CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111404_p0 (12422)

Formula C₄₅H₇₂N₄O₂

MW 701.09

InChIKey GTFYNHVLDOTNDM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 51

Number_Rings 3

Number_Bonds 125

Rotat_Bonds 32

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 12.04

logP 11.2191

PSA 57.79

MR 220.194

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.0879

PM7_Total_Energy_ev -7834.25918

PM7_Electronic_Energy_ev -101922.93571

PM7_Dipole_Debye 2.64345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.312

PM7_LUMO_Energy_ev 0.253

PM7_COSMO_Area_square_ang 745.89

PM7_COSMO_Volue_cubic_ang 1016.26

PM7_Electron_Affinity_ev -0.253

PM7_Ionization_Energy_ev 8.312

PM7_Energy_Gap_ev 8.565

PM7_Global_Hardness_ev 4.2825

PM7_Global_Softness_ev 0.23350846468184472

PM7_Chemical_Potential_ev -4.0295

PM7_Electronigativity_ev 4.0295

PM7_Back_Donation_Energy_ev -1.070625

PM7_Electrophilicity_ev 1.8957233216579101

OPENEYE_Name ~{N}'-[(2-methoxyphenyl)methyl]-~{N}-[[4-[[6-[(2-methoxyphenyl)methyl-nonyl-amino]hexylamino]methyl]phenyl]methyl]hexane-1,6-diamine

SMILES c1ccc(c(c1)CNCCCCCCNCc2ccc(cc2)CNCCCCCCN(Cc3ccccc3OC)CCCCCCCCC)OC

Canonical_SMILES CCCCCCCCCN(Cc1ccccc1OC)CCCCCCNCc1ccc(cc1)CNCCCCCCNCc1ccccc1OC

InChI 1/C45H72N4O2/c1-4-5-6-7-8-12-21-34-49(39-43-24-15-17-26-45(43)51-3)35-22-13-11-20-32-47-37-41-29-27-40(28-30-41)36-46-31-18-9-10-19-33-48-38-42-23-14-16-25-44(42)50-2/h14-17,23-30,46-48H,4-13,18-22,31-39H2,1-3H3

InChI_3D 1S/C45H72N4O2/c1-4-5-6-7-8-12-21-34-49(39-43-24-15-17-26-45(43)51-3)35-22-13-11-20-32-47-37-41-29-27-40(28-30-41)36-46-31-18-9-10-19-33-48-38-42-23-14-16-25-44(42)50-2/h14-17,23-30,46-48H,4-13,18-22,31-39H2,1-3H3

