CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198334_p7 (2541254)

Formula C₂₉H₄₀N₆O₂

MW 504.67

InChIKey FOGVZOPDYOPZAB-PMRYGQDYNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 13

Unbranched_Chain 4

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 1

XLogP3 0

XLogP 4.47

logP 2.9715

PSA 77.18

MR 156.473

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 392.20424

PM7_Total_Energy_ev -5792.32036

PM7_Electronic_Energy_ev -57314.77188

PM7_Dipole_Debye 22.31871

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.118

PM7_LUMO_Energy_ev -5.65

PM7_COSMO_Area_square_ang 556.84

PM7_COSMO_Volue_cubic_ang 651.64

PM7_Electron_Affinity_ev 5.65

PM7_Ionization_Energy_ev 12.118

PM7_Energy_Gap_ev 6.468

PM7_Global_Hardness_ev 3.234

PM7_Global_Softness_ev 0.30921459492888065

PM7_Chemical_Potential_ev -8.884

PM7_Electronigativity_ev 8.884

PM7_Back_Donation_Energy_ev -0.8085

PM7_Electrophilicity_ev 12.202451453308596

OPENEYE_Name (~{R})-3-[[4-[(1-benzylpiperidin-1-ium-4-yl)amino]-6,7-dimethoxy-quinazolin-2-yl]amino]propyl-methyl-prop-2-ynyl-ammonium

SMILES C#CC[NH+](C)CCCNc1nc2cc(c(cc2c(n1)NC3CC[NH+](CC3)Cc4ccccc4)OC)OC

Canonical_SMILES C#CC[N@@H+](CCCNc1nc(N[C@@H]2CC[N@H+](CC2)Cc2ccccc2)c2c(n1)cc(c(c2)OC)OC)C

InChI 1/C29H38N6O2/c1-5-15-34(2)16-9-14-30-29-32-25-20-27(37-4)26(36-3)19-24(25)28(33-29)31-23-12-17-35(18-13-23)21-22-10-7-6-8-11-22/h1,6-8,10-11,19-20,23H,9,12-18,21H2,2-4H3,(H2,30,31,32,33)/p+2/fC29H40N6O2/h30-31,34-35H/q+2

InChI_3D 1S/C29H38N6O2/c1-5-15-34(2)16-9-14-30-29-32-25-20-27(37-4)26(36-3)19-24(25)28(33-29)31-23-12-17-35(18-13-23)21-22-10-7-6-8-11-22/h1,6-8,10-11,19-20,23H,9,12-18,21H2,2-4H3,(H2,30,31,32,33)/p+2

AuxInfo 1/1/N:1,22,23,24,2,3,4,5,27,6,7,17,18,28,25,29,19,20,8,9,26,11,21,10,12,13,14,15,16,34,33,30,31,35,32,36,37/E:(7,8)(10,11)(12,13)(17,18)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;d6s7;d9s10;s8;s9d13;s10;;;;s17;s18;s17s18;;;;s2;s11;;s27;s27;s12d16;d15s16;s19s20s26;s15s21;s16s28;s22s25s29;s13s23;s14s24;s1;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;s32;s35;/rC:9.3033,2.1078,0;8.8036,1.2416,0;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;8.6703,-.9905,0;-.8638,-1.5013,0;-1.732,1.0005,0;8.3038,.3754,0;6.3265,-5.1332,0;6.0717,.5087,0;5.2056,1.0084,0;6.9379,.009,0;2.6012,1.5123,0;3.4748,.0023,0;4.8085,-4.2626,0;2.6037,-1.4989,0;4.3394,1.5082,0;7.8041,-.4907,0;-.8653,-.5013,0;-.8675,1.5031,0;9.5531,2.5409,0;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;8.9201,-.5574,0;8.4204,-1.4236,0;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;8.7369,.1256,0;7.8707,.6253,0;6.0778,-5.5669,0;6.5753,-4.6995,0;5.8219,.0756,0;6.3216,.9418,0;5.4554,1.4415,0;4.9557,.5754,0;7.1878,.4421,0;6.6881,-.4241,0;2.1707,-1.7489,0;4.3392,2.0082,0;4.637,-4.7322,0;7.5542,-.9238,0;

Duplicates CHEMBL5198334_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198334_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198334_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198334_p7.sdf

