CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106719_p7_t0 (7119)

Formula C₄₄H₅₉N₁₀O₄

MW 792.02

InChIKey NQTVWAHLRKYJFN-GXFCDWKZNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 117

Number_Heavy_Atoms 58

Number_Rings 6

Number_Bonds 122

Rotat_Bonds 23

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 14

HB_Donor 9

HB_Acceptor 6

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 3.48

logP 1.1475

PSA 165.06

MR 238.075

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 504.62883

PM7_Total_Energy_ev -9219.3655

PM7_Electronic_Energy_ev -104831.66495

PM7_Dipole_Debye 15.1616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.527

PM7_LUMO_Energy_ev -6.383

PM7_COSMO_Area_square_ang 838.49

PM7_COSMO_Volue_cubic_ang 977.52

PM7_Electron_Affinity_ev 6.383

PM7_Ionization_Energy_ev 12.527

PM7_Energy_Gap_ev 6.144

PM7_Global_Hardness_ev 3.072

PM7_Global_Softness_ev 0.3255208333333333

PM7_Chemical_Potential_ev -9.455

PM7_Electronigativity_ev 9.455

PM7_Back_Donation_Energy_ev -0.768

PM7_Electrophilicity_ev 14.550297037760417

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

SMILES c1ccc2c(c1)c(c3c(n2)cc(cc3NCC[NH+](C)C)C(=O)NCC[NH+](C)CCN(C)CCNC(=O)c4ccc(c5c4nc6ccccc6c5O)NCC[NH+](C)C)O

Canonical_SMILES CN(CC[N@H+](CCNC(=O)c1cc(NCC[NH+](C)C)c2c(c1)nc1c(c2O)cccc1)C)CCNC(=O)c1ccc(c2c1nc1ccccc1c2O)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/h47-48,51-53,55-56H/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:29,30,31,32,34,33,1,2,3,4,5,6,8,9,7,10,35,36,38,37,39,40,42,41,44,43,12,11,18,13,14,17,19,20,23,24,21,15,16,22,25,26,28,27,47,48,50,49,45,46,51,52,54,53,57,58,56,55/E:(1,2)(3,4)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+NN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;s7;;;d5;d6;;;d7;d11s12;d8s13;d9s14;s11s15;s16s17;d10s16;d12s15;s13d15;s14d16;s17;s18;;;;;;;;;;;s35;s36;s37;s38;;s43;s19d21;s20d22;s23s35;s24s36;s27s37;s28s38;s29s30s39;s31s32s40;s33s41s43;s34s42s44;d27;d28;s25;s26;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;s47;s48;s49;s50;s57;s58;s51;s52;s54;/rC:;15.6124,-10.0184,0;0,-1.0057,0;15.6124,-9.0127,0;.8679,.5079,0;14.7445,-10.5263,0;10.3966,-9.0131,0;.8679,-1.5033,0;14.7445,-8.5151,0;10.397,-10.0212,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;13.8766,-10.0184,0;3.4735,.0022,0;12.1389,-10.0206,0;11.2702,-8.5116,0;5.2158,-1.0053,0;1.7371,-1.0057,0;13.8753,-9.0127,0;3.4738,-1.0059,0;12.1386,-9.0125,0;11.2709,-10.5278,0;4.3415,.5094,0;2.6012,.5067,0;13.0112,-10.5251,0;11.2712,-7.5116,0;6.0813,-1.5062,0;8.1756,-12.1671,0;7.812,-13.5338,0;6.4338,3.8791,0;7.8004,3.5154,0;13.0074,-3.5134,0;9.0435,-3.3753,0;10.4075,-12.0293,0;5.2049,2.0109,0;12.1388,-6.0125,0;7.8134,-1.508,0;9.5423,-12.5308,0;6.0701,2.5124,0;12.1399,-5.0125,0;8.6789,-2.0089,0;11.2754,-3.5116,0;10.4099,-3.0107,0;2.6038,-1.5046,0;13.0086,-8.5138,0;11.2726,-11.5278,0;4.3398,1.5094,0;12.1378,-7.0125,0;6.9479,-1.0071,0;8.6771,-13.0323,0;6.9352,3.0139,0;12.1409,-4.0125,0;9.5444,-2.5098,0;10.4057,-7.0107,0;6.0803,-2.5062,0;2.5985,1.5067,0;13.0139,-11.5251,0;-.4337,.2487,0;16.0461,-10.2671,0;-.4326,-1.2564,0;16.045,-8.7621,0;.8679,1.0079,0;14.7445,-11.0263,0;9.9638,-8.7626,0;.8677,-2.0033,0;14.7447,-8.0151,0;9.9638,-10.2709,0;4.3417,-2.0068,0;5.6486,.2525,0;8.6082,-11.9164,0;7.7431,-12.4178,0;7.9249,-11.7345,0;7.5612,-13.1012,0;8.0627,-13.9663,0;7.3794,-13.7845,0;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;13.257,-3.9467,0;12.7579,-3.0801,0;13.4407,-3.2638,0;9.4762,-3.6257,0;8.6107,-3.1248,0;8.793,-3.808,0;10.1567,-11.5967,0;10.6582,-12.4619,0;5.4557,1.5783,0;4.9542,2.4435,0;11.6388,-6.012,0;12.6388,-6.013,0;7.5629,-1.9407,0;8.0638,-1.0752,0;9.2915,-12.0982,0;9.793,-12.9633,0;5.8193,2.945,0;6.3208,2.0798,0;11.6399,-5.012,0;12.6399,-5.013,0;8.9293,-1.5761,0;8.4284,-2.4416,0;11.5258,-3.0788,0;11.0249,-3.9443,0;10.1594,-3.4434,0;10.6603,-2.5779,0;11.7061,-11.777,0;3.9063,1.7586,0;12.5705,-7.2629,0;6.9484,-.5071,0;2.1648,1.7555,0;13.4475,-11.7739,0;8.9279,-13.4648,0;7.186,2.5813,0;9.7948,-2.077,0;

