CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106230_p0_t0 (6547)

Formula C₄₁H₄₉N₉O₄

MW 731.9

InChIKey JNKXXSRTKJKQPR-IKDPCPCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 108

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 13

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 3.49

logP 5.467

PSA 158.22

MR 216.985

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.07129

PM7_Total_Energy_ev -8552.39691

PM7_Electronic_Energy_ev -97054.19293

PM7_Dipole_Debye 13.94738

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.842

PM7_LUMO_Energy_ev -1.535

PM7_COSMO_Area_square_ang 736.94

PM7_COSMO_Volue_cubic_ang 879.83

PM7_Electron_Affinity_ev 1.535

PM7_Ionization_Energy_ev 7.842

PM7_Energy_Gap_ev 6.307

PM7_Global_Hardness_ev 3.1535

PM7_Global_Softness_ev 0.31710797526557793

PM7_Chemical_Potential_ev -4.6885

PM7_Electronigativity_ev 4.6885

PM7_Back_Donation_Energy_ev -0.788375

PM7_Electrophilicity_ev 3.485338869510068

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

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

Canonical_SMILES CN(CCNC(=O)c1ccc(c2c1nc1ccccc1c2O)NCCN(C)C)CCNC(=O)c1cc(NCCN(C)C)c2c(c1)nc1c(c2O)cccc1

InChI 1/C41H49N9O4/c1-48(2)20-16-42-32-15-14-29(37-36(32)39(52)28-11-7-9-13-31(28)47-37)41(54)45-19-23-50(5)22-18-44-40(53)26-24-33(43-17-21-49(3)4)35-34(25-26)46-30-12-8-6-10-27(30)38(35)51/h6-15,24-25,42-43H,16-23H2,1-5H3,(H,44,53)(H,45,54)(H,46,51)(H,47,52)/f/h44-45,51-52H

InChI_3D 1S/C41H49N9O4/c1-48(2)20-16-42-32-15-14-29(37-36(32)39(52)28-11-7-9-13-31(28)47-37)41(54)45-19-23-50(5)22-18-44-40(53)26-24-33(43-17-21-49(3)4)35-34(25-26)46-30-12-8-6-10-27(30)38(35)51/h6-15,24-25,42-43H,16-23H2,1-5H3,(H,44,53)(H,45,54)(H,46,51)(H,47,52)

AuxInfo 1/1/N:29,30,31,32,33,1,2,3,4,5,6,8,9,7,10,34,35,37,36,38,39,41,40,12,11,18,13,14,17,19,20,23,24,21,15,16,22,25,26,28,27,44,45,47,46,42,43,48,49,50,53,54,52,51/E:(1,2)(3,4)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;s7;;;d5;d6;;;d7;d11s12;d8s13;d9s14;s11s15;s16s17;d10s16;d12s15;s13d15;s14d16;s17;s18;;;;;;;;;;s34;s35;s36;s37;s19d21;s20d22;s23s34;s24s35;s27s36;s28s37;s29s30s38;s31s32s39;s33s40s41;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;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s44;s45;s46;s47;s53;s54;/rC:;16.4814,-2.5276,0;0,-1.0057,0;15.6094,-3.0287,0;.8679,.5079,0;16.4894,-1.5221,0;13.0112,1.4939,0;.8679,-1.5033,0;14.7455,-2.5241,0;13.8855,1.9958,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;15.6166,-1.0226,0;3.4735,.0022,0;14.7528,.4852,0;13.0116,.4866,0;5.2158,-1.0053,0;1.7371,-1.0057,0;14.7439,-1.5225,0;3.4738,-1.0059,0;13.8785,-.0168,0;14.7601,1.4905,0;4.3415,.5094,0;2.6012,.5067,0;15.6248,-.0198,0;12.145,-.0125,0;6.0813,-1.5062,0;16.5073,5.4839,0;14.7753,5.4905,0;7.8021,2.5154,0;6.9335,4.0139,0;9.5433,-3.5098,0;15.6318,2.9872,0;5.2049,2.0109,0;11.2775,-1.5116,0;7.8134,-1.508,0;15.6356,3.9872,0;6.0701,2.5124,0;10.4109,-2.0107,0;8.6789,-2.0089,0;2.6038,-1.5046,0;13.8796,-1.0196,0;15.628,1.9872,0;4.3398,1.5094,0;12.144,-1.0125,0;6.9479,-1.0071,0;15.6394,4.9872,0;6.9352,3.0139,0;9.5444,-2.5098,0;11.2795,.4884,0;6.0803,-2.5062,0;2.5985,1.5067,0;16.4932,.4761,0;-.4337,.2487,0;16.9131,-2.7798,0;-.4326,-1.2564,0;15.6076,-3.5287,0;.8679,1.0079,0;16.9229,-1.273,0;12.5784,1.7444,0;.8677,-2.0033,0;14.3121,-2.7733,0;13.8862,2.4958,0;4.3417,-2.0068,0;5.6486,.2525,0;16.7557,5.0499,0;16.259,5.9179,0;16.9413,5.7322,0;15.0269,5.9225,0;14.5236,5.0584,0;14.3432,5.7421,0;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;9.0433,-3.5093,0;10.0433,-3.5103,0;9.5428,-4.0098,0;16.1318,2.9853,0;15.1318,2.9891,0;4.9542,2.4435,0;5.4557,1.5783,0;11.0279,-1.0783,0;11.527,-1.9449,0;7.5629,-1.9407,0;8.0638,-1.0752,0;15.1356,3.9891,0;16.1356,3.9853,0;6.3208,2.0798,0;5.8193,2.945,0;10.1614,-1.5774,0;10.6605,-2.444,0;8.4284,-2.4416,0;8.9293,-1.5761,0;16.0601,1.7356,0;3.9063,1.7586,0;12.5768,-1.2629,0;6.9484,-.5071,0;2.1648,1.7555,0;16.925,.224,0;

