CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189695_p7 (2531796)

Formula C₂₈H₄₂N₆O₂

MW 494.68

InChIKey NNYGHETYMLXJTD-HFHSEPCANA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 78

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 81

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 3.3582

PSA 77.18

MR 153.504

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 322.50357

PM7_Total_Energy_ev -5698.45225

PM7_Electronic_Energy_ev -55542.23543

PM7_Dipole_Debye 32.38949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.704

PM7_LUMO_Energy_ev -5.574

PM7_COSMO_Area_square_ang 555.06

PM7_COSMO_Volue_cubic_ang 638.09

PM7_Electron_Affinity_ev 5.574

PM7_Ionization_Energy_ev 11.704

PM7_Energy_Gap_ev 6.13

PM7_Global_Hardness_ev 3.065

PM7_Global_Softness_ev 0.3262642740619902

PM7_Chemical_Potential_ev -8.639

PM7_Electronigativity_ev 8.639

PM7_Back_Donation_Energy_ev -0.76625

PM7_Electrophilicity_ev 12.174930016313214

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

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

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

InChI 1/C28H40N6O2/c1-33(2)15-9-8-14-29-28-31-24-19-26(36-4)25(35-3)18-23(24)27(32-28)30-22-12-16-34(17-13-22)20-21-10-6-5-7-11-21/h5-7,10-11,18-19,22H,8-9,12-17,20H2,1-4H3,(H2,29,30,31,32)/p+2/fC28H42N6O2/h29-30,33-34H/q+2

InChI_3D 1S/C28H40N6O2/c1-33(2)15-9-8-14-29-28-31-24-19-26(36-4)25(35-3)18-23(24)27(32-28)30-22-12-16-34(17-13-22)20-21-10-6-5-7-11-21/h5-7,10-11,18-19,22H,8-9,12-17,20H2,1-4H3,(H2,29,30,31,32)/p+2

AuxInfo 1/1/N:20,21,22,23,1,2,3,25,26,4,5,15,16,27,28,17,18,6,7,24,9,19,8,10,11,12,13,14,33,32,29,30,34,31,35,36/E:(1,2)(6,7)(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;;s25;s25;s26;s10d14;d13s14;s17s18s24;s13s19;s14s27;s20s21s28;s11s22;s12s23;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;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;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;5.3378,6.5085,0;4.3375,7.5082,0;-.8638,-1.5013,0;-1.732,1.0005,0;6.3265,-5.1332,0;4.3387,3.5082,0;4.3384,4.5082,0;4.3391,2.5082,0;4.3381,5.5082,0;2.6012,1.5123,0;3.4748,.0023,0;4.8085,-4.2626,0;2.6037,-1.4989,0;4.3394,1.5082,0;4.3378,6.5082,0;-.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;5.338,6.0085,0;5.3376,7.0085,0;5.8378,6.5086,0;4.8375,7.5083,0;3.8375,7.508,0;4.3373,8.0082,0;-.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;4.8384,4.5083,0;3.8384,4.508,0;4.8391,2.5083,0;3.8391,2.508,0;4.8381,5.5083,0;3.8381,5.508,0;2.1707,-1.7489,0;4.7725,1.2583,0;4.637,-4.7322,0;3.8378,6.508,0;

Duplicates CHEMBL5189695_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189695_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189695_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189695_p7.sdf

Formula	C₂₈H₄₂N₆O₂
MW	494.68
InChIKey	NNYGHETYMLXJTD-HFHSEPCANA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	78
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	81
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	3.3582
PSA	77.18
MR	153.504
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	322.50357
PM7_Total_Energy_ev	-5698.45225
PM7_Electronic_Energy_ev	-55542.23543
PM7_Dipole_Debye	32.38949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.704
PM7_LUMO_Energy_ev	-5.574
PM7_COSMO_Area_square_ang	555.06
PM7_COSMO_Volue_cubic_ang	638.09
PM7_Electron_Affinity_ev	5.574
PM7_Ionization_Energy_ev	11.704
PM7_Energy_Gap_ev	6.13
PM7_Global_Hardness_ev	3.065
PM7_Global_Softness_ev	0.3262642740619902
PM7_Chemical_Potential_ev	-8.639
PM7_Electronigativity_ev	8.639
PM7_Back_Donation_Energy_ev	-0.76625
PM7_Electrophilicity_ev	12.174930016313214
OPENEYE_Name	4-[[4-[(1-benzylpiperidin-1-ium-4-yl)amino]-6,7-dimethoxy-quinazolin-2-yl]amino]butyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)Nc3c4cc(c(cc4nc(n3)NCCCC[NH+](C)C)OC)OC
Canonical_SMILES	COc1cc2c(N[C@@H]3CC[N@H+](CC3)Cc3ccccc3)nc(nc2cc1OC)NCCCC[NH+](C)C
InChI	1/C28H40N6O2/c1-33(2)15-9-8-14-29-28-31-24-19-26(36-4)25(35-3)18-23(24)27(32-28)30-22-12-16-34(17-13-22)20-21-10-6-5-7-11-21/h5-7,10-11,18-19,22H,8-9,12-17,20H2,1-4H3,(H2,29,30,31,32)/p+2/fC28H42N6O2/h29-30,33-34H/q+2
InChI_3D	1S/C28H40N6O2/c1-33(2)15-9-8-14-29-28-31-24-19-26(36-4)25(35-3)18-23(24)27(32-28)30-22-12-16-34(17-13-22)20-21-10-6-5-7-11-21/h5-7,10-11,18-19,22H,8-9,12-17,20H2,1-4H3,(H2,29,30,31,32)/p+2
AuxInfo	1/1/N:20,21,22,23,1,2,3,25,26,4,5,15,16,27,28,17,18,6,7,24,9,19,8,10,11,12,13,14,33,32,29,30,34,31,35,36/E:(1,2)(6,7)(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;;s25;s25;s26;s10d14;d13s14;s17s18s24;s13s19;s14s27;s20s21s28;s11s22;s12s23;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;s25;s25;s26;s26;s27;s27;s28;s28;s32;s33;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;5.3378,6.5085,0;4.3375,7.5082,0;-.8638,-1.5013,0;-1.732,1.0005,0;6.3265,-5.1332,0;4.3387,3.5082,0;4.3384,4.5082,0;4.3391,2.5082,0;4.3381,5.5082,0;2.6012,1.5123,0;3.4748,.0023,0;4.8085,-4.2626,0;2.6037,-1.4989,0;4.3394,1.5082,0;4.3378,6.5082,0;-.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;5.338,6.0085,0;5.3376,7.0085,0;5.8378,6.5086,0;4.8375,7.5083,0;3.8375,7.508,0;4.3373,8.0082,0;-.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;4.8384,4.5083,0;3.8384,4.508,0;4.8391,2.5083,0;3.8391,2.508,0;4.8381,5.5083,0;3.8381,5.508,0;2.1707,-1.7489,0;4.7725,1.2583,0;4.637,-4.7322,0;3.8378,6.508,0;
Duplicates	CHEMBL5189695_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189695_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189695_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189695_p7.sdf