CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111324_p0 (12320)

Formula C₅₁H₇₆N₄O₂

MW 777.19

InChIKey NFZSWEFRCGCRKE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 57

Number_Rings 4

Number_Bonds 136

Rotat_Bonds 33

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 13.9

logP 12.8861

PSA 57.79

MR 245.63

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.78

PM7_Total_Energy_ev -8625.04213

PM7_Electronic_Energy_ev -114814.23976

PM7_Dipole_Debye 2.95233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.386

PM7_LUMO_Energy_ev -0.131

PM7_COSMO_Area_square_ang 785.48

PM7_COSMO_Volue_cubic_ang 1119.47

PM7_Electron_Affinity_ev 0.131

PM7_Ionization_Energy_ev 8.386

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -4.2585

PM7_Electronigativity_ev 4.2585

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 2.196828861296184

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

SMILES c1ccc(c(c1)CNCCCCCCNCc2ccc(cc2)c3ccc(cc3)CNCCCCCCN(Cc4ccccc4OC)CCCCCCCCC)OC

Canonical_SMILES CCCCCCCCCN(Cc1ccccc1OC)CCCCCCNCc1ccc(cc1)c1ccc(cc1)CNCCCCCCNCc1ccccc1OC

InChI 1/C51H76N4O2/c1-4-5-6-7-8-12-21-38-55(43-49-24-15-17-26-51(49)57-3)39-22-13-11-20-36-53-41-45-29-33-47(34-30-45)46-31-27-44(28-32-46)40-52-35-18-9-10-19-37-54-42-48-23-14-16-25-50(48)56-2/h14-17,23-34,52-54H,4-13,18-22,35-43H2,1-3H3

InChI_3D 1S/C51H76N4O2/c1-4-5-6-7-8-12-21-38-55(43-49-24-15-17-26-51(49)57-3)39-22-13-11-20-36-53-41-45-29-33-47(34-30-45)46-31-27-44(28-32-46)40-52-35-18-9-10-19-37-54-42-48-23-14-16-25-50(48)56-2/h14-17,23-34,52-54H,4-13,18-22,35-43H2,1-3H3

AuxInfo 1/0/N:25,26,27,32,33,34,35,36,38,39,40,37,41,1,2,3,4,42,44,43,45,46,9,10,15,16,11,12,13,14,5,6,7,8,47,48,49,50,51,28,29,30,31,19,20,17,18,21,22,23,24,52,53,54,55,56,57/E:(27,28)(29,30)(31,32)(33,34)/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1;s2;d5;s6;d7;s8;s3;s4;s5d6;s7d8s17;s11d12;s13d14;d9;d10;d15s21;d16s22;;;;s19;s20;s21;s22;s25;s32;s33;s34;s35;s36;;s38;;s40;s38;s40;s39;s37;s41;s42;s43;s44;s45;s46;s28s47;s29s48;s30s49;s31s50s51;s23s26;s24s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s25;s26;s26;s26;s27;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;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s53;s54;/rC:;7.0051,21.9899,0;-.8675,.4975,0;7.0022,22.9899,0;6.1021,10.4925,0;5.239,11.9976,0;6.9697,12.99,0;7.8328,11.4849,0;.8675,.4975,0;7.8697,21.4874,0;5.2301,9.9924,0;4.367,11.4975,0;7.8417,13.49,0;8.7048,11.9849,0;-.8675,1.5027,0;7.8727,23.4925,0;6.1022,11.4925,0;6.9697,11.9899,0;4.3581,10.4924,0;8.7137,12.99,0;.8675,1.5027,0;8.7402,21.99,0;0,2.0104,0;8.7462,22.9951,0;18.2768,25.4618,0;-.866,3.5104,0;9.6122,24.4951,0;3.4906,9.995,0;9.5812,13.4874,0;1.735,2.0001,0;9.6048,21.4874,0;17.4093,24.9644,0;16.5418,24.467,0;15.6743,23.9695,0;14.8068,23.4721,0;13.9393,22.9746,0;13.0718,22.4772,0;2.6143,6.4976,0;2.6113,5.4976,0;10.4575,16.9849,0;10.4605,17.9849,0;2.6172,7.4976,0;10.4546,15.9849,0;2.6084,4.4976,0;12.2043,21.9797,0;10.4634,18.9849,0;2.6202,8.4976,0;10.4516,14.9849,0;2.6054,3.4976,0;11.3368,21.4823,0;10.4664,19.9849,0;2.6231,9.4976,0;10.4487,13.9849,0;2.6025,2.4976,0;10.4693,20.9849,0;0,3.0104,0;9.6122,23.4951,0;0,-.5,0;6.5721,21.7399,0;-1.3001,.2469,0;6.5688,23.2393,0;6.5347,10.2418,0;5.2412,12.4976,0;6.5371,13.2406,0;7.8306,10.9849,0;1.3001,.2469,0;7.869,20.9874,0;5.2301,9.4924,0;3.9355,11.7501,0;7.8417,13.99,0;9.1363,11.7323,0;-1.3012,1.7514,0;7.8712,23.9925,0;18.0281,25.8956,0;18.5255,25.0281,0;18.7105,25.7106,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;9.1122,24.4951,0;10.1122,24.4951,0;9.6122,24.9951,0;3.7394,9.5612,0;3.2419,10.4287,0;9.3324,13.9212,0;9.8299,13.0537,0;1.4863,2.4339,0;1.9837,1.5664,0;9.856,21.9197,0;9.3535,21.0551,0;17.658,24.5306,0;17.1606,25.3981,0;16.7905,24.0332,0;16.2931,24.9007,0;15.923,23.5358,0;15.4256,24.4033,0;15.0555,23.0383,0;14.5581,23.9058,0;14.188,22.5409,0;13.6906,23.4084,0;13.3205,22.0434,0;12.8231,22.9109,0;2.1143,6.499,0;3.1143,6.4961,0;3.1113,5.4961,0;2.1113,5.499,0;10.9575,16.9834,0;9.9575,16.9863,0;9.9605,17.9863,0;10.9605,17.9834,0;2.1172,7.499,0;3.1172,7.4961,0;10.9546,15.9834,0;9.9546,15.9864,0;3.1084,4.4961,0;2.1084,4.4991,0;12.453,21.546,0;11.9556,22.4135,0;9.9634,18.9863,0;10.9634,18.9834,0;2.1202,8.499,0;3.1202,8.4961,0;10.9516,14.9834,0;9.9516,14.9864,0;3.1054,3.4961,0;2.1054,3.4991,0;11.5855,21.0486,0;11.0881,21.916,0;9.9664,19.9863,0;10.9664,19.9834,0;2.1909,9.7488,0;10.8809,13.7336,0;3.0348,2.2463,0;

