CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111040 (11968)

Formula C₂₄H₃₆N₆O₉

MW 552.58

InChIKey ZWCPYJUEMJXJGR-PLJOYGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 15

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1.4

logP 0.9321

PSA 208.92

MR 134.591

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -302.49014

PM7_Total_Energy_ev -7207.20549

PM7_Electronic_Energy_ev -72483.32219

PM7_Dipole_Debye 4.54451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.431

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 501.58

PM7_COSMO_Volue_cubic_ang 661.88

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 9.431

PM7_Energy_Gap_ev 8.733

PM7_Global_Hardness_ev 4.3665

PM7_Global_Softness_ev 0.22901637467078897

PM7_Chemical_Potential_ev -5.0645

PM7_Electronigativity_ev 5.0645

PM7_Back_Donation_Energy_ev -1.091625

PM7_Electrophilicity_ev 2.9370388469025537

OPENEYE_Name ~{N}1,~{N}3,~{N}5-tris[3-[acetyl(hydroxy)amino]propyl]benzene-1,3,5-tricarboxamide

SMILES c1c(cc(cc1C(=O)NCCCN(C(=O)C)O)C(=O)NCCCN(C(=O)C)O)C(=O)NCCCN(C(=O)C)O

Canonical_SMILES ON(C(=O)C)CCCNC(=O)c1cc(cc(c1)C(=O)NCCCN(C(=O)C)O)C(=O)NCCCN(C(=O)C)O

InChI 1/C24H36N6O9/c1-16(31)28(37)10-4-7-25-22(34)19-13-20(23(35)26-8-5-11-29(38)17(2)32)15-21(14-19)24(36)27-9-6-12-30(39)18(3)33/h13-15,37-39H,4-12H2,1-3H3,(H,25,34)(H,26,35)(H,27,36)/f/h25-27H

InChI_3D 1S/C24H36N6O9/c1-16(31)28(37)10-4-7-25-22(34)19-13-20(23(35)26-8-5-11-29(38)17(2)32)15-21(14-19)24(36)27-9-6-12-30(39)18(3)33/h13-15,37-39H,4-12H2,1-3H3,(H,25,34)(H,26,35)(H,27,36)

AuxInfo 1/1/N:13,14,15,16,17,18,19,20,21,22,23,24,1,2,3,10,11,12,4,5,6,7,8,9,25,26,27,28,29,30,34,35,36,31,32,33,37,38,39/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33)(34,35,36)(37,38,39)/gE:(1,2,3)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;;;;s10;s11;s12;;;;s16;s17;s18;s16;s17;s18;s7s19;s8s20;s9s21;s10s22;s11s23;s12s24;d7;d8;d9;d10;d11;d12;s28;s29;s30;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s37;s38;s39;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-6.0593,-2.51,0;5.1911,-4.0088,0;0,8.0104,0;-6.9246,-3.0113,0;4.3243,-4.5075,0;.866,7.5104,0;-3.4619,-2.0063,0;3.4619,-2.0063,0;-.866,5.5104,0;-2.5966,-1.505,0;2.5966,-1.505,0;-.866,4.5104,0;-4.3272,-2.5075,0;4.3272,-2.5075,0;-.866,6.5104,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-.866,3.5104,0;-5.1925,-3.0088,0;5.1925,-3.0088,0;-.866,7.5104,0;-2.5995,.495,0;2.5995,.495,0;.866,3.5104,0;-6.0607,-1.51,0;6.0564,-4.51,0;0,9.0104,0;-5.1911,-4.0088,0;6.0593,-2.51,0;-1.7321,8.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.1752,-2.5786,0;-6.674,-3.4439,0;-7.3572,-3.2619,0;4.5737,-4.9409,0;4.075,-4.0741,0;3.891,-4.7569,0;1.116,7.9434,0;.616,7.0774,0;1.299,7.2604,0;-3.2113,-2.4389,0;-3.7126,-1.5736,0;3.2113,-2.4389,0;3.7126,-1.5736,0;-1.366,5.5104,0;-.366,5.5104,0;-2.8473,-1.0724,0;-2.346,-1.9377,0;2.8473,-1.0724,0;2.346,-1.9377,0;-.366,4.5104,0;-1.366,4.5104,0;-4.0766,-2.9402,0;-4.5779,-2.0749,0;4.0766,-2.9402,0;4.5779,-2.0749,0;-1.366,6.5104,0;-.366,6.5104,0;-1.298,-1.2531,0;1.298,-1.2531,0;-1.299,3.2604,0;-4.7577,-4.2582,0;6.06,-2.01,0;-2.1651,7.7604,0;

Duplicates CHEMBL111040

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111040.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111040.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111040.sdf

