CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111655 (12719)

Formula C₂₁H₃₈N₆O₉

MW 518.57

InChIKey KVLKCURTYHVKNO-JKZKCNJSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 36

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 26

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 -3.15

logP -0.2125

PSA 208.92

MR 123.543

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.28027

PM7_Total_Energy_ev -6866.53927

PM7_Electronic_Energy_ev -71386.06559

PM7_Dipole_Debye 11.30563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -0.362

PM7_COSMO_Area_square_ang 446.48

PM7_COSMO_Volue_cubic_ang 643.69

PM7_Electron_Affinity_ev 0.362

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 8.621

PM7_Global_Hardness_ev 4.3105

PM7_Global_Softness_ev 0.23199164830066119

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -1.077625

PM7_Electrophilicity_ev 2.532450556779956

OPENEYE_Name ~{N}1,~{N}2,~{N}3-tris[3-[acetyl(hydroxy)amino]propyl]propane-1,2,3-tricarboxamide

SMILES C(=O)(C)N(CCCNC(=O)CC(C(=O)NCCCN(C(=O)C)O)CC(=O)NCCCN(C(=O)C)O)O

Canonical_SMILES O=C(CC(C(=O)NCCCN(C(=O)C)O)CC(=O)NCCCN(C(=O)C)O)NCCCN(C(=O)C)O

InChI 1/C21H38N6O9/c1-15(28)25(34)10-4-7-22-19(31)13-18(21(33)24-9-6-12-27(36)17(3)30)14-20(32)23-8-5-11-26(35)16(2)29/h18,34-36H,4-14H2,1-3H3,(H,22,31)(H,23,32)(H,24,33)/f/h22-24H

InChI_3D 1S/C21H38N6O9/c1-15(28)25(34)10-4-7-22-19(31)13-18(21(33)24-9-6-12-27(36)17(3)30)14-20(32)23-8-5-11-26(35)16(2)29/h18,34-36H,4-14H2,1-3H3,(H,22,31)(H,23,32)(H,24,33)

AuxInfo 1/1/N:7,8,9,12,13,14,15,16,17,18,19,20,10,11,1,2,3,21,4,5,6,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36/E:(1,2)(4,5)(7,8)(10,11)(13,14)(15,16)(19,20)(22,23)(25,26)(28,29)(31,32)(34,35)/gE:(1,2)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;;;;s12;s13;s14;s12;s13;s14;s6s10s11;s4s15;s5s16;s6s17;s1s18;s2s19;s3s20;d1;d2;d3;d4;d5;d6;s25;s26;s27;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s34;s35;s36;/rC:;7,12.1244,0;-1.6962,9.0622,0;2.5,4.3301,0;4.5,7.7942,0;2.634,6.5622,0;-.5,-.866,0;6,12.1244,0;-2.5622,9.5622,0;3,5.1962,0;4,6.9282,0;.5,2.5981,0;6.5,9.5263,0;.9019,8.5622,0;1,3.4641,0;6,8.6603,0;1.768,8.0622,0;0,1.7321,0;7,10.3923,0;.0359,9.0622,0;3.5,6.0622,0;1.5,4.3301,0;5.5,7.7942,0;2.634,7.5622,0;-.5,.866,0;7.5,11.2583,0;-.8301,9.5622,0;1,0,0;7.5,12.9904,0;-1.6962,8.0622,0;3,3.4641,0;4,8.6603,0;1.768,6.0622,0;-1.5,.866,0;8.5,11.2583,0;-.8301,10.5622,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;6,12.6244,0;6,11.6244,0;5.5,12.1244,0;-2.8122,9.1292,0;-2.3122,9.9952,0;-2.9952,9.8122,0;3.433,4.9462,0;2.567,5.4462,0;3.567,7.1782,0;4.433,6.6782,0;.067,2.8481,0;.933,2.3481,0;6.933,9.2763,0;6.067,9.7763,0;1.1519,8.9952,0;.6519,8.1292,0;1.433,3.2141,0;.567,3.7141,0;5.567,8.9103,0;6.433,8.4103,0;1.518,7.6292,0;2.018,8.4952,0;-.433,1.9821,0;.433,1.4821,0;7.433,10.1423,0;6.567,10.6423,0;.2859,9.4952,0;-.2141,8.6292,0;3.933,5.8122,0;1.25,4.7631,0;5.75,7.3612,0;3.067,7.8122,0;-1.75,1.299,0;8.75,10.8253,0;-.3971,10.8122,0;

Duplicates CHEMBL111655

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111655.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111655.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111655.sdf