Duplicates CHEMBL111324_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111324_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111324_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111324_p0.sdf

Formula	C₅₁H₇₆N₄O₂
MW	777.19
InChIKey	NFZSWEFRCGCRKE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	57
Number_Rings	4
Number_Bonds	136
Rotat_Bonds	33
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	13.9
logP	12.8861
PSA	57.79
MR	245.63
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.78
PM7_Total_Energy_ev	-8625.04213
PM7_Electronic_Energy_ev	-114814.23976
PM7_Dipole_Debye	2.95233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.386
PM7_LUMO_Energy_ev	-0.131
PM7_COSMO_Area_square_ang	785.48
PM7_COSMO_Volue_cubic_ang	1119.47
PM7_Electron_Affinity_ev	0.131
PM7_Ionization_Energy_ev	8.386
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-4.2585
PM7_Electronigativity_ev	4.2585
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	2.196828861296184
OPENEYE_Name	~{N}'-[(2-methoxyphenyl)methyl]-~{N}-[[4-[4-[[6-[(2-methoxyphenyl)methyl-nonyl-amino]hexylamino]methyl]phenyl]phenyl]methyl]hexane-1,6-diamine
SMILES	c1ccc(c(c1)CNCCCCCCNCc2ccc(cc2)c3ccc(cc3)CNCCCCCCN(Cc4ccccc4OC)CCCCCCCCC)OC
Canonical_SMILES	CCCCCCCCCN(Cc1ccccc1OC)CCCCCCNCc1ccc(cc1)c1ccc(cc1)CNCCCCCCNCc1ccccc1OC
InChI	1/C51H76N4O2/c1-4-5-6-7-8-12-21-38-55(43-49-24-15-17-26-51(49)57-3)39-22-13-11-20-36-53-41-45-29-33-47(34-30-45)46-31-27-44(28-32-46)40-52-35-18-9-10-19-37-54-42-48-23-14-16-25-50(48)56-2/h14-17,23-34,52-54H,4-13,18-22,35-43H2,1-3H3
InChI_3D	1S/C51H76N4O2/c1-4-5-6-7-8-12-21-38-55(43-49-24-15-17-26-51(49)57-3)39-22-13-11-20-36-53-41-45-29-33-47(34-30-45)46-31-27-44(28-32-46)40-52-35-18-9-10-19-37-54-42-48-23-14-16-25-50(48)56-2/h14-17,23-34,52-54H,4-13,18-22,35-43H2,1-3H3
AuxInfo	1/0/N:25,26,27,32,33,34,35,36,38,39,40,37,41,1,2,3,4,42,44,43,45,46,9,10,15,16,11,12,13,14,5,6,7,8,47,48,49,50,51,28,29,30,31,19,20,17,18,21,22,23,24,52,53,54,55,56,57/E:(27,28)(29,30)(31,32)(33,34)/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s1;s2;d5;s6;d7;s8;s3;s4;s5d6;s7d8s17;s11d12;s13d14;d9;d10;d15s21;d16s22;;;;s19;s20;s21;s22;s25;s32;s33;s34;s35;s36;;s38;;s40;s38;s40;s39;s37;s41;s42;s43;s44;s45;s46;s28s47;s29s48;s30s49;s31s50s51;s23s26;s24s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s25;s26;s26;s26;s27;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;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