Formula	C₂₄H₃₆N₆O₉
MW	552.58
InChIKey	ZWCPYJUEMJXJGR-PLJOYGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	15
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1.4
logP	0.9321
PSA	208.92
MR	134.591
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-302.49014
PM7_Total_Energy_ev	-7207.20549
PM7_Electronic_Energy_ev	-72483.32219
PM7_Dipole_Debye	4.54451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.431
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	501.58
PM7_COSMO_Volue_cubic_ang	661.88
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	9.431
PM7_Energy_Gap_ev	8.733
PM7_Global_Hardness_ev	4.3665
PM7_Global_Softness_ev	0.22901637467078897
PM7_Chemical_Potential_ev	-5.0645
PM7_Electronigativity_ev	5.0645
PM7_Back_Donation_Energy_ev	-1.091625
PM7_Electrophilicity_ev	2.9370388469025537
OPENEYE_Name	~{N}1,~{N}3,~{N}5-tris[3-[acetyl(hydroxy)amino]propyl]benzene-1,3,5-tricarboxamide
SMILES	c1c(cc(cc1C(=O)NCCCN(C(=O)C)O)C(=O)NCCCN(C(=O)C)O)C(=O)NCCCN(C(=O)C)O
Canonical_SMILES	ON(C(=O)C)CCCNC(=O)c1cc(cc(c1)C(=O)NCCCN(C(=O)C)O)C(=O)NCCCN(C(=O)C)O
InChI	1/C24H36N6O9/c1-16(31)28(37)10-4-7-25-22(34)19-13-20(23(35)26-8-5-11-29(38)17(2)32)15-21(14-19)24(36)27-9-6-12-30(39)18(3)33/h13-15,37-39H,4-12H2,1-3H3,(H,25,34)(H,26,35)(H,27,36)/f/h25-27H
InChI_3D	1S/C24H36N6O9/c1-16(31)28(37)10-4-7-25-22(34)19-13-20(23(35)26-8-5-11-29(38)17(2)32)15-21(14-19)24(36)27-9-6-12-30(39)18(3)33/h13-15,37-39H,4-12H2,1-3H3,(H,25,34)(H,26,35)(H,27,36)
AuxInfo	1/1/N:13,14,15,16,17,18,19,20,21,22,23,24,1,2,3,10,11,12,4,5,6,7,8,9,25,26,27,28,29,30,34,35,36,31,32,33,37,38,39/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)(22,23,24)(25,26,27)(28,29,30)(31,32,33)(34,35,36)(37,38,39)/gE:(1,2,3)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;s5;s6;;;;s10;s11;s12;;;;s16;s17;s18;s16;s17;s18;s7s19;s8s20;s9s21;s10s22;s11s23;s12s24;d7;d8;d9;d10;d11;d12;s28;s29;s30;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s37;s38;s39;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;-6.0593,-2.51,0;5.1911,-4.0088,0;0,8.0104,0;-6.9246,-3.0113,0;4.3243,-4.5075,0;.866,7.5104,0;-3.4619,-2.0063,0;3.4619,-2.0063,0;-.866,5.5104,0;-2.5966,-1.505,0;2.5966,-1.505,0;-.866,4.5104,0;-4.3272,-2.5075,0;4.3272,-2.5075,0;-.866,6.5104,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-.866,3.5104,0;-5.1925,-3.0088,0;5.1925,-3.0088,0;-.866,7.5104,0;-2.5995,.495,0;2.5995,.495,0;.866,3.5104,0;-6.0607,-1.51,0;6.0564,-4.51,0;0,9.0104,0;-5.1911,-4.0088,0;6.0593,-2.51,0;-1.7321,8.0104,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.1752,-2.5786,0;-6.674,-3.4439,0;-7.3572,-3.2619,0;4.5737,-4.9409,0;4.075,-4.0741,0;3.891,-4.7569,0;1.116,7.9434,0;.616,7.0774,0;1.299,7.2604,0;-3.2113,-2.4389,0;-3.7126,-1.5736,0;3.2113,-2.4389,0;3.7126,-1.5736,0;-1.366,5.5104,0;-.366,5.5104,0;-2.8473,-1.0724,0;-2.346,-1.9377,0;2.8473,-1.0724,0;2.346,-1.9377,0;-.366,4.5104,0;-1.366,4.5104,0;-4.0766,-2.9402,0;-4.5779,-2.0749,0;4.0766,-2.9402,0;4.5779,-2.0749,0;-1.366,6.5104,0;-.366,6.5104,0;-1.298,-1.2531,0;1.298,-1.2531,0;-1.299,3.2604,0;-4.7577,-4.2582,0;6.06,-2.01,0;-2.1651,7.7604,0;
Duplicates	CHEMBL111040
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111040.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111040.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111040.sdf