Duplicates CHEMBL106719_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106719_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106719_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106719_p7_t0.sdf

Formula	C₄₄H₅₉N₁₀O₄
MW	792.02
InChIKey	NQTVWAHLRKYJFN-GXFCDWKZNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	117
Number_Heavy_Atoms	58
Number_Rings	6
Number_Bonds	122
Rotat_Bonds	23
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	14
HB_Donor	9
HB_Acceptor	6
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	3.48
logP	1.1475
PSA	165.06
MR	238.075
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	504.62883
PM7_Total_Energy_ev	-9219.3655
PM7_Electronic_Energy_ev	-104831.66495
PM7_Dipole_Debye	15.1616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.527
PM7_LUMO_Energy_ev	-6.383
PM7_COSMO_Area_square_ang	838.49
PM7_COSMO_Volue_cubic_ang	977.52
PM7_Electron_Affinity_ev	6.383
PM7_Ionization_Energy_ev	12.527
PM7_Energy_Gap_ev	6.144
PM7_Global_Hardness_ev	3.072
PM7_Global_Softness_ev	0.3255208333333333
PM7_Chemical_Potential_ev	-9.455
PM7_Electronigativity_ev	9.455
PM7_Back_Donation_Energy_ev	-0.768
PM7_Electrophilicity_ev	14.550297037760417
OPENEYE_Name	(~{S})-2-[[1-[2-(dimethylammonio)ethylamino]-9-hydroxy-acridine-3-carbonyl]amino]ethyl-[2-[2-[[1-[2-(dimethylammonio)ethylamino]-9-hydroxy-acridine-4-carbonyl]amino]ethyl-methyl-amino]ethyl]-methyl-ammonium
SMILES	c1ccc2c(c1)c(c3c(n2)cc(cc3NCC[NH+](C)C)C(=O)NCC[NH+](C)CCN(C)CCNC(=O)c4ccc(c5c4nc6ccccc6c5O)NCC[NH+](C)C)O
Canonical_SMILES	CN(CC[N@H+](CCNC(=O)c1cc(NCC[NH+](C)C)c2c(c1)nc1c(c2O)cccc1)C)CCNC(=O)c1ccc(c2c1nc1ccccc1c2O)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/h47-48,51-53,55-56H/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:29,30,31,32,34,33,1,2,3,4,5,6,8,9,7,10,35,36,38,37,39,40,42,41,44,43,12,11,18,13,14,17,19,20,23,24,21,15,16,22,25,26,28,27,47,48,50,49,45,46,51,52,54,53,57,58,56,55/E:(1,2)(3,4)/F:m/E:m/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+NN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;s7;;;d5;d6;;;d7;d11s12;d8s13;d9s14;s11s15;s16s17;d10s16;d12s15;s13d15;s14d16;s17;s18;;;;;;;;;;;s35;s36;s37;s38;;s43;s19d21;s20d22;s23s35;s24s36;s27s37;s28s38;s29s30s39;s31s32s40;s33s41s43;s34s42s44;d27;d28;s25