1/C32H37N3O2/c1-2-20-36-28-14-11-26(12-15-28)31-23-32(37-21-19-35-17-7-4-8-18-35)29-22-27(13-16-30(29)34-31)33-24-25-9-5-3-6-10-25/h3,5-6,9-16,22-23,33H,2,4,7-8,17-21,24H2,1H3/p+1/fC32H38N3O2/h35H/q+1
InChI_3D	1S/C32H37N3O2/c1-2-20-36-28-14-11-26(12-15-28)31-23-32(37-21-19-35-17-7-4-8-18-35)29-22-27(13-16-30(29)34-31)33-24-25-9-5-3-6-10-25/h3,5-6,9-16,22-23,33H,2,4,7-8,17-21,24H2,1H3/p+1
AuxInfo	1/1/N:27,29,1,22,2,3,23,24,6,7,4,5,9,10,11,8,25,26,30,31,32,12,13,28,16,15,18,19,14,17,21,20,35,33,34,36,37/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;d8;d4;s5;;;s12;s4d5;d6s7;s8d14;s9d12;s10d11;d13s14;s13s15;;s22;s22;s23;s24;;s16;s27;;s29;s30;s17d21;s25s26s30;s18s28;s19s31;s20s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s35;s34;/rC:-.8594,-4.5117,0;-1.7276,-4.0154,0;.0074,-4.0129,0;4.3559,2.4968,0;5.2154,.9896,0;-1.7291,-3.0102,0;.0059,-3.0077,0;.8707,1.5185,0;0,1.0089,0;5.2291,2.9948,0;6.0886,1.4876,0;.8707,-.4993,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;-.8624,-2.5013,0;1.7414,1.0089,0;;6.0999,2.4927,0;2.6039,-.5053,0;3.4848,1.0014,0;6.5087,-5.2927,0;5.5247,-5.1144,0;7.1595,-4.5333,0;5.1881,-4.1673,0;6.8229,-3.5862,0;8.9739,3.9774,0;-.8638,-1.5013,0;7.9739,3.9827,0;4.3248,-2.5149,0;6.9739,3.988,0;3.4615,-2.0101,0;2.6125,1.5125,0;5.8354,-3.3984,0;-.8653,-.5013,0;6.9686,2.988,0;2.5983,-1.5053,0;-.8587,-5.0117,0;-2.1599,-4.2667,0;.4404,-4.2629,0;3.9239,2.7485,0;5.212,.4897,0;-2.1632,-2.7622,0;.4393,-2.7583,0;.8707,2.0185,0;-.4338,1.2576,0;5.2303,3.4948,0;6.5195,1.234,0;.8712,-.9993,0;3.9121,-.2597,0;6.9396,-5.5463,0;6.3347,-5.7614,0;5.5219,-5.6144,0;5.0318,-5.198,0;7.5946,-4.287,0;7.4773,-4.9194,0;4.7537,-4.4149,0;4.868,-3.7831,0;6.8286,-3.0862,0;7.3161,-3.5041,0;8.9712,3.4774,0;8.9765,4.4774,0;9.4739,3.9747,0;-1.3638,-1.502,0;-.3638,-1.5005,0;7.9712,3.4827,0;7.9765,4.4827,0;4.5772,-2.0833,0;4.0724,-2.9465,0;6.9766,4.488,0;6.4739,3.9907,0;3.2091,-2.4417,0;3.714,-1.5785,0;-1.2987,-.2519,0;6.0109,-2.9302,0;
Duplicates	CHEMBL5195585_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195585_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195585_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195585_p7.sdf