CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189687_p7 (2531787)

Formula C₂₈H₄₂N₆O₂

MW 494.68

InChIKey LTIMUTHHZPKOSE-ZEUNPJRCNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 78

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 2.9194

PSA 68.39

MR 153.598

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 322.95732

PM7_Total_Energy_ev -5698.35754

PM7_Electronic_Energy_ev -57088.56783

PM7_Dipole_Debye 24.76884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.127

PM7_LUMO_Energy_ev -5.361

PM7_COSMO_Area_square_ang 544.02

PM7_COSMO_Volue_cubic_ang 637.19

PM7_Electron_Affinity_ev 5.361

PM7_Ionization_Energy_ev 12.127

PM7_Energy_Gap_ev 6.766

PM7_Global_Hardness_ev 3.383

PM7_Global_Softness_ev 0.29559562518474725

PM7_Chemical_Potential_ev -8.744

PM7_Electronigativity_ev 8.744

PM7_Back_Donation_Energy_ev -0.84575

PM7_Electrophilicity_ev 11.30025657700266

OPENEYE_Name 3-[[4-[(1-benzylpiperidin-1-ium-4-yl)-methyl-amino]-6,7-dimethoxy-quinazolin-2-yl]amino]propyl-dimethyl-ammonium

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)N(c3c4cc(c(cc4nc(n3)NCCC[NH+](C)C)OC)OC)C

Canonical_SMILES COc1cc2c(cc1OC)nc(nc2N([C@@H]1CC[N@H+](CC1)Cc1ccccc1)C)NCCC[NH+](C)C

InChI 1/C28H40N6O2/c1-32(2)15-9-14-29-28-30-24-19-26(36-5)25(35-4)18-23(24)27(31-28)33(3)22-12-16-34(17-13-22)20-21-10-7-6-8-11-21/h6-8,10-11,18-19,22H,9,12-17,20H2,1-5H3,(H,29,30,31)/p+2/fC28H42N6O2/h29,32,34H/q+2

InChI_3D 1S/C28H40N6O2/c1-32(2)15-9-14-29-28-30-24-19-26(36-5)25(35-4)18-23(24)27(31-28)33(3)22-12-16-34(17-13-22)20-21-10-7-6-8-11-21/h6-8,10-11,18-19,22H,9,12-17,20H2,1-5H3,(H,29,30,31)/p+2

AuxInfo 1/1/N:21,22,20,23,24,1,2,3,26,4,5,15,16,27,28,17,18,6,7,25,9,19,8,10,11,12,13,14,32,29,30,34,33,31,35,36/E:(1,2)(7,8)(10,11)(12,13)(16,17)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;;;;s15;s16;s15s16;;;;;;s9;;s26;s26;s10d14;d13s14;s17s18s25;s14s27;s13s19s20;s21s22s28;s11s23;s12s24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s31;s34;/rC:8.9378,-7.381,0;8.0747,-7.886,0;8.9379,-6.3809,0;7.2027,-7.3859,0;8.0659,-5.8808,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;7.1939,-6.3807,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.1046,-3.2939,0;3.4748,-3.8888,0;5.4493,-4.2382,0;3.8194,-4.8331,0;4.1191,-3.124,0;1.7376,-2.7488,0;7.3044,-1.3569,0;8.6703,-.9905,0;-.8638,-1.5013,0;-1.732,1.0005,0;6.3265,-5.8832,0;6.0717,.5087,0;5.2056,1.0084,0;6.9379,.009,0;2.6012,1.5123,0;3.4748,.0023,0;4.8084,-5.0126,0;4.3394,1.5082,0;2.6037,-2.2489,0;7.8041,-.4907,0;-.8653,-.5013,0;-.8675,1.5031,0;9.3716,-7.6297,0;8.0768,-8.386,0;9.3705,-6.1303,0;6.7712,-7.6384,0;8.066,-5.3808,0;.8677,-.9977,0;.8679,2.0135,0;5.1032,-2.7939,0;5.5969,-3.2062,0;3.0418,-4.1388,0;3.1538,-3.5054,0;5.8816,-3.987,0;5.7725,-4.6197,0;3.8179,-5.3331,0;3.3269,-4.9194,0;4.2893,-2.6539,0;1.9876,-3.1819,0;1.4876,-2.3158,0;1.3046,-2.9988,0;6.8713,-1.1071,0;7.7375,-1.6068,0;7.0545,-1.79,0;8.4204,-1.4236,0;8.9201,-.5574,0;9.1034,-1.2403,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.0777,-6.3169,0;6.5752,-5.4495,0;5.8219,.0756,0;6.3216,.9418,0;5.4554,1.4415,0;4.9557,.5754,0;6.6881,-.4241,0;7.1878,.4421,0;4.3392,2.0082,0;4.6369,-5.4822,0;8.054,-.0577,0;

Duplicates CHEMBL5189687_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189687_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189687_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189687_p7.sdf

