CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107913_p0 (8468)

Formula C₂₂H₂₂N₆O₆

MW 466.45

InChIKey HCKQDKCGOQBZHM-VLAUTSIDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.67

logP 0.8172

PSA 202.58

MR 119.021

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.37644

PM7_Total_Energy_ev -5888.87863

PM7_Electronic_Energy_ev -49193.51522

PM7_Dipole_Debye 4.11964

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.912

PM7_LUMO_Energy_ev -2.124

PM7_COSMO_Area_square_ang 461.54

PM7_COSMO_Volue_cubic_ang 520.93

PM7_Electron_Affinity_ev 2.124

PM7_Ionization_Energy_ev 8.912

PM7_Energy_Gap_ev 6.788

PM7_Global_Hardness_ev 3.394

PM7_Global_Softness_ev 0.2946375957572186

PM7_Chemical_Potential_ev -5.518

PM7_Electronigativity_ev 5.518

PM7_Back_Donation_Energy_ev -0.8485

PM7_Electrophilicity_ev 4.485610489098409

OPENEYE_Name 2-amino-~{N}-[2-[[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-9,10-dioxo-1-anthryl]amino]-2-oxo-ethyl]acetamide

SMILES c1ccc2c(c1)C(=O)c3c(c(ccc3NC(=O)CNC(=O)CN)NC(=O)CNC(=O)CN)C2=O

Canonical_SMILES NCC(=O)NCC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)CNC(=O)CN

InChI 1/C22H22N6O6/c23-7-15(29)25-9-17(31)27-13-5-6-14(28-18(32)10-26-16(30)8-24)20-19(13)21(33)11-3-1-2-4-12(11)22(20)34/h1-6H,7-10,23-24H2,(H,25,29)(H,26,30)(H,27,31)(H,28,32)/f/h25-28H

InChI_3D 1S/C22H22N6O6/c23-7-15(29)25-9-17(31)27-13-5-6-14(28-18(32)10-26-16(30)8-24)20-19(13)21(33)11-3-1-2-4-12(11)22(20)34/h1-6H,7-10,23-24H2,(H,25,29)(H,26,30)(H,27,31)(H,28,32)

AuxInfo 1/1/N:1,2,3,4,5,6,21,22,19,20,7,8,11,12,17,18,15,16,9,10,13,14,23,24,27,28,25,26,33,34,31,32,29,30/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)/gE:(1,2)(3,4)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;s9;s5d9;s6d10;s7s9;s8s10;;;;;s15;s16;s17;s18;s21;s22;s11s15;s12s16;s17s19;s18s20;d13;d14;d15;d16;d17;d18;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;5.2158,.0003,0;5.2154,1.0084,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3422,-.5013,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;5.2067,-2.0022,0;5.2049,3.0164,0;6.0701,-4.5031,0;6.0666,5.5179,0;5.2056,-3.0022,0;5.2032,4.0164,0;6.0691,-5.5031,0;6.0649,6.5179,0;6.0681,-6.5031,0;6.0632,7.5179,0;4.3412,-1.5013,0;4.3398,2.5149,0;5.2046,-4.0022,0;5.2015,5.0164,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0732,-1.5031,0;6.0718,2.5179,0;6.9367,-4.004,0;6.9335,5.0194,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;5.6486,-.2501,0;5.6486,1.2581,0;5.7056,-3.0027,0;4.7056,-3.0017,0;5.7032,4.0173,0;4.7032,4.0155,0;6.5691,-5.5036,0;5.5691,-5.5026,0;6.5649,6.5188,0;5.5649,6.517,0;6.5008,-6.7535,0;5.6348,-6.7526,0;6.4958,7.7686,0;5.6297,7.7671,0;3.9079,-1.7509,0;3.9063,2.7641,0;4.7713,-4.2517,0;4.768,5.2656,0;

Duplicates CHEMBL107913_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107913_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107913_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107913_p0.sdf

