CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107913_p7 (8469)

Formula C₂₂H₂₄N₆O₆

MW 468.47

InChIKey HCKQDKCGOQBZHM-GLSAPPNQNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -1.67

logP -2.017

PSA 205.82

MR 121.536

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.18378

PM7_Total_Energy_ev -5901.36773

PM7_Electronic_Energy_ev -49592.28404

PM7_Dipole_Debye 26.3304

PM7_Point_Group C2

PM7_HOMO_Energy_ev -12.508

PM7_LUMO_Energy_ev -5.424

PM7_COSMO_Area_square_ang 468.64

PM7_COSMO_Volue_cubic_ang 517.86

PM7_Electron_Affinity_ev 5.424

PM7_Ionization_Energy_ev 12.508

PM7_Energy_Gap_ev 7.084

PM7_Global_Hardness_ev 3.542

PM7_Global_Softness_ev 0.282326369282891

PM7_Chemical_Potential_ev -8.966

PM7_Electronigativity_ev 8.966

PM7_Back_Donation_Energy_ev -0.8855

PM7_Electrophilicity_ev 11.347989271597967

OPENEYE_Name [2-[[2-[[4-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-9,10-dioxo-1-anthryl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]ammonium

SMILES c1ccc2c(c1)C(=O)c3c(c(ccc3NC(=O)CNC(=O)C[NH3+])NC(=O)CNC(=O)C[NH3+])C2=O

Canonical_SMILES [NH3+]CC(=O)NCC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)CNC(=O)C[NH3+]

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)/p+2/fC22H24N6O6/h23-28H/q+2

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)/p+2

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:58nCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;s24;/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;3.4729,3.0134,0;6.0701,-4.5031,0;2.6025,5.5119,0;5.2056,-3.0022,0;3.4712,4.0134,0;6.9367,-4.004,0;2.6008,6.5119,0;7.8032,-3.5049,0;2.5991,7.5119,0;4.3412,-1.5013,0;4.3398,2.5149,0;5.2046,-4.0022,0;3.4694,5.0134,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0732,-1.5031,0;2.6077,2.5119,0;6.0691,-5.5031,0;1.7374,5.0104,0;-.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;2.9712,4.0125,0;3.9712,4.0143,0;6.6871,-3.5707,0;7.1862,-4.4372,0;2.1008,6.511,0;3.1008,6.5128,0;7.5537,-3.0716,0;8.0528,-3.9381,0;2.0991,7.511,0;3.0991,7.5128,0;3.9079,-1.7509,0;4.7723,2.7656,0;4.7713,-4.2517,0;3.902,5.2641,0;8.2365,-3.2553,0;2.5982,8.0119,0;

Duplicates CHEMBL107913_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107913_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107913_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107913_p7.sdf

Formula	C₂₂H₂₄N₆O₆
MW	468.47
InChIKey	HCKQDKCGOQBZHM-GLSAPPNQNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-1.67
logP	-2.017
PSA	205.82
MR	121.536
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.18378
PM7_Total_Energy_ev	-5901.36773
PM7_Electronic_Energy_ev	-49592.28404
PM7_Dipole_Debye	26.3304
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-12.508
PM7_LUMO_Energy_ev	-5.424
PM7_COSMO_Area_square_ang	468.64
PM7_COSMO_Volue_cubic_ang	517.86
PM7_Electron_Affinity_ev	5.424
PM7_Ionization_Energy_ev	12.508
PM7_Energy_Gap_ev	7.084
PM7_Global_Hardness_ev	3.542
PM7_Global_Softness_ev	0.282326369282891
PM7_Chemical_Potential_ev	-8.966
PM7_Electronigativity_ev	8.966
PM7_Back_Donation_Energy_ev	-0.8855
PM7_Electrophilicity_ev	11.347989271597967
OPENEYE_Name	[2-[[2-[[4-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-9,10-dioxo-1-anthryl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]ammonium
SMILES	c1ccc2c(c1)C(=O)c3c(c(ccc3NC(=O)CNC(=O)C[NH3+])NC(=O)CNC(=O)C[NH3+])C2=O
Canonical_SMILES	[NH3+]CC(=O)NCC(=O)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)CNC(=O)C[NH3+]
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)/p+2/fC22H24N6O6/h23-28H/q+2
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)/p+2
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:58nCCCCCCCCCCCCCCCCCCCCCCN+N+NNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;s24;/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;3.4729,3.0134,0;6.0701,-4.5031,0;2.6025,5.5119,0;5.2056,-3.0022,0;3.4712,4.0134,0;6.9367,-4.004,0;2.6008,6.5119,0;7.8032,-3.5049,0;2.5991,7.5119,0;4.3412,-1.5013,0;4.3398,2.5149,0;5.2046,-4.0022,0;3.4694,5.0134,0;2.6028,-1.4989,0;2.5985,2.5123,0;6.0732,-1.5031,0;2.6077,2.5119,0;6.0691,-5.5031,0;1.7374,5.0104,0;-.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;2.9712,4.0125,0;3.9712,4.0143,0;6.6871,-3.5707,0;7.1862,-4.4372,0;2.1008,6.511,0;3.1008,6.5128,0;7.5537,-3.0716,0;8.0528,-3.9381,0;2.0991,7.511,0;3.0991,7.5128,0;3.9079,-1.7509,0;4.7723,2.7656,0;4.7713,-4.2517,0;3.902,5.2641,0;8.2365,-3.2553,0;2.5982,8.0119,0;
Duplicates	CHEMBL107913_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107913_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107913_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107913_p7.sdf