CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199513_p7 (2542485)

Formula C₂₁H₃₆N₆O₂

MW 404.55

InChIKey SZEBWNUWNIQDCX-KDURNIBMNA-P

Entry_Date 2023-10-01

Net_Charge 2

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 9

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 0

XLogP3 0

XLogP 2.37

logP 1.3977

PSA 77.18

MR 124.21

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 306.41735

PM7_Total_Energy_ev -4757.58939

PM7_Electronic_Energy_ev -42978.53111

PM7_Dipole_Debye 26.87175

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.022

PM7_LUMO_Energy_ev -5.622

PM7_COSMO_Area_square_ang 458.1

PM7_COSMO_Volue_cubic_ang 516.57

PM7_Electron_Affinity_ev 5.622

PM7_Ionization_Energy_ev 12.022

PM7_Energy_Gap_ev 6.4

PM7_Global_Hardness_ev 3.2

PM7_Global_Softness_ev 0.3125

PM7_Chemical_Potential_ev -8.822

PM7_Electronigativity_ev 8.822

PM7_Back_Donation_Energy_ev -0.8

PM7_Electrophilicity_ev 12.160575625

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

SMILES c1c2c(cc(c1OC)OC)nc(nc2NC3CC[NH+](CC3)C)NCCC[NH+](C)C

Canonical_SMILES COc1cc2nc(NCCC[NH+](C)C)nc(c2cc1OC)N[C@@H]1CC[N@H+](CC1)C

InChI 1/C21H34N6O2/c1-26(2)10-6-9-22-21-24-17-14-19(29-5)18(28-4)13-16(17)20(25-21)23-15-7-11-27(3)12-8-15/h13-15H,6-12H2,1-5H3,(H2,22,23,24,25)/p+2/fC21H36N6O2/h22-23,26-27H/q+2

InChI_3D 1S/C21H34N6O2/c1-26(2)10-6-9-22-21-24-17-14-19(29-5)18(28-4)13-16(17)20(25-21)23-15-7-11-27(3)12-8-15/h13-15H,6-12H2,1-5H3,(H2,22,23,24,25)/p+2

AuxInfo 1/1/N:15,16,14,17,18,19,9,10,20,21,11,12,1,2,13,3,4,5,6,7,8,26,25,22,23,27,24,28,29/E:(1,2)(7,8)(11,12)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCNNN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;s9;s10;s9s10;;;;;;;s19;s19;s4d8;d7s8;s11s12s14;s7s13;s8s20;s15s16s21;s5s17;s6s18;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;s24;s27;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;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;6.3265,-5.1332,0;7.3044,-1.3569,0;8.6703,-.9905,0;-.8638,-1.5013,0;-1.732,1.0005,0;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;.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;6.5753,-4.6995,0;6.0778,-5.5669,0;6.7603,-5.382,0;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;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;2.1707,-1.7489,0;4.3392,2.0082,0;4.637,-4.7322,0;8.054,-.0577,0;

Duplicates CHEMBL5199513_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199513_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199513_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199513_p7.sdf

Formula	C₂₁H₃₆N₆O₂
MW	404.55
InChIKey	SZEBWNUWNIQDCX-KDURNIBMNA-P
Entry_Date	2023-10-01
Net_Charge	2
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	9
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	0
XLogP3	0
XLogP	2.37
logP	1.3977
PSA	77.18
MR	124.21
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	306.41735
PM7_Total_Energy_ev	-4757.58939
PM7_Electronic_Energy_ev	-42978.53111
PM7_Dipole_Debye	26.87175
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.022
PM7_LUMO_Energy_ev	-5.622
PM7_COSMO_Area_square_ang	458.1
PM7_COSMO_Volue_cubic_ang	516.57
PM7_Electron_Affinity_ev	5.622
PM7_Ionization_Energy_ev	12.022
PM7_Energy_Gap_ev	6.4
PM7_Global_Hardness_ev	3.2
PM7_Global_Softness_ev	0.3125
PM7_Chemical_Potential_ev	-8.822
PM7_Electronigativity_ev	8.822
PM7_Back_Donation_Energy_ev	-0.8
PM7_Electrophilicity_ev	12.160575625
OPENEYE_Name	3-[[6,7-dimethoxy-4-[(1-methylpiperidin-1-ium-4-yl)amino]quinazolin-2-yl]amino]propyl-dimethyl-ammonium
SMILES	c1c2c(cc(c1OC)OC)nc(nc2NC3CC[NH+](CC3)C)NCCC[NH+](C)C
Canonical_SMILES	COc1cc2nc(NCCC[NH+](C)C)nc(c2cc1OC)N[C@@H]1CC[N@H+](CC1)C
InChI	1/C21H34N6O2/c1-26(2)10-6-9-22-21-24-17-14-19(29-5)18(28-4)13-16(17)20(25-21)23-15-7-11-27(3)12-8-15/h13-15H,6-12H2,1-5H3,(H2,22,23,24,25)/p+2/fC21H36N6O2/h22-23,26-27H/q+2
InChI_3D	1S/C21H34N6O2/c1-26(2)10-6-9-22-21-24-17-14-19(29-5)18(28-4)13-16(17)20(25-21)23-15-7-11-27(3)12-8-15/h13-15H,6-12H2,1-5H3,(H2,22,23,24,25)/p+2
AuxInfo	1/1/N:15,16,14,17,18,19,9,10,20,21,11,12,1,2,13,3,4,5,6,7,8,26,25,22,23,27,24,28,29/E:(1,2)(7,8)(11,12)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCNNN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;s9;s10;s9s10;;;;;;;s19;s19;s4d8;d7s8;s11s12s14;s7s13;s8s20;s15s16s21;s5s17;s6s18;s1;s2;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s26;s24;s27;/rC:.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;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;6.3265,-5.1332,0;7.3044,-1.3569,0;8.6703,-.9905,0;-.8638,-1.5013,0;-1.732,1.0005,0;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;.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;6.5753,-4.6995,0;6.0778,-5.5669,0;6.7603,-5.382,0;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;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;2.1707,-1.7489,0;4.3392,2.0082,0;4.637,-4.7322,0;8.054,-.0577,0;
Duplicates	CHEMBL5199513_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199513_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199513_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199513_p7.sdf