CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189661_p7 (2531760)

Formula C₂₈H₄₂N₆O₂

MW 494.68

InChIKey CCGAMTOZPBKKHP-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 3

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 326.94331

PM7_Total_Energy_ev -5698.19469

PM7_Electronic_Energy_ev -57116.2563

PM7_Dipole_Debye 23.10378

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.132

PM7_LUMO_Energy_ev -5.483

PM7_COSMO_Area_square_ang 548.75

PM7_COSMO_Volue_cubic_ang 642.51

PM7_Electron_Affinity_ev 5.483

PM7_Ionization_Energy_ev 12.132

PM7_Energy_Gap_ev 6.649

PM7_Global_Hardness_ev 3.3245

PM7_Global_Softness_ev 0.30079711234772144

PM7_Chemical_Potential_ev -8.8075

PM7_Electronigativity_ev 8.8075

PM7_Back_Donation_Energy_ev -0.831125

PM7_Electrophilicity_ev 11.66672525943751

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

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)Nc3c4cc(c(cc4nc(n3)N(C)CCC[NH+](C)C)OC)OC

Canonical_SMILES COc1cc2c(N[C@@H]3CC[N@H+](CC3)Cc3ccccc3)nc(nc2cc1OC)N(CCC[NH+](C)C)C

InChI 1/C28H40N6O2/c1-32(2)14-9-15-33(3)28-30-24-19-26(36-5)25(35-4)18-23(24)27(31-28)29-22-12-16-34(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)14-9-15-33(3)28-30-24-19-26(36-5)25(35-4)18-23(24)27(31-28)29-22-12-16-34(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:21,22,20,23,24,1,2,3,26,4,5,15,16,28,27,17,18,6,7,25,9,19,8,10,11,12,13,14,32,29,30,34,33,31,35,36/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;s13s19;s14s20s27;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:8.9379,-6.631,0;8.0747,-7.136,0;8.9379,-5.6309,0;7.2028,-6.6359,0;8.066,-5.1308,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;7.194,-5.6307,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.1047,-2.5439,0;3.4749,-3.1388,0;5.4493,-3.4882,0;3.8195,-4.0831,0;4.1192,-2.374,0;5.2056,1.0084,0;5.3381,5.5085,0;4.3378,6.5082,0;-.8638,-1.5013,0;-1.732,1.0005,0;6.3265,-5.1332,0;4.3387,3.5082,0;4.3391,2.5082,0;4.3384,4.5082,0;2.6012,1.5123,0;3.4748,.0023,0;4.8085,-4.2626,0;2.6037,-1.4989,0;4.3394,1.5082,0;4.3381,5.5082,0;-.8653,-.5013,0;-.8675,1.5031,0;9.3716,-6.8797,0;8.0769,-7.636,0;9.3706,-5.3803,0;6.7712,-6.8884,0;8.066,-4.6308,0;.8677,-.9977,0;.8679,2.0135,0;5.1033,-2.0439,0;5.5969,-2.4562,0;3.0418,-3.3888,0;3.1539,-2.7554,0;5.8816,-3.237,0;5.7726,-3.8697,0;3.818,-4.5831,0;3.327,-4.1694,0;4.2893,-1.9039,0;5.4554,1.4415,0;4.9557,.5754,0;5.6386,.7586,0;5.3383,5.0085,0;5.338,6.0085,0;5.8381,5.5086,0;4.8378,6.5083,0;3.8378,6.508,0;4.3376,7.0082,0;-.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;6.0778,-5.5669,0;6.5753,-4.6995,0;4.8387,3.5083,0;3.8387,3.508,0;3.8391,2.508,0;4.8391,2.5083,0;4.8384,4.5083,0;3.8384,4.508,0;2.1707,-1.7489,0;4.637,-4.7322,0;3.8381,5.508,0;

Duplicates CHEMBL5189661_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189661_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189661_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189661_p7.sdf