Duplicates CHEMBL106230_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106230_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106230_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106230_p0_t0.sdf

Formula	C₄₁H₄₉N₉O₄
MW	731.9
InChIKey	JNKXXSRTKJKQPR-IKDPCPCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	108
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	13
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	3.49
logP	5.467
PSA	158.22
MR	216.985
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.07129
PM7_Total_Energy_ev	-8552.39691
PM7_Electronic_Energy_ev	-97054.19293
PM7_Dipole_Debye	13.94738
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.842
PM7_LUMO_Energy_ev	-1.535
PM7_COSMO_Area_square_ang	736.94
PM7_COSMO_Volue_cubic_ang	879.83
PM7_Electron_Affinity_ev	1.535
PM7_Ionization_Energy_ev	7.842
PM7_Energy_Gap_ev	6.307
PM7_Global_Hardness_ev	3.1535
PM7_Global_Softness_ev	0.31710797526557793
PM7_Chemical_Potential_ev	-4.6885
PM7_Electronigativity_ev	4.6885
PM7_Back_Donation_Energy_ev	-0.788375
PM7_Electrophilicity_ev	3.485338869510068
OPENEYE_Name	1-[2-(dimethylamino)ethylamino]-~{N}-[2-[2-[[1-[2-(dimethylamino)ethylamino]-9-hydroxy-acridine-4-carbonyl]amino]ethyl-methyl-amino]ethyl]-9-hydroxy-acridine-3-carboxamide
SMILES	c1ccc2c(c1)c(c3c(n2)cc(cc3NCCN(C)C)C(=O)NCCN(C)CCNC(=O)c4ccc(c5c4nc6ccccc6c5O)NCCN(C)C)O
Canonical_SMILES	CN(CCNC(=O)c1ccc(c2c1nc1ccccc1c2O)NCCN(C)C)CCNC(=O)c1cc(NCCN(C)C)c2c(c1)nc1c(c2O)cccc1
InChI	1/C41H49N9O4/c1-48(2)20-16-42-32-15-14-29(37-36(32)39(52)28-11-7-9-13-31(28)47-37)41(54)45-19-23-50(5)22-18-44-40(53)26-24-33(43-17-21-49(3)4)35-34(25-26)46-30-12-8-6-10-27(30)38(35)51/h6-15,24-25,42-43H,16-23H2,1-5H3,(H,44,53)(H,45,54)(H,46,51)(H,47,52)/f/h44-45,51-52H
InChI_3D	1S/C41H49N9O4/c1-48(2)20-16-42-32-15-14-29(37-36(32)39(52)28-11-7-9-13-31(28)47-37)41(54)45-19-23-50(5)22-18-44-40(53)26-24-33(43-17-21-49(3)4)35-34(25-26)46-30-12-8-6-10-27(30)38(35)51/h6-15,24-25,42-43H,16-23H2,1-5H3,(H,44,53)(H,45,54)(H,46,51)(H,47,52)