;s26;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;s47;s48;s49;s50;s57;s58;s51;s52;s54;/rC:;15.6124,-10.0184,0;0,-1.0057,0;15.6124,-9.0127,0;.8679,.5079,0;14.7445,-10.5263,0;10.3966,-9.0131,0;.8679,-1.5033,0;14.7445,-8.5151,0;10.397,-10.0212,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;13.8766,-10.0184,0;3.4735,.0022,0;12.1389,-10.0206,0;11.2702,-8.5116,0;5.2158,-1.0053,0;1.7371,-1.0057,0;13.8753,-9.0127,0;3.4738,-1.0059,0;12.1386,-9.0125,0;11.2709,-10.5278,0;4.3415,.5094,0;2.6012,.5067,0;13.0112,-10.5251,0;11.2712,-7.5116,0;6.0813,-1.5062,0;8.1756,-12.1671,0;7.812,-13.5338,0;6.4338,3.8791,0;7.8004,3.5154,0;13.0074,-3.5134,0;9.0435,-3.3753,0;10.4075,-12.0293,0;5.2049,2.0109,0;12.1388,-6.0125,0;7.8134,-1.508,0;9.5423,-12.5308,0;6.0701,2.5124,0;12.1399,-5.0125,0;8.6789,-2.0089,0;11.2754,-3.5116,0;10.4099,-3.0107,0;2.6038,-1.5046,0;13.0086,-8.5138,0;11.2726,-11.5278,0;4.3398,1.5094,0;12.1378,-7.0125,0;6.9479,-1.0071,0;8.6771,-13.0323,0;6.9352,3.0139,0;12.1409,-4.0125,0;9.5444,-2.5098,0;10.4057,-7.0107,0;6.0803,-2.5062,0;2.5985,1.5067,0;13.0139,-11.5251,0;-.4337,.2487,0;16.0461,-10.2671,0;-.4326,-1.2564,0;16.045,-8.7621,0;.8679,1.0079,0;14.7445,-11.0263,0;9.9638,-8.7626,0;.8677,-2.0033,0;14.7447,-8.0151,0;9.9638,-10.2709,0;4.3417,-2.0068,0;5.6486,.2525,0;8.6082,-11.9164,0;7.7431,-12.4178,0;7.9249,-11.7345,0;7.5612,-13.1012,0;8.0627,-13.9663,0;7.3794,-13.7845,0;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;13.257,-3.9467,0;12.7579,-3.0801,0;13.4407,-3.2638,0;9.4762,-3.6257,0;8.6107,-3.1248,0;8.793,-3.808,0;10.1567,-11.5967,0;10.6582,-12.4619,0;5.4557,1.5783,0;4.9542,2.4435,0;11.6388,-6.012,0;12.6388,-6.013,0;7.5629,-1.9407,0;8.0638,-1.0752,0;9.2915,-12.0982,0;9.793,-12.9633,0;5.8193,2.945,0;6.3208,2.0798,0;11.6399,-5.012,0;12.6399,-5.013,0;8.9293,-1.5761,0;8.4284,-2.4416,0;11.5258,-3.0788,0;11.0249,-3.9443,0;10.1594,-3.4434,0;10.6603,-2.5779,0;11.7061,-11.777,0;3.9063,1.7586,0;12.5705,-7.2629,0;6.9484,-.5071,0;2.1648,1.7555,0;13.4475,-11.7739,0;8.9279,-13.4648,0;7.186,2.5813,0;9.7948,-2.077,0;
Duplicates	CHEMBL106719_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106719_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106719_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106719_p7_t0.sdf