CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106719_p0_t1 (7118)

Formula C₄₄H₅₉N₁₀O₄

MW 792.02

InChIKey NQTVWAHLRKYJFN-VIODURFUNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 117

Number_Heavy_Atoms 58

Number_Rings 6

Number_Bonds 122

Rotat_Bonds 21

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 14

HB_Donor 9

HB_Acceptor 4

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 3.51

logP 0.3229

PSA 164.54

MR 239.68

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 451.85142

PM7_Total_Energy_ev -9221.29722

PM7_Electronic_Energy_ev -115577.47936

PM7_Dipole_Debye 28.56739

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.442

PM7_LUMO_Energy_ev -6.756

PM7_COSMO_Area_square_ang 799.82

PM7_COSMO_Volue_cubic_ang 1007.74

PM7_Electron_Affinity_ev 6.756

PM7_Ionization_Energy_ev 13.442

PM7_Energy_Gap_ev 6.686

PM7_Global_Hardness_ev 3.343

PM7_Global_Softness_ev 0.2991325157044571

PM7_Chemical_Potential_ev -10.099

PM7_Electronigativity_ev 10.099

PM7_Back_Donation_Energy_ev -0.83575

PM7_Electrophilicity_ev 15.254232874663476

OPENEYE_Name (~{S})-2-[[1-[2-(dimethylammonio)ethylamino]-9-oxo-10~{H}-acridine-3-carbonyl]amino]ethyl-[2-[2-[[1-[2-(dimethylammonio)ethylamino]-9-oxo-10~{H}-acridine-4-carbonyl]amino]ethyl-methyl-amino]ethyl]-methyl-ammonium

SMILES c1ccc2c(c1)c(=O)c3c([nH]2)cc(cc3NCC[NH+](C)C)C(=O)NCC[NH+](C)CCN(C)CCNC(=O)c4ccc(c5c4[nH]c6ccccc6c5=O)NCC[NH+](C)C

Canonical_SMILES CN(CC[N@H+](CCNC(=O)c1cc(NCC[NH+](C)C)c2c(c1)[nH]c1c(c2=O)cccc1)C)CCNC(=O)c1ccc(c2c1[nH]c1ccccc1c2=O)NCC[NH+](C)C

InChI 1/C44H56N10O4/c1-51(2)21-17-45-35-16-15-32(40-39(35)42(56)31-12-8-10-14-34(31)50-40)44(58)48-20-24-54(6)26-25-53(5)23-19-47-43(57)29-27-36(46-18-22-52(3)4)38-37(28-29)49-33-13-9-7-11-30(33)41(38)55/h7-16,27-28,45-46H,17-26H2,1-6H3,(H,47,57)(H,48,58)(H,49,55)(H,50,56)/p+3/fC44H59N10O4/h47-53H/q+3

InChI_3D 1S/C44H56N10O4/c1-51(2)21-17-45-35-16-15-32(40-39(35)42(56)31-12-8-10-14-34(31)50-40)44(58)48-20-24-54(6)26-25-53(5)23-19-47-43(57)29-27-36(46-18-22-52(3)4)38-37(28-29)49-33-13-9-7-11-30(33)41(38)55/h7-16,27-28,45-46H,17-26H2,1-6H3,(H,47,57)(H,48,58)(H,49,55)(H,50,56)/p+3