s53;s54;/rC:;7.0051,21.9899,0;-.8675,.4975,0;7.0022,22.9899,0;6.1021,10.4925,0;5.239,11.9976,0;6.9697,12.99,0;7.8328,11.4849,0;.8675,.4975,0;7.8697,21.4874,0;5.2301,9.9924,0;4.367,11.4975,0;7.8417,13.49,0;8.7048,11.9849,0;-.8675,1.5027,0;7.8727,23.4925,0;6.1022,11.4925,0;6.9697,11.9899,0;4.3581,10.4924,0;8.7137,12.99,0;.8675,1.5027,0;8.7402,21.99,0;0,2.0104,0;8.7462,22.9951,0;18.2768,25.4618,0;-.866,3.5104,0;9.6122,24.4951,0;3.4906,9.995,0;9.5812,13.4874,0;1.735,2.0001,0;9.6048,21.4874,0;17.4093,24.9644,0;16.5418,24.467,0;15.6743,23.9695,0;14.8068,23.4721,0;13.9393,22.9746,0;13.0718,22.4772,0;2.6143,6.4976,0;2.6113,5.4976,0;10.4575,16.9849,0;10.4605,17.9849,0;2.6172,7.4976,0;10.4546,15.9849,0;2.6084,4.4976,0;12.2043,21.9797,0;10.4634,18.9849,0;2.6202,8.4976,0;10.4516,14.9849,0;2.6054,3.4976,0;11.3368,21.4823,0;10.4664,19.9849,0;2.6231,9.4976,0;10.4487,13.9849,0;2.6025,2.4976,0;10.4693,20.9849,0;0,3.0104,0;9.6122,23.4951,0;0,-.5,0;6.5721,21.7399,0;-1.3001,.2469,0;6.5688,23.2393,0;6.5347,10.2418,0;5.2412,12.4976,0;6.5371,13.2406,0;7.8306,10.9849,0;1.3001,.2469,0;7.869,20.9874,0;5.2301,9.4924,0;3.9355,11.7501,0;7.8417,13.99,0;9.1363,11.7323,0;-1.3012,1.7514,0;7.8712,23.9925,0;18.0281,25.8956,0;18.5255,25.0281,0;18.7105,25.7106,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;9.1122,24.4951,0;10.1122,24.4951,0;9.6122,24.9951,0;3.7394,9.5612,0;3.2419,10.4287,0;9.3324,13.9212,0;9.8299,13.0537,0;1.4863,2.4339,0;1.9837,1.5664,0;9.856,21.9197,0;9.3535,21.0551,0;17.658,24.5306,0;17.1606,25.3981,0;16.7905,24.0332,0;16.2931,24.9007,0;15.923,23.5358,0;15.4256,24.4033,0;15.0555,23.0383,0;14.5581,23.9058,0;14.188,22.5409,0;13.6906,23.4084,0;13.3205,22.0434,0;12.8231,22.9109,0;2.1143,6.499,0;3.1143,6.4961,0;3.1113,5.4961,0;2.1113,5.499,0;10.9575,16.9834,0;9.9575,16.9863,0;9.9605,17.9863,0;10.9605,17.9834,0;2.1172,7.499,0;3.1172,7.4961,0;10.9546,15.9834,0;9.9546,15.9864,0;3.1084,4.4961,0;2.1084,4.4991,0;12.453,21.546,0;11.9556,22.4135,0;9.9634,18.9863,0;10.9634,18.9834,0;2.1202,8.499,0;3.1202,8.4961,0;10.9516,14.9834,0;9.9516,14.9864,0;3.1054,3.4961,0;2.1054,3.4991,0;11.5855,21.0486,0;11.0881,21.916,0;9.9664,19.9863,0;10.9664,19.9834,0;2.1909,9.7488,0;10.8809,13.7336,0;3.0348,2.2463,0;
Duplicates	CHEMBL111324_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111324_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111324_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111324_p0.sdf