AuxInfo 1/0/N:19,20,21,26,27,28,29,30,32,33,34,31,35,1,2,3,4,36,38,37,39,40,5,6,11,12,7,8,9,10,41,42,43,44,45,22,23,24,25,13,14,15,16,17,18,46,47,48,49,50,51/E:(27,28)(29,30)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;s3;s4;s7d8;s9d10;d5;d6;d11s15;d12s16;;;;s13;s14;s15;s16;s19;s26;s27;s28;s29;s30;;s32;;s34;s32;s34;s33;s31;s35;s36;s37;s38;s39;s40;s22s41;s23s42;s24s43;s25s44s45;s17s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;/rC:;5.2701,22.0002,0;-.8675,.4975,0;4.3997,21.5079,0;.8675,.4975,0;6.1346,21.4976,0;4.3582,11.4925,0;5.2213,9.9874,0;5.2302,11.9925,0;6.0933,10.4874,0;-.8675,1.5027,0;4.3937,20.5027,0;4.3581,10.4924,0;6.1022,11.4925,0;.8675,1.5027,0;6.1287,20.4925,0;0,2.0104,0;5.2582,19.9899,0;15.6653,23.9643,0;-.866,3.5104,0;4.3834,18.495,0;3.4906,9.995,0;6.9697,11.9899,0;1.735,2.0001,0;6.9933,19.9899,0;14.7978,23.4669,0;13.9303,22.9694,0;13.0628,22.472,0;12.1953,21.9746,0;11.3278,21.4771,0;10.4603,20.9797,0;2.6143,6.4976,0;2.6113,5.4976,0;7.846,15.4874,0;7.849,16.4874,0;2.6172,7.4976,0;7.8431,14.4874,0;2.6084,4.4976,0;9.5928,20.4822,0;7.8519,17.4874,0;2.6202,8.4976,0;7.8401,13.4874,0;2.6054,3.4976,0;8.7253,19.9848,0;7.8549,18.4874,0;2.6231,9.4976,0;7.8371,12.4874,0;2.6025,2.4976,0;7.8578,19.4874,0;0,3.0104,0;5.2523,18.9899,0;0,-.5,0;5.273,22.5002,0;-1.3001,.2469,0;3.9685,21.7611,0;1.3001,.2469,0;6.5688,21.7457,0;3.9256,11.7431,0;5.2191,9.4874,0;5.2302,12.4925,0;6.5248,10.2348,0;-1.3012,1.7514,0;3.9585,20.2565,0;15.4165,24.3981,0;15.914,23.5306,0;16.099,24.2131,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.1359,18.9295,0;4.6308,18.0605,0;3.9489,18.2476,0;3.7394,9.5612,0;3.2419,10.4287,0;6.7209,12.4237,0;7.2184,11.5562,0;1.4863,2.4339,0;1.9837,1.5664,0;7.2445,20.4222,0;6.742,19.5576,0;15.0465,23.0331,0;14.5491,23.9006,0;14.179,22.5357,0;13.6816,23.4032,0;13.3115,22.0383,0;12.8141,22.9058,0;12.444,21.5408,0;11.9466,22.4083,0;11.5765,21.0434,0;11.0791,21.9109,0;10.709,20.5459,0;10.2116,21.4134,0;2.1143,6.499,0;3.1143,6.4961,0;3.1113,5.4961,0;2.1113,5.499,0;8.346,15.4859,0;7.346,15.4888,0;7.349,16.4888,0;8.3489,16.4859,0;2.1172,7.499,0;3.1172,7.4961,0;8.343,14.4859,0;7.3431,14.4888,0;3.1084,4.4961,0;2.1084,4.4991,0;9.8415,20.0485,0;9.3441,20.916,0;7.3519,17.4888,0;8.3519,17.4859,0;2.1202,8.499,0;3.1202,8.4961,0;8.3401,13.4859,0;7.3401,13.4889,0;3.1054,3.4961,0;2.1054,3.4991,0;8.974,19.551,0;8.4766,20.4185,0;7.3549,18.4888,0;8.3548,18.4859,0;2.1909,9.7488,0;8.2694,12.2361,0;3.0348,2.2463,0;

Duplicates CHEMBL111404_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111404_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111404_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111404_p0.sdf