Formula	C₂₈H₄₂N₆O₂
MW	494.68
InChIKey	LTIMUTHHZPKOSE-ZEUNPJRCNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	78
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	2.9194
PSA	68.39
MR	153.598
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	322.95732
PM7_Total_Energy_ev	-5698.35754
PM7_Electronic_Energy_ev	-57088.56783
PM7_Dipole_Debye	24.76884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.127
PM7_LUMO_Energy_ev	-5.361
PM7_COSMO_Area_square_ang	544.02
PM7_COSMO_Volue_cubic_ang	637.19
PM7_Electron_Affinity_ev	5.361
PM7_Ionization_Energy_ev	12.127
PM7_Energy_Gap_ev	6.766
PM7_Global_Hardness_ev	3.383
PM7_Global_Softness_ev	0.29559562518474725
PM7_Chemical_Potential_ev	-8.744
PM7_Electronigativity_ev	8.744
PM7_Back_Donation_Energy_ev	-0.84575
PM7_Electrophilicity_ev	11.30025657700266
OPENEYE_Name	3-[[4-[(1-benzylpiperidin-1-ium-4-yl)-methyl-amino]-6,7-dimethoxy-quinazolin-2-yl]amino]propyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)N(c3c4cc(c(cc4nc(n3)NCCC[NH+](C)C)OC)OC)C
Canonical_SMILES	COc1cc2c(cc1OC)nc(nc2N([C@@H]1CC[N@H+](CC1)Cc1ccccc1)C)NCCC[NH+](C)C
InChI	1/C28H40N6O2/c1-32(2)15-9-14-29-28-30-24-19-26(36-5)25(35-4)18-23(24)27(31-28)33(3)22-12-16-34(17-13-22)20-21-10-7-6-8-11-21/h6-8,10-11,18-19,22H,9,12-17,20H2,1-5H3,(H,29,30,31)/p+2/fC28H42N6O2/h29,32,34H/q+2
InChI_3D	1S/C28H40N6O2/c1-32(2)15-9-14-29-28-30-24-19-26(36-5)25(35-4)18-23(24)27(31-28)33(3)22-12-16-34(17-13-22)20-21-10-7-6-8-11-21/h6-8,10-11,18-19,22H,9,12-17,20H2,1-5H3,(H,29,30,31)/p+2
AuxInfo	1/1/N:21,22,20,23,24,1,2,3,26,4,5,15,16,27,28,17,18,6,7,25,9,19,8,10,11,12,13,14,32,29,30,34,33,31,35,36/E:(1,2)(7,8)(10,11)(12,13)(16,17)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;;;;s15;s16;s15s16;;;;;;s9;;s26;s26;s10d14;d13s14;s17s18s25;s14s27;s13s19s20;s21s22s28;s11s23;s12s24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;s31;s34;/rC:8.9378,-7.381,0;8.0747,-7.886,0;8.9379,-6.3809,0;7.2027,-7.3859,0;8.0659,-5.8808,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;7.1939,-6.3807,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.1046,-3.2939,0;3.4748,-3.8888,0;5.4493,-4.2382,0;3.8194,-4.8331,0;4.1191,-3.124,0;1.7376,-2.7488,0;7.3044,-1.3569,0;8.6703,-.9905,0;-.8638,-1.5013,0;-1.732,1.0005,0;6.3265,-5.8832,0;6.0717,.5087,0;5.2056,1.0084,0;6.9379,.009,0;2.6012,1.5123,0;3.4748,.0023,0;4.8084,-5.0126,0;4.3394,1.5082,0;2.6037,-2.2489,0;7.8041,-.4907,0;-.8653,-.5013,0;-.8675,1.5031,0;9.3716,-7.6297,0;8.0768,-8.386,0;9.3705,-6.1303,0;6.7712,-7.6384,0;8.066,-5.3808,0;.8677,-.9977,0;.8679,2.0135,0;5.1032,-2.7939,0;5.5969,-3.2062,0;3.0418,-4.1388,0;3.1538,-3.5054,0;5.8816,-3.987,0;5.7725,-4.6197,0;3.8179,-5.3331,0;3.3269,-4.9194,0;4.2893,-2.6539,0;1.9876,-3.1819,0;1.4876,-2.3158,0;1.3046,-2.9988,0;6.8713,-1.1071,0;7.7375,-1.6068,0;7.0545,-1.79,0;8.4204,-1.4236,0;8.9201,-.5574,0;9.1034,-1.2403,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;6.0777,-6.3169,0;6.5752,-5.4495,0;5.8219,.0756,0;6.3216,.9418,0;5.4554,1.4415,0;4.9557,.5754,0;6.6881,-.4241,0;7.1878,.4421,0;4.3392,2.0082,0;4.6369,-5.4822,0;8.054,-.0577,0;
Duplicates	CHEMBL5189687_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189687_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189687_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189687_p7.sdf