Formula	C₂₂H₂₂N₆O₆
MW	466.45
InChIKey	HCKQDKCGOQBZHM-VLAUTSIDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.67
logP	0.8172
PSA	202.58
MR	119.021
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.37644
PM7_Total_Energy_ev	-5888.87863
PM7_Electronic_Energy_ev	-49193.51522
PM7_Dipole_Debye	4.11964
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.912
PM7_LUMO_Energy_ev	-2.124
PM7_COSMO_Area_square_ang	461.54
PM7_COSMO_Volue_cubic_ang	520.93
PM7_Electron_Affinity_ev	2.124
PM7_Ionization_Energy_ev	8.912
PM7_Energy_Gap_ev	6.788
PM7_Global_Hardness_ev	3.394
PM7_Global_Softness_ev	0.2946375957572186
PM7_Chemical_Potential_ev	-5.518
PM7_Electronigativity_ev	5.518
PM7_Back_Donation_Energy_ev	-0.8485
PM7_Electrophilicity_ev	4.485610489098409
OPENEYE_Name	2-amino-~{N}-[2-[[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]-9,10-dioxo-1-anthryl]amino]-2-oxo-ethyl]acetamide
SMILES	c1ccc2c(c1)C(=O)c3c(c(ccc3NC(=O)CNC(=O)CN)NC(=O)CNC(=O)CN)C2=O
Canonical_SMILES	NCC(=O)NCC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)CNC(=O)CN
InChI	1/C22H22N6O6/c23-7-15(29)25-9-17(31)27-13-5-6-14(28-18(32)10-26-16(30)8-24)20-19(13)21(33)11-3-1-2-4-12(11)22(20)34/h1-6H,7-10,23-24H2,(H,25,29)(H,26,30)(H,27,31)(H,28,32)/f/h25-28H
InChI_3D	1S/C22H22N6O6/c23-7-15(29)25-9-17(31)27-13-5-6-14(28-18(32)10-26-16(30)8-24)20-19(13)21(33)11-3-1-2-4-12(11)22(20)34/h1-6H,7-10,23-24H2,(H,25,29)(H,26,30)(H,27,31)(H,28,32)
AuxInfo	1/1/N:1,2,3,4,5,6,21,22,19,20,7,8,11,12,17,18,15,16,9,10,13,14,23,24,27,28,25,26,33,34,31,32,29,30/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)/gE:(1,2)(3,4)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3;d4s7;;s9;s5d9;s6d10;s7s9;s8s10;;;;;s15;s16;s17;s18;s21;s22;s11s15;s12s16;s17s19;s18s20;d13;d14;d15;d16;d17;d18;s1;s2;s3;s4;s5;s6;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;5.2158,.0003,0;5.2154,1.0084,0;1.7371,0,0;1.7358,1.0056,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3422,-.5013,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;5.2067,-2.0022,0;5.2049,3.0164,0;6.0701,-4.5031,0;6.0666,5.5179,0;5.2056,-3.0022,0;5.2032,4.0164,0;6.0691,-5.5031,0;6.0649,6.5179,0;6.0681,-6.5031,0;6.0632,7.5179,0;4.3412,-1.5013,0;4.3398,2.5149,0;5.2046,-4.0022,0;5.2015,5.0164,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0732,-1.5031,0;6.0718,2.5179,0;6.9367,-4.004,0;6.9335,5.0194,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;5.6486,-.2501,0;5.6486,1.2581,0;5.7056,-3.0027,0;4.7056,-3.0017,0;5.7032,4.0173,0;4.7032,4.0155,0;6.5691,-5.5036,0;5.5691,-5.5026,0;6.5649,6.5188,0;5.5649,6.517,0;6.5008,-6.7535,0;5.6348,-6.7526,0;6.4958,7.7686,0;5.6297,7.7671,0;3.9079,-1.7509,0;3.9063,2.7641,0;4.7713,-4.2517,0;4.768,5.2656,0;
Duplicates	CHEMBL107913_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107913_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107913_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107913_p0.sdf