Formula	C₂₁H₃₈N₆O₉
MW	518.57
InChIKey	KVLKCURTYHVKNO-JKZKCNJSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	36
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	26
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	-3.15
logP	-0.2125
PSA	208.92
MR	123.543
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.28027
PM7_Total_Energy_ev	-6866.53927
PM7_Electronic_Energy_ev	-71386.06559
PM7_Dipole_Debye	11.30563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-0.362
PM7_COSMO_Area_square_ang	446.48
PM7_COSMO_Volue_cubic_ang	643.69
PM7_Electron_Affinity_ev	0.362
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	8.621
PM7_Global_Hardness_ev	4.3105
PM7_Global_Softness_ev	0.23199164830066119
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-1.077625
PM7_Electrophilicity_ev	2.532450556779956
OPENEYE_Name	~{N}1,~{N}2,~{N}3-tris[3-[acetyl(hydroxy)amino]propyl]propane-1,2,3-tricarboxamide
SMILES	C(=O)(C)N(CCCNC(=O)CC(C(=O)NCCCN(C(=O)C)O)CC(=O)NCCCN(C(=O)C)O)O
Canonical_SMILES	O=C(CC(C(=O)NCCCN(C(=O)C)O)CC(=O)NCCCN(C(=O)C)O)NCCCN(C(=O)C)O
InChI	1/C21H38N6O9/c1-15(28)25(34)10-4-7-22-19(31)13-18(21(33)24-9-6-12-27(36)17(3)30)14-20(32)23-8-5-11-26(35)16(2)29/h18,34-36H,4-14H2,1-3H3,(H,22,31)(H,23,32)(H,24,33)/f/h22-24H
InChI_3D	1S/C21H38N6O9/c1-15(28)25(34)10-4-7-22-19(31)13-18(21(33)24-9-6-12-27(36)17(3)30)14-20(32)23-8-5-11-26(35)16(2)29/h18,34-36H,4-14H2,1-3H3,(H,22,31)(H,23,32)(H,24,33)
AuxInfo	1/1/N:7,8,9,12,13,14,15,16,17,18,19,20,10,11,1,2,3,21,4,5,6,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36/E:(1,2)(4,5)(7,8)(10,11)(13,14)(15,16)(19,20)(22,23)(25,26)(28,29)(31,32)(34,35)/gE:(1,2)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;;;;s12;s13;s14;s12;s13;s14;s6s10s11;s4s15;s5s16;s6s17;s1s18;s2s19;s3s20;d1;d2;d3;d4;d5;d6;s25;s26;s27;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s34;s35;s36;/rC:;7,12.1244,0;-1.6962,9.0622,0;2.5,4.3301,0;4.5,7.7942,0;2.634,6.5622,0;-.5,-.866,0;6,12.1244,0;-2.5622,9.5622,0;3,5.1962,0;4,6.9282,0;.5,2.5981,0;6.5,9.5263,0;.9019,8.5622,0;1,3.4641,0;6,8.6603,0;1.768,8.0622,0;0,1.7321,0;7,10.3923,0;.0359,9.0622,0;3.5,6.0622,0;1.5,4.3301,0;5.5,7.7942,0;2.634,7.5622,0;-.5,.866,0;7.5,11.2583,0;-.8301,9.5622,0;1,0,0;7.5,12.9904,0;-1.6962,8.0622,0;3,3.4641,0;4,8.6603,0;1.768,6.0622,0;-1.5,.866,0;8.5,11.2583,0;-.8301,10.5622,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;6,12.6244,0;6,11.6244,0;5.5,12.1244,0;-2.8122,9.1292,0;-2.3122,9.9952,0;-2.9952,9.8122,0;3.433,4.9462,0;2.567,5.4462,0;3.567,7.1782,0;4.433,6.6782,0;.067,2.8481,0;.933,2.3481,0;6.933,9.2763,0;6.067,9.7763,0;1.1519,8.9952,0;.6519,8.1292,0;1.433,3.2141,0;.567,3.7141,0;5.567,8.9103,0;6.433,8.4103,0;1.518,7.6292,0;2.018,8.4952,0;-.433,1.9821,0;.433,1.4821,0;7.433,10.1423,0;6.567,10.6423,0;.2859,9.4952,0;-.2141,8.6292,0;3.933,5.8122,0;1.25,4.7631,0;5.75,7.3612,0;3.067,7.8122,0;-1.75,1.299,0;8.75,10.8253,0;-.3971,10.8122,0;
Duplicates	CHEMBL111655
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111655.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111655.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111655.sdf