AuxInfo 1/1/N:30,31,32,33,34,29,1,2,3,4,5,6,8,9,7,10,37,38,39,35,41,42,43,36,44,40,12,11,18,13,14,17,19,20,23,24,21,15,16,22,25,26,28,27,47,48,50,49,45,46,52,53,54,51,55,56,58,57/E:(1,2)(3,4)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+N+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;;;d5;d6;;;s7;d11s12;d8s13;d9s14;s11d15;s16d17;s10d16;d12s15;s13s15;s14s16;s17;s18;;;;;;;;s35;;;;;s37;s38;s39;s40;s19s21;s20s22;s23s37;s24s38;s27s35;s28s39;s29s36s40;s30s31s41;s32s33s42;s34s43s44;d25;d26;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s48;s49;s50;s52;s53;s54;/rC:;17.3444,-10.0202,0;0,-1.0057,0;17.3444,-9.0145,0;.8679,.5079,0;16.4765,-10.5281,0;12.1286,-9.0149,0;.8679,-1.5033,0;16.4765,-8.5169,0;12.129,-10.023,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;15.6086,-10.0202,0;3.4735,.0022,0;13.8709,-10.0224,0;13.0022,-8.5134,0;5.2158,-1.0053,0;1.7371,-1.0057,0;15.6073,-9.0145,0;3.4738,-1.0059,0;13.8706,-9.0143,0;13.0029,-10.5296,0;4.3415,.5094,0;2.6012,.5067,0;14.7432,-10.5269,0;13.0033,-7.5134,0;6.0813,-1.5062,0;13.0074,-3.5134,0;9.9077,-12.1689,0;9.544,-13.5356,0;6.4338,3.8791,0;7.8004,3.5154,0;9.0435,-3.3753,0;12.1388,-6.0125,0;12.1399,-5.0125,0;12.1395,-12.0311,0;5.2049,2.0109,0;7.8134,-1.508,0;11.2754,-3.5116,0;11.2743,-12.5326,0;6.0701,2.5124,0;8.6789,-2.0089,0;10.4099,-3.0107,0;2.6038,-1.5046,0;14.7407,-8.5156,0;13.0047,-11.5296,0;4.3398,1.5094,0;12.1378,-7.0125,0;6.9479,-1.0071,0;12.1409,-4.0125,0;10.4092,-13.0341,0;6.9352,3.0139,0;9.5444,-2.5098,0;2.5985,1.5067,0;14.7459,-11.5269,0;13.8698,-7.0143,0;6.0803,-2.5062,0;-.4337,.2487,0;17.7782,-10.2689,0;-.4326,-1.2564,0;17.7771,-8.7638,0;.8679,1.0079,0;16.4765,-11.0281,0;11.6959,-8.7644,0;.8677,-2.0033,0;16.4767,-8.0169,0;11.6959,-10.2727,0;4.3417,-2.0068,0;5.6486,.2525,0;13.257,-3.9467,0;12.7579,-3.0801,0;13.4407,-3.2638,0;10.3403,-11.9181,0;9.4751,-12.4196,0;9.6569,-11.7363,0;9.2933,-13.103,0;9.7948,-13.9681,0;9.1114,-13.7863,0;6.0012,3.6283,0;6.8663,4.1298,0;6.183,4.3116,0;7.5497,3.948,0;8.0512,3.0828,0;8.233,3.7661,0;9.4762,-3.6257,0;8.6107,-3.1248,0;8.793,-3.808,0;12.6388,-6.013,0;11.6388,-6.012,0;11.6399,-5.012,0;12.6399,-5.013,0;12.3902,-12.4637,0;11.8888,-11.5985,0;5.4557,1.5783,0;4.9542,2.4435,0;7.5629,-1.9407,0;8.0638,-1.0752,0;11.5258,-3.0788,0;11.0249,-3.9443,0;11.0236,-12.1,0;11.5251,-12.9651,0;5.8193,2.945,0;6.3208,2.0798,0;8.9293,-1.5761,0;8.4284,-2.4416,0;10.1594,-3.4434,0;10.6603,-2.5779,0;2.6033,-2.0046,0;14.7411,-8.0156,0;13.4381,-11.7788,0;3.9063,1.7586,0;11.7045,-7.262,0;6.9484,-.5071,0;10.6599,-13.4666,0;7.186,2.5813,0;9.7948,-2.077,0;

Duplicates CHEMBL106719_p0_t1;CHEMBL106719_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106719_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106719_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106719_p0_t1.sdf

