CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197685_p7 (2540585)

Formula C₂₈H₄₂N₆O₂

MW 494.68

InChIKey JSUWXKUJTDDLQP-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 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 4.15

logP 3.0106

PSA 77.18

MR 153.504

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 327.42868

PM7_Total_Energy_ev -5698.25102

PM7_Electronic_Energy_ev -55214.5668

PM7_Dipole_Debye 27.38283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.009

PM7_LUMO_Energy_ev -5.656

PM7_COSMO_Area_square_ang 556.25

PM7_COSMO_Volue_cubic_ang 637.61

PM7_Electron_Affinity_ev 5.656

PM7_Ionization_Energy_ev 12.009

PM7_Energy_Gap_ev 6.353

PM7_Global_Hardness_ev 3.1765

PM7_Global_Softness_ev 0.31481189988981584

PM7_Chemical_Potential_ev -8.8325

PM7_Electronigativity_ev 8.8325

PM7_Back_Donation_Energy_ev -0.794125

PM7_Electrophilicity_ev 12.279719227136786

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

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

Canonical_SMILES COc1cc2c(N[C@@H]3CC[N@H+](CC3)CCc3ccccc3)nc(nc2cc1OC)NCCC[NH+](C)C

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

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

AuxInfo 1/1/N:20,21,22,23,1,2,3,25,4,5,24,15,16,27,28,26,17,18,6,7,9,19,8,10,11,12,13,14,33,32,29,30,34,31,35,36/E:(1,2)(6,7)(9,10)(12,13)(17,18)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;;;;s15;s16;s15s16;;;;;s9;;s24;s25;s25;s10d14;d13s14;s17s18s26;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:9.8054,-7.1285,0;8.9422,-7.6335,0;9.8054,-6.1285,0;8.0702,-7.1334,0;8.9334,-5.6283,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;8.0614,-6.1283,0;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;7.3044,-1.3569,0;8.6703,-.9905,0;-.8638,-1.5013,0;-1.732,1.0005,0;7.194,-5.6307,0;6.0717,.5087,0;6.3265,-5.1332,0;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;10.2391,-7.3772,0;8.9443,-8.1335,0;10.2381,-5.8778,0;7.6387,-7.3859,0;8.9335,-5.1283,0;.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;6.8713,-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;6.9452,-6.0645,0;7.4427,-5.197,0;5.8219,.0756,0;6.3216,.9418,0;6.0778,-5.5669,0;6.5753,-4.6995,0;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 CHEMBL5197685_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197685_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197685_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197685_p7.sdf

Formula	C₂₈H₄₂N₆O₂
MW	494.68
InChIKey	JSUWXKUJTDDLQP-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	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	4.15
logP	3.0106
PSA	77.18
MR	153.504
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	327.42868
PM7_Total_Energy_ev	-5698.25102
PM7_Electronic_Energy_ev	-55214.5668
PM7_Dipole_Debye	27.38283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.009
PM7_LUMO_Energy_ev	-5.656
PM7_COSMO_Area_square_ang	556.25
PM7_COSMO_Volue_cubic_ang	637.61
PM7_Electron_Affinity_ev	5.656
PM7_Ionization_Energy_ev	12.009
PM7_Energy_Gap_ev	6.353
PM7_Global_Hardness_ev	3.1765
PM7_Global_Softness_ev	0.31481189988981584
PM7_Chemical_Potential_ev	-8.8325
PM7_Electronigativity_ev	8.8325
PM7_Back_Donation_Energy_ev	-0.794125
PM7_Electrophilicity_ev	12.279719227136786
OPENEYE_Name	3-[[6,7-dimethoxy-4-[[1-(2-phenylethyl)piperidin-1-ium-4-yl]amino]quinazolin-2-yl]amino]propyl-dimethyl-ammonium
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)Nc3c4cc(c(cc4nc(n3)NCCC[NH+](C)C)OC)OC
Canonical_SMILES	COc1cc2c(N[C@@H]3CC[N@H+](CC3)CCc3ccccc3)nc(nc2cc1OC)NCCC[NH+](C)C
InChI	1/C28H40N6O2/c1-33(2)15-8-14-29-28-31-24-20-26(36-4)25(35-3)19-23(24)27(32-28)30-22-12-17-34(18-13-22)16-11-21-9-6-5-7-10-21/h5-7,9-10,19-20,22H,8,11-18H2,1-4H3,(H2,29,30,31,32)/p+2/fC28H42N6O2/h29-30,33-34H/q+2
InChI_3D	1S/C28H40N6O2/c1-33(2)15-8-14-29-28-31-24-20-26(36-4)25(35-3)19-23(24)27(32-28)30-22-12-17-34(18-13-22)16-11-21-9-6-5-7-10-21/h5-7,9-10,19-20,22H,8,11-18H2,1-4H3,(H2,29,30,31,32)/p+2
AuxInfo	1/1/N:20,21,22,23,1,2,3,25,4,5,24,15,16,27,28,26,17,18,6,7,9,19,8,10,11,12,13,14,33,32,29,30,34,31,35,36/E:(1,2)(6,7)(9,10)(12,13)(17,18)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;d4s5;d7s8;s6;s7d11;s8;;;;s15;s16;s15s16;;;;;s9;;s24;s25;s25;s10d14;d13s14;s17s18s26;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:9.8054,-7.1285,0;8.9422,-7.6335,0;9.8054,-6.1285,0;8.0702,-7.1334,0;8.9334,-5.6283,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;8.0614,-6.1283,0;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;7.3044,-1.3569,0;8.6703,-.9905,0;-.8638,-1.5013,0;-1.732,1.0005,0;7.194,-5.6307,0;6.0717,.5087,0;6.3265,-5.1332,0;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;10.2391,-7.3772,0;8.9443,-8.1335,0;10.2381,-5.8778,0;7.6387,-7.3859,0;8.9335,-5.1283,0;.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;6.8713,-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;6.9452,-6.0645,0;7.4427,-5.197,0;5.8219,.0756,0;6.3216,.9418,0;6.0778,-5.5669,0;6.5753,-4.6995,0;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	CHEMBL5197685_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197685_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197685_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197685_p7.sdf