AuxInfo	1/1/N:29,30,31,32,33,1,2,3,4,5,6,8,9,7,10,34,35,37,36,38,39,41,40,12,11,18,13,14,17,19,20,23,24,21,15,16,22,25,26,28,27,44,45,47,46,42,43,48,49,50,53,54,52,51/E:(1,2)(3,4)/F:m/E:m/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;s3;s4;s7;;;d5;d6;;;d7;d11s12;d8s13;d9s14;s11s15;s16s17;d10s16;d12s15;s13d15;s14d16;s17;s18;;;;;;;;;;s34;s35;s36;s37;s19d21;s20d22;s23s34;s24s35;s27s36;s28s37;s29s30s38;s31s32s39;s33s40s41;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;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s44;s45;s46;s47;s53;s54;/rC:;16.4814,-2.5276,0;0,-1.0057,0;15.6094,-3.0287,0;.8679,.5079,0;16.4894,-1.5221,0;13.0112,1.4939,0;.8679,-1.5033,0;14.7455,-2.5241,0;13.8855,1.9958,0;4.3422,-1.5068,0;5.2154,.0028,0;1.7358,0,0;15.6166,-1.0226,0;3.4735,.0022,0;14.7528,.4852,0;13.0116,.4866,0;5.2158,-1.0053,0;1.7371,-1.0057,0;14.7439,-1.5225,0;3.4738,-1.0059,0;13.8785,-.0168,0;14.7601,1.4905,0;4.3415,.5094,0;2.6012,.5067,0;15.6248,-.0198,0;12.145,-.0125,0;6.0813,-1.5062,0;16.5073,5.4839,0;14.7753,5.4905,0;7.8021,2.5154,0;6.9335,4.0139,0;9.5433,-3.5098,0;15.6318,2.9872,0;5.2049,2.0109,0;11.2775,-1.5116,0;7.8134,-1.508,0;15.6356,3.9872,0;6.0701,2.5124,0;10.4109,-2.0107,0;8.6789,-2.0089,0;2.6038,-1.5046,0;13.8796,-1.0196,0;15.628,1.9872,0;4.3398,1.5094,0;12.144,-1.0125,0;6.9479,-1.0071,0;15.6394,4.9872,0;6.9352,3.0139,0;9.5444,-2.5098,0;11.2795,.4884,0;6.0803,-2.5062,0;2.5985,1.5067,0;16.4932,.4761,0;-.4337,.2487,0;16.9131,-2.7798,0;-.4326,-1.2564,0;15.6076,-3.5287,0;.8679,1.0079,0;16.9229,-1.273,0;12.5784,1.7444,0;.8677,-2.0033,0;14.3121,-2.7733,0;13.8862,2.4958,0;4.3417,-2.0068,0;5.6486,.2525,0;16.7557,5.0499,0;16.259,5.9179,0;16.9413,5.7322,0;15.0269,5.9225,0;14.5236,5.0584,0;14.3432,5.7421,0;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;9.0433,-3.5093,0;10.0433,-3.5103,0;9.5428,-4.0098,0;16.1318,2.9853,0;15.1318,2.9891,0;4.9542,2.4435,0;5.4557,1.5783,0;11.0279,-1.0783,0;11.527,-1.9449,0;7.5629,-1.9407,0;8.0638,-1.0752,0;15.1356,3.9891,0;16.1356,3.9853,0;6.3208,2.0798,0;5.8193,2.945,0;10.1614,-1.5774,0;10.6605,-2.444,0;8.4284,-2.4416,0;8.9293,-1.5761,0;16.0601,1.7356,0;3.9063,1.7586,0;12.5768,-1.2629,0;6.9484,-.5071,0;2.1648,1.7555,0;16.925,.224,0;
Duplicates	CHEMBL106230_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106230_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106230_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106230_p0_t0.sdf