Formula	C₄₅H₇₂N₄O₂
MW	701.09
InChIKey	GTFYNHVLDOTNDM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	51
Number_Rings	3
Number_Bonds	125
Rotat_Bonds	32
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	12.04
logP	11.2191
PSA	57.79
MR	220.194
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.0879
PM7_Total_Energy_ev	-7834.25918
PM7_Electronic_Energy_ev	-101922.93571
PM7_Dipole_Debye	2.64345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.312
PM7_LUMO_Energy_ev	0.253
PM7_COSMO_Area_square_ang	745.89
PM7_COSMO_Volue_cubic_ang	1016.26
PM7_Electron_Affinity_ev	-0.253
PM7_Ionization_Energy_ev	8.312
PM7_Energy_Gap_ev	8.565
PM7_Global_Hardness_ev	4.2825
PM7_Global_Softness_ev	0.23350846468184472
PM7_Chemical_Potential_ev	-4.0295
PM7_Electronigativity_ev	4.0295
PM7_Back_Donation_Energy_ev	-1.070625
PM7_Electrophilicity_ev	1.8957233216579101
OPENEYE_Name	~{N}'-[(2-methoxyphenyl)methyl]-~{N}-[[4-[[6-[(2-methoxyphenyl)methyl-nonyl-amino]hexylamino]methyl]phenyl]methyl]hexane-1,6-diamine
SMILES	c1ccc(c(c1)CNCCCCCCNCc2ccc(cc2)CNCCCCCCN(Cc3ccccc3OC)CCCCCCCCC)OC
Canonical_SMILES	CCCCCCCCCN(Cc1ccccc1OC)CCCCCCNCc1ccc(cc1)CNCCCCCCNCc1ccccc1OC
InChI	1/C45H72N4O2/c1-4-5-6-7-8-12-21-34-49(39-43-24-15-17-26-45(43)51-3)35-22-13-11-20-32-47-37-41-29-27-40(28-30-41)36-46-31-18-9-10-19-33-48-38-42-23-14-16-25-44(42)50-2/h14-17,23-30,46-48H,4-13,18-22,31-39H2,1-3H3
InChI_3D	1S/C45H72N4O2/c1-4-5-6-7-8-12-21-34-49(39-43-24-15-17-26-45(43)51-3)35-22-13-11-20-32-47-37-41-29-27-40(28-30-41)36-46-31-18-9-10-19-33-48-38-42-23-14-16-25-44(42)50-2/h14-17,23-30,46-48H,4-13,18-22,31-39H2,1-3H3
AuxInfo	1/0/N:19,20,21,26,27,28,29,30,32,33,34,31,35,1,2,3,4,36,38,37,39,40,5,6,11,12,7,8,9,10,41,42,43,44,45,22,23,24,25,13,14,15,16,17,18,46,47,48,49,50,51/E:(27,28)(29,30)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;s3;s4;s7d8;s9d10;d5;d6;d11s15;d12s16;;;;s13;s14;s15;s16;s19;s26;s27;s28;s29;s30;;s32;;s34;s32;s34;s33;s31;s35;s36;s37;s38;s39;s40;s22s41;s23s42;s24s43;s25s44s45;s17s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s47;s48;/rC:;5.2701,22.0002,0;-.8675,.4975,0;4.3997,21.5079,0;.8675,.4975,0;6.1346,21.4976,0;4.3582,11.4925,0;5.2213,9.9874,0;5.2302,11.9925,0;6.0933,10.4874,0;-.8675,1.5027,0;4.3937,20.5027,0;4.3581,10.4924,0;6.1022,11.4925,0;.8675,1.5027,0;6.1287,20.4925,0;0,2.0104,0;5.2582,19.9899,0;15.6653,23.9643,0;-.866,3.5104,0;4.3834,18.495,0;3.4906,9.995,0;6.9697,11.9899,0;1.735,2.0001,0;6.9933,19.9899,0;14.7978,23.4669,0;13.9303,22.9694,0;13.0628,22.472,0;12.1953,21.9746,0;11.3278,21.4771,0;10.4603,20.9797,0;2.6143,6.4976,0;2.6113,5.4976,0;7.846,15.4874,0;7.849,16.4874,0;2.6172,7.4976,0;7.8431,14.4874,0;2.6084,4.4976,0;9.5928,20.4822,0;7.8519,17.4874,0;2.6202,8.4976,0;7.8401,13.4874,0;2.6054,3.4976,0;8.7253,19.9848,0;7.8549,18.4874,0;2.6231,9.4976,0;7.8371,12.4874,0;2.6025,2.4976,0;7.8578,19.4874,0;0,3.0104,0;5.2523,18.9899,0;0,-.5,0;5.273,22.5002,0;-1.3001,.2469,0;3.9685,21.7611,0;1.3001,.2469,0;6.5688,21.7457,0;3.9256,11.7431,0;5.2191,9.4874,0;5.2302,12.4925,0;6.5248,10.2348,0;-1.3012,1.7514,0;3.9585,20.2565,0;15.4165,24.3981,0;15.914,23.5306,0;16.099,24.2131,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;4.1359,18.9295,0;4.6308,18.0605,0;3.9489,18.2476,0;3.7394,9.5612,0;3.2419,10.4287,0;6.7209,12.4237,0;7.2184,11.5562,0;1.4863,2.4339,0;1.9837,1.5664,0;7.2445,20.4222,0;6.742,19.5576,0;15.0465,23.0331,0;14.5491,23.9006,0;14.179,22.5357,0;13.6816,23.4032,0;13.3115,22.0383,0;12.8141,22.9058,0;12.444,21.5408,0;11.9466,22.4083,0;11.5765,21.0434,0;11.0791,21.9109,0;10.709,20.5459,0;10.2116,21.4134,0;2.1143,6.499,0;3.1143,6.4961,0;3.1113,5.4961,0;2.1113,5.499,0;8.346,15.4859,0;7.346,15.4888,0;7.349,16.4888,0;8.3489,16.4859,0;2.1172,7.499,0;3.1172,7.4961,0;8.343,14.4859,0;7.3431,14.4888,0;3.1084,4.4961,0;2.1084,4.4991,0;9.8415,20.0485,0;9.3441,20.916,0;7.3519,17.4888,0;8.3519,17.4859,0;2.1202,8.499,0;3.1202,8.4961,0;8.3401,13.4859,0;7.3401,13.4889,0;3.1054,3.4961,0;2.1054,3.4991,0;8.974,19.551,0;8.4766,20.4185,0;7.3549,18.4888,0;8.3548,18.4859,0;2.1909,9.7488,0;8.2694,12.2361,0;3.0348,2.2463,0;
Duplicates	CHEMBL111404_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111404_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111404_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111404_p0.sdf