Formula	C₄₄H₅₉N₁₀O₄
MW	792.02
InChIKey	NQTVWAHLRKYJFN-VIODURFUNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	117
Number_Heavy_Atoms	58
Number_Rings	6
Number_Bonds	122
Rotat_Bonds	21
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	14
HB_Donor	9
HB_Acceptor	4
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	3.51
logP	0.3229
PSA	164.54
MR	239.68
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	451.85142
PM7_Total_Energy_ev	-9221.29722
PM7_Electronic_Energy_ev	-115577.47936
PM7_Dipole_Debye	28.56739
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.442
PM7_LUMO_Energy_ev	-6.756
PM7_COSMO_Area_square_ang	799.82
PM7_COSMO_Volue_cubic_ang	1007.74
PM7_Electron_Affinity_ev	6.756
PM7_Ionization_Energy_ev	13.442
PM7_Energy_Gap_ev	6.686
PM7_Global_Hardness_ev	3.343
PM7_Global_Softness_ev	0.2991325157044571
PM7_Chemical_Potential_ev	-10.099
PM7_Electronigativity_ev	10.099
PM7_Back_Donation_Energy_ev	-0.83575
PM7_Electrophilicity_ev	15.254232874663476
OPENEYE_Name	(~{S})-2-[[1-[2-(dimethylammonio)ethylamino]-9-oxo-10~{H}-acridine-3-carbonyl]amino]ethyl-[2-[2-[[1-[2-(dimethylammonio)ethylamino]-9-oxo-10~{H}-acridine-4-carbonyl]amino]ethyl-methyl-amino]ethyl]-methyl-ammonium
SMILES	c1ccc2c(c1)c(=O)c3c([nH]2)cc(cc3NCC[NH+](C)C)C(=O)NCC[NH+](C)CCN(C)CCNC(=O)c4ccc(c5c4[nH]c6ccccc6c5=O)NCC[NH+](C)C
Canonical_SMILES	CN(CC[N@H+](CCNC(=O)c1cc(NCC[NH+](C)C)c2c(c1)[nH]c1c(c2=O)cccc1)C)CCNC(=O)c1ccc(c2c1[nH]c1ccccc1c2=O)NCC[NH+](C)C
InChI	1/C44H56N10O4/c1-51(2)21-17-45-35-16-15-32(40-39(35)42(56)31-12-8-10-14-34(31)50-40)44(58)48-20-24-54(6)26-25-53(5)23-19-47-43(57)29-27-36(46-18-22-52(3)4)38-37(28-29)49-33-13-9-7-11-30(33)41(38)55/h7-16,27-28,45-46H,17-26H2,1-6H3,(H,47,57)(H,48,58)(H,49,55)(H,50,56)/p+3/fC44H59N10O4/h47-53H/q+3
InChI_3D	1S/C44H56N10O4/c1-51(2)21-17-45-35-16-15-32(40-39(35)42(56)31-12-8-10-14-34(31)50-40)44(58)48-20-24-54(6)26-25-53(5)23-19-47-43(57)29-27-36(46-18-22-52(3)4)38-37(28-29)49-33-13-9-7-11-30(33)41(38)55/h7-16,27-28,45-46H,17-26H2,1-6H3,(H,47,57)(H,48,58)(H,49,55)(H,50,56)/p+3
AuxInfo	1/1/N:30,31,32,33,34,29,1,2,3,4,5,6,8,9,7,10,37,38,39,35,41,42,43,36,44,40,12,11,18,13,14,17,19,20,23,24,21,15,16,22,25,26,28,27,47,48,50,49,45,46,52,53,54,51,55,56,58,57/E:(1,2)(3,4)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+N+N+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;d7;;;d5;d6;;;s7;d11s12;d8s13;d9s14;s11d15;s16d17;s10d16;d12s15;s13s15;s14s16;s17;s18;;;;;