Formula	C₂₈H₄₂N₆O₂
MW	494.68
InChIKey	CCGAMTOZPBKKHP-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	3
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	326.94331
PM7_Total_Energy_ev	-5698.19469
PM7_Electronic_Energy_ev	-57116.2563
PM7_Dipole_Debye	23.10378
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.132
PM7_LUMO_Energy_ev	-5.483
PM7_COSMO_Area_square_ang	548.75
PM7_COSMO_Volue_cubic_ang	642.51
PM7_Electron_Affinity_ev	5.483
PM7_Ionization_Energy_ev	12.132
PM7_Energy_Gap_ev	6.649
PM7_Global_Hardness_ev	3.3245
PM7_Global_Softness_ev	0.30079711234772144
PM7_Chemical_Potential_ev	-8.8075
PM7_Electronigativity_ev	8.8075
PM7_Back_Donation_Energy_ev	-0.831125
PM7_Electrophilicity_ev	11.66672525943751
OPENEYE_Name	3-[[4-[(1-benzylpiperidin-1-ium-4-yl)amino]-6,7-dimethoxy-quinazolin-2-yl]-methyl-amino]propyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)Nc3c4cc(c(cc4nc(n3)N(C)CCC[NH+](C)C)OC)OC
Canonical_SMILES	COc1cc2c(N[C@@H]3CC[N@H+](CC3)Cc3ccccc3)nc(nc2cc1OC)N(CCC[NH+](C)C)C
InChI	1/C28H40N6O2/c1-32(2)14-9-15-33(3)28-30-24-19-26(36-5)25(35-4)18-23(24)27(31-28)29-22-12-16-34(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)14-9-15-33(3)28-30-24-19-26(36-5)25(35-4)18-23(24)27(31-28)29-22-12-16-34(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:21,22,20,23,24,1,2,3,26,4,5,15,16,28,27,17,18,6,7,25,9,19,8,10,11,12,13,14,32,29,30,34,33,31,35,36/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;s13s19;s14s20s27;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:8.9379,-6.631,0;8.0747,-7.136,0;8.9379,-5.6309,0;7.2028,-6.6359,0;8.066,-5.1308,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;7.194,-5.6307,0;1.7358,1.0056,0;;0,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;5.1047,-2.5439,0;3.4749,-3.1388,0;5.4493,-3.4882,0;3.8195,-4.0831,0;4.1192,-2.374,0;5.2056,1.0084,0;5.3381,5.5085,0;4.3378,6.5082,0;-.8638,-1.5013,0;-1.732,1.0005,0;6.3265,-5.1332,0;4.3387,3.5082,0;4.3391,2.5082,0;4.3384,4.5082,0;2.6012,1.5123,0;3.4748,.0023,0;4.8085,-4.2626,0;2.6037,-1.4989,0;4.3394,1.5082,0;4.3381,5.5082,0;-.8653,-.5013,0;-.8675,1.5031,0;9.3716,-6.8797,0;8.0769,-7.636,0;9.3706,-5.3803,0;6.7712,-6.8884,0;8.066,-4.6308,0;.8677,-.9977,0;.8679,2.0135,0;5.1033,-2.0439,0;5.5969,-2.4562,0;3.0418,-3.3888,0;3.1539,-2.7554,0;5.8816,-3.237,0;5.7726,-3.8697,0;3.818,-4.5831,0;3.327,-4.1694,0;4.2893,-1.9039,0;5.4554,1.4415,0;4.9557,.5754,0;5.6386,.7586,0;5.3383,5.0085,0;5.338,6.0085,0;5.8381,5.5086,0;4.8378,6.5083,0;3.8378,6.508,0;4.3376,7.0082,0;-.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;6.0778,-5.5669,0;6.5753,-4.6995,0;4.8387,3.5083,0;3.8387,3.508,0;3.8391,2.508,0;4.8391,2.5083,0;4.8384,4.5083,0;3.8384,4.508,0;2.1707,-1.7489,0;4.637,-4.7322,0;3.8381,5.508,0;
Duplicates	CHEMBL5189661_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189661_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189661_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189661_p7.sdf