CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106719_p0_t0 (7117)

Formula C₄₄H₅₆N₁₀O₄

MW 788.99

InChIKey NQTVWAHLRKYJFN-PZSIMPRCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 58

Number_Rings 6

Number_Bonds 119

Rotat_Bonds 23

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 14

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 14

Lipinski_Violations 3

XLogP3 0

XLogP 3.48

logP 5.3988

PSA 161.46

MR 234.302

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.87581

PM7_Total_Energy_ev -9201.47252

PM7_Electronic_Energy_ev -126850.98342

PM7_Dipole_Debye 13.19187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.039

PM7_LUMO_Energy_ev -1.729

PM7_COSMO_Area_square_ang 680.1

PM7_COSMO_Volue_cubic_ang 998.84

PM7_Electron_Affinity_ev 1.729

PM7_Ionization_Energy_ev 8.039

PM7_Energy_Gap_ev 6.31

PM7_Global_Hardness_ev 3.155

PM7_Global_Softness_ev 0.31695721077654515

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -0.78875

PM7_Electrophilicity_ev 3.780262440570523

OPENEYE_Name 1-[2-(dimethylamino)ethylamino]-~{N}-[2-[2-[2-[[1-[2-(dimethylamino)ethylamino]-9-hydroxy-acridine-4-carbonyl]amino]ethyl-methyl-amino]ethyl-methyl-amino]ethyl]-9-hydroxy-acridine-3-carboxamide

SMILES c1ccc2c(c1)c(c3c(n2)cc(cc3NCCN(C)C)C(=O)NCCN(C)CCN(C)CCNC(=O)c4ccc(c5c4nc6ccccc6c5O)NCCN(C)C)O

Canonical_SMILES CN(CCN(CCNC(=O)c1cc(NCCN(C)C)c2c(c1)nc1c(c2O)cccc1)C)CCNC(=O)c1ccc(c2c1nc1ccccc1c2O)NCCN(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)/f/h47-48,55-56H

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)

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:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;19.9542,1.2317,0;0,-1.0057,0;19.9521,.226,0;.8679,.5079,0;19.0873,1.7414,0;14.7363,.2372,0;.8679,-1.5033,0;19.0832,-.2698,0;14.7388,1.2453,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;18.2184,1.2353,0;3.4735,.0022,0;16.4807,1.2411,0;15.6089,-.2661,0;5.2158,-1.0053,0;1.7371,-1.0057,0;18.215,.2296,0;3.4738,-1.0059,0;16.4783,.233,0;15.6137,1.7501,0;4.3415,.5094,0;2.6012,.5067,0;17.354,1.7438,0;15.6071,-2.0161,0;6.0813,-1.5062,0;12.1573,3.7633,0;13.029,5.26,0;7.8021,2.5154,0;6.9335,4.0139,0;12.145,-.0125,0;9.5433,-3.5098,0;14.7534,3.2534,0;5.2049,2.0109,0;13.875,-2.0143,0;7.8134,-1.508,0;13.8893,3.7567,0;6.0701,2.5124,0;13.0095,-1.5134,0;8.6789,-2.0089,0;11.2775,-1.5116,0;10.4109,-2.0107,0;2.6038,-1.5046,0;17.3473,-.2675,0;15.6175,2.7501,0;4.3398,1.5094,0;14.7405,-2.5152,0;6.9479,-1.0071,0;13.0252,4.26,0;6.9352,3.0139,0;12.144,-1.0125,0;9.5444,-2.5098,0;16.4726,-2.517,0;6.0803,-2.5062,0;2.5985,1.5067,0;17.3588,2.7438,0;-.4337,.2487,0;20.3884,1.4796,0;-.4326,-1.2564,0;20.3842,-.0255,0;.8679,1.0079,0;19.0884,2.2414,0;14.303,-.0123,0;.8677,-2.0033,0;19.0823,-.7698,0;14.3061,1.4959,0;4.3417,-2.0068,0;5.6486,.2525,0;11.9089,4.1972,0;12.4056,3.3293,0;11.7233,3.5149,0;12.529,5.2619,0;13.529,5.2581,0;13.0309,5.76,0;7.5529,2.0819,0;8.0514,2.9488,0;8.2356,2.2661,0;7.4335,4.0148,0;6.4335,4.013,0;6.9327,4.5139,0;11.645,-.012,0;12.1456,.4875,0;12.645,-.013,0;10.0433,-3.5103,0;9.0433,-3.5093,0;9.5428,-4.0098,0;15.0051,3.6855,0;14.5018,2.8213,0;4.9542,2.4435,0;5.4557,1.5783,0;14.1255,-1.5815,0;13.6246,-2.447,0;7.5629,-1.9407,0;8.0638,-1.0752,0;13.6377,3.3246,0;14.141,4.1887,0;6.3208,2.0798,0;5.8193,2.945,0;12.7591,-1.9461,0;13.26,-1.0806,0;8.9293,-1.5761,0;8.4284,-2.4416,0;11.0279,-1.0783,0;11.527,-1.9449,0;10.6605,-2.444,0;10.1614,-1.5774,0;16.0515,2.9985,0;3.9063,1.7586,0;14.74,-3.0152,0;6.9484,-.5071,0;2.1648,1.7555,0;17.793,2.9918,0;

Duplicates CHEMBL106719_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106719_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106719_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106719_p0_t0.sdf