;;;s35;;;;;s37;s38;s39;s40;s19s21;s20s22;s23s37;s24s38;s27s35;s28s39;s29s36s40;s30s31s41;s32s33s42;s34s43s44;d25;d26;d27;d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s46;s47;s48;s49;s50;s52;s53;s54;/rC:;17.3444,-10.0202,0;0,-1.0057,0;17.3444,-9.0145,0;.8679,.5079,0;16.4765,-10.5281,0;12.1286,-9.0149,0;.8679,-1.5033,0;16.4765,-8.5169,0;12.129,-10.023,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;15.6086,-10.0202,0;3.4735,.0022,0;13.8709,-10.0224,0;13.0022,-8.5134,0;5.2158,-1.0053,0;1.7371,-1.0057,0;15.6073,-9.0145,0;3.4738,-1.0059,0;13.8706,-9.0143,0;13.0029,-10.5296,0;4.3415,.5094,0;2.6012,.5067,0;14.7432,-10.5269,0;13.0033,-7.5134,0;6.0813,-1.5062,0;13.0074,-3.5134,0;9.9077,-12.1689,0;9.544,-13.5356,0;6.4338,3.8791,0;7.8004,3.5154,0;9.0435,-3.3753,0;12.1388,-6.0125,0;12.1399,-5.0125,0;12.1395,-12.0311,0;5.2049,2.0109,0;7.8134,-1.508,0;11.2754,-3.5116,0;11.2743,-12.5326,0;6.0701,2.5124,0;8.6789,-2.0089,0;10.4099,-3.0107,0;2.6038,-1.5046,0;14.7407,-8.5156,0;13.0047,-11.5296,0;4.3398,1.5094,0;12.1378,-7.0125,0;6.9479,-1.0071,0;12.1409,-4.0125,0;10.4092,-13.0341,0;6.9352,3.0139,0;9.5444,-2.5098,0;2.5985,1.5067,0;14.7459,-11.5269,0;13.8698,-7.0143,0;6.0803,-2.5062,0;-.4337,.2487,0;17.7782,-10.2689,0;-.4326,-1.2564,0;17.7771,-8.7638,0;.8679,1.0079,0;16.4765,-11.0281,0;11.6959,-8.7644,0;.8677,-2.0033,0;16.4767,-8.0169,0;11.6959,-10.2727,0;4.3417,-2.0068,0;5.6486,.2525,0;13.257,-3.9467,0;12.7579,-3.0801,0;13.4407,-3.2638,0;10.3403,-11.9181,0;9.4751,-12.4196,0;9.6569,-11.7363,0;9.2933,-13.103,0;9.7948,-13.9681,0;9.1114,-13.7863,0;6.0012,3.6283,0;6.8663,4.1298,0;6.183,4.3116,0;7.5497,3.948,0;8.0512,3.0828,0;8.233,3.7661,0;9.4762,-3.6257,0;8.6107,-3.1248,0;8.793,-3.808,0;12.6388,-6.013,0;11.6388,-6.012,0;11.6399,-5.012,0;12.6399,-5.013,0;12.3902,-12.4637,0;11.8888,-11.5985,0;5.4557,1.5783,0;4.9542,2.4435,0;7.5629,-1.9407,0;8.0638,-1.0752,0;11.5258,-3.0788,0;11.0249,-3.9443,0;11.0236,-12.1,0;11.5251,-12.9651,0;5.8193,2.945,0;6.3208,2.0798,0;8.9293,-1.5761,0;8.4284,-2.4416,0;10.1594,-3.4434,0;10.6603,-2.5779,0;2.6033,-2.0046,0;14.7411,-8.0156,0;13.4381,-11.7788,0;3.9063,1.7586,0;11.7045,-7.262,0;6.9484,-.5071,0;10.6599,-13.4666,0;7.186,2.5813,0;9.7948,-2.077,0;
Duplicates	CHEMBL106719_p0_t1;CHEMBL106719_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106719_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106719_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106719_p0_t1.sdf