Formula	C₂₉H₄₀N₆O₂
MW	504.67
InChIKey	FOGVZOPDYOPZAB-PMRYGQDYNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	13
Unbranched_Chain	4
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	1
XLogP3	0
XLogP	4.47
logP	2.9715
PSA	77.18
MR	156.473
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	392.20424
PM7_Total_Energy_ev	-5792.32036
PM7_Electronic_Energy_ev	-57314.77188
PM7_Dipole_Debye	22.31871
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.118
PM7_LUMO_Energy_ev	-5.65
PM7_COSMO_Area_square_ang	556.84
PM7_COSMO_Volue_cubic_ang	651.64
PM7_Electron_Affinity_ev	5.65
PM7_Ionization_Energy_ev	12.118
PM7_Energy_Gap_ev	6.468
PM7_Global_Hardness_ev	3.234
PM7_Global_Softness_ev	0.30921459492888065
PM7_Chemical_Potential_ev	-8.884
PM7_Electronigativity_ev	8.884
PM7_Back_Donation_Energy_ev	-0.8085
PM7_Electrophilicity_ev	12.202451453308596
OPENEYE_Name	(~{R})-3-[[4-[(1-benzylpiperidin-1-ium-4-yl)amino]-6,7-dimethoxy-quinazolin-2-yl]amino]propyl-methyl-prop-2-ynyl-ammonium
SMILES	C#CC[NH+](C)CCCNc1nc2cc(c(cc2c(n1)NC3CC[NH+](CC3)Cc4ccccc4)OC)OC
Canonical_SMILES	C#CC[N@@H+](CCCNc1nc(N[C@@H]2CC[N@H+](CC2)Cc2ccccc2)c2c(n1)cc(c(c2)OC)OC)C
InChI	1/C29H38N6O2/c1-5-15-34(2)16-9-14-30-29-32-25-20-27(37-4)26(36-3)19-24(25)28(33-29)31-23-12-17-35(18-13-23)21-22-10-7-6-8-11-22/h1,6-8,10-11,19-20,23H,9,12-18,21H2,2-4H3,(H2,30,31,32,33)/p+2/fC29H40N6O2/h30-31,34-35H/q+2
InChI_3D	1S/C29H38N6O2/c1-5-15-34(2)16-9-14-30-29-32-25-20-27(37-4)26(36-3)19-24(25)28(33-29)31-23-12-17-35(18-13-23)21-22-10-7-6-8-11-22/h1,6-8,10-11,19-20,23H,9,12-18,21H2,2-4H3,(H2,30,31,32,33)/p+2
AuxInfo	1/1/N:1,22,23,24,2,3,4,5,27,6,7,17,18,28,25,29,19,20,8,9,26,11,21,10,12,13,14,15,16,34,33,30,31,35,32,36,37/E:(7,8)(10,11)(12,13)(17,18)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;;;d8;d6s7;d9s10;s8;s9d13;s10;;;;s17;s18;s17s18;;;;s2;s11;;s27;s27;s12d16;d15s16;s19s20s26;s15s21;s16s28;s22s25s29;s13s23;s14s24;s1;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s33;s34;s32;s35;/rC:9.3033,2.1078,0;8.8036,1.2416,0;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;8.6703,-.9905,0;-.8638,-1.5013,0;-1.732,1.0005,0;8.3038,.3754,0;6.3265,-5.1332,0;6.0717,.5087,0;5.2056,1.0084,0;6.9379,.009,0;2.6012,1.5123,0;3.4748,.0023,0;4.8085,-4.2626,0;2.6037,-1.4989,0;4.3394,1.5082,0;7.8041,-.4907,0;-.8653,-.5013,0;-.8675,1.5031,0;9.5531,2.5409,0;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;8.9201,-.5574,0;8.4204,-1.4236,0;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;8.7369,.1256,0;7.8707,.6253,0;6.0778,-5.5669,0;6.5753,-4.6995,0;5.8219,.0756,0;6.3216,.9418,0;5.4554,1.4415,0;4.9557,.5754,0;7.1878,.4421,0;6.6881,-.4241,0;2.1707,-1.7489,0;4.3392,2.0082,0;4.637,-4.7322,0;7.5542,-.9238,0;
Duplicates	CHEMBL5198334_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198334_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198334_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198334_p7.sdf