Formula	C₄₄H₅₆N₁₀O₄
MW	788.99
InChIKey	NQTVWAHLRKYJFN-PZSIMPRCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	58
Number_Rings	6
Number_Bonds	119
Rotat_Bonds	23
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	14
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	14
Lipinski_Violations	3
XLogP3	0
XLogP	3.48
logP	5.3988
PSA	161.46
MR	234.302
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.87581
PM7_Total_Energy_ev	-9201.47252
PM7_Electronic_Energy_ev	-126850.98342
PM7_Dipole_Debye	13.19187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.039
PM7_LUMO_Energy_ev	-1.729
PM7_COSMO_Area_square_ang	680.1
PM7_COSMO_Volue_cubic_ang	998.84
PM7_Electron_Affinity_ev	1.729
PM7_Ionization_Energy_ev	8.039
PM7_Energy_Gap_ev	6.31
PM7_Global_Hardness_ev	3.155
PM7_Global_Softness_ev	0.31695721077654515
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-0.78875
PM7_Electrophilicity_ev	3.780262440570523
OPENEYE_Name	1-[2-(dimethylamino)ethylamino]-~{N}-[2-[2-[2-[[1-[2-(dimethylamino)ethylamino]-9-hydroxy-acridine-4-carbonyl]amino]ethyl-methyl-amino]ethyl-methyl-amino]ethyl]-9-hydroxy-acridine-3-carboxamide
SMILES	c1ccc2c(c1)c(c3c(n2)cc(cc3NCCN(C)C)C(=O)NCCN(C)CCN(C)CCNC(=O)c4ccc(c5c4nc6ccccc6c5O)NCCN(C)C)O
Canonical_SMILES	CN(CCN(CCNC(=O)c1cc(NCCN(C)C)c2c(c1)nc1c(c2O)cccc1)C)CCNC(=O)c1ccc(c2c1nc1ccccc1c2O)NCCN(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)/f/h47-48,55-56H
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)
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:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;19.9542,1.2317,0;0,-1.0057,0;19.9521,.226,0;.8679,.5079,0;19.0873,1.7414,0;14.7363,.2372,0;.8679,-1.5033,0;19.0832,-.2698,0;14.7388,1.2453,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;18.2184,1.2353,0;3.4735,.0022,0;16.4807,1.2411,0;15.6089,-.2661,0;5.2158,-1.0053,0;1.7371,-1.0057,0;18.215,.2296,0;3.4738,-1.0059,0;16.4783,.233,0;15.6137,1.7501,0;4.3415,.5094,0;2.6012,.5067,0;17.354,1.7438,0;15.6071,-2.0161,0;6.0813,-1.5062,0;12.1573,3.7633,0;13.029,5.26,0;7.8021,2.5154,0;6.9335,4.0139,0;12.145,-.0125,0;9.5433,-3.5098,0;14.7534,3.2534,0;5.2049,2.0109,0;13.875,-2.0143,0;7.8134,-1.508,0;13.8893,3.7567,0;6.0701,2.5124,0;13.0095,-1.5134,0;8.6789,-2.0089,0;11.2775,-1.5116,0;10.4109,-2.0107,0;2.6038,-1.5046,0;17.3473,-.2675,0;15.6175,2.7501,0;4.3398,1.5094,0;14.7405,-2.5152,0;6.9479,-1.0071,0;13.0252,4.26,0;6.9352,3.0139,0;12.144,-1.0125,0;9.5444,-2.5098,0;16.4726,-2.517,0;6.0803,-2.5062,0;2.5985,1.5067,0;17.3588,2.7438,0;-.4337,.2487,0;20.3884,1.4796,0;-.4326,-1.2564,0;20.3842,-.0255,0;.8679,1.0079,0;19.0884,2.2414,0;14.303,-.0123,0;.8677,-2.0033,0;19.0823,-.7698,0;14.3061,1.4959,0;4.3417,-2.0068,0;5.6486,.2525,0;11.9089,4.1972,0;12.4056,3.3293,0;11.7233,3.5149,0;12.529,5.2619,0;13.529,5.2581,0;13.0309,5.76,0;7.5529,2.0819,0;8.0514,2.9488,0;8.2356,2.2661,0;7.4335,4.0148,0;6.4335,4.013,0;6.9327,4.5139,0;11.645,-.012,0;12.1456,.4875,0;12.645,-.013,0;10.0433,-3.5103,0;9.0433,-3.5093,0;9.5428,-4.0098,0;15.0051,3.6855,0;14.5018,2.8213,0;4.9542,2.4435,0;5.4557,1.5783,0;14.1255,-1.5815,0;13.6246,-2.447,0;7.5629,-1.9407,0;8.0638,-1.0752,0;13.6377,3.3246,0;14.141,4.1887,0;6.3208,2.0798,0;5.8193,2.945,0;12.7591,-1.9461,0;13.26,-1.0806,0;8.9293,-1.5761,0;8.4284,-2.4416,0;11.0279,-1.0783,0;11.527,-1.9449,0;10.6605,-2.444,0;10.1614,-1.5774,0;16.0515,2.9985,0;3.9063,1.7586,0;14.74,-3.0152,0;6.9484,-.5071,0;2.1648,1.7555,0;17.793,2.9918,0;
Duplicates	CHEMBL106719_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106719_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106719_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106719_p0_t0.sdf