CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106847_p7 (7266)

Formula C₂₂H₂₉N₄O₅

MW 429.5

InChIKey KWAZOPYMFGJFGI-NUQNFFIQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 15

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 9

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -0.26

logP -1.7512

PSA 152.11

MR 119.668

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.47809

PM7_Total_Energy_ev -5305.48936

PM7_Electronic_Energy_ev -45602.16251

PM7_Dipole_Debye 28.28315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.78

PM7_LUMO_Energy_ev -4.13

PM7_COSMO_Area_square_ang 445.39

PM7_COSMO_Volue_cubic_ang 508.88

PM7_Electron_Affinity_ev 4.13

PM7_Ionization_Energy_ev 8.78

PM7_Energy_Gap_ev 4.65

PM7_Global_Hardness_ev 2.325

PM7_Global_Softness_ev 0.43010752688172044

PM7_Chemical_Potential_ev -6.455

PM7_Electronigativity_ev 6.455

PM7_Back_Donation_Energy_ev -0.58125

PM7_Electrophilicity_ev 8.96065053763441

OPENEYE_Name 5,8-bis[2-(2-hydroxyethylammonio)ethylamino]-9,10-dioxo-anthracen-1-olate

SMILES c1cc2c(c(c1)[O-])C(=O)c3c(c(ccc3NCC[NH2+]CCO)NCC[NH2+]CCO)C2=O

Canonical_SMILES OCC[NH2+]CCNc1ccc(c2c1C(=O)c1c(C2=O)cccc1O)NCC[NH2+]CCO

InChI 1/C22H28N4O5/c27-12-10-23-6-8-25-15-4-5-16(26-9-7-24-11-13-28)20-19(15)21(30)14-2-1-3-17(29)18(14)22(20)31/h1-5,23-29H,6-13H2/p+1/fC22H29N4O5/h29h,23-24H/q+1

InChI_3D 1S/C22H28N4O5/c27-12-10-23-6-8-25-15-4-5-16(26-9-7-24-11-13-28)20-19(15)21(30)14-2-1-3-17(29)18(14)22(20)31/h1-5,23-29H,6-13H2/p+2

AuxInfo 1/1/N:1,2,5,3,4,17,18,15,16,19,20,21,22,6,10,11,12,9,7,8,13,14,25,26,23,24,30,31,29,27,28/F:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s7;d6;s3d7;s4d8;d5s9;s6s7;s8s9;;;s15;s16;;;s19;s20;s10s15;s11s16;s17s19;s18s20;d13;d14;s12;s21;s22;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s30;s31;s25;s26;/rC:5.2158,.0003,0;4.3422,-.5013,0;;0,1.0056,0;5.2154,1.0084,0;3.4738,-.0003,0;1.7371,0,0;1.7358,1.0056,0;3.4735,1.0078,0;.8679,-.4978,0;.8679,1.5134,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;.0014,-1.9975,0;.0019,3.0134,0;-.8648,-2.4972,0;-.8642,3.5134,0;-2.5972,-3.4967,0;-2.5962,4.5134,0;-3.4634,-3.9964,0;-3.4622,5.0134,0;.8676,-1.4978,0;.8679,2.5134,0;-1.731,-2.997,0;-1.7302,4.0134,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3398,2.5149,0;-4.3295,-4.4961,0;-4.3283,5.5134,0;5.6486,-.2501,0;4.3417,-1.0013,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,1.2581,0;.2513,-2.4306,0;-.2485,-1.5644,0;.2519,3.4464,0;-.2481,2.5804,0;-1.1147,-2.0641,0;-.6149,-2.9303,0;-1.1142,3.0804,0;-.6142,3.9464,0;-2.3473,-3.9298,0;-2.847,-3.0636,0;-2.3462,4.9464,0;-2.8462,4.0804,0;-3.7132,-3.5633,0;-3.2135,-4.4295,0;-3.7122,4.5804,0;-3.2122,5.4464,0;1.3005,-1.7479,0;1.3009,2.7634,0;-1.9808,-2.5639,0;-1.9802,3.5804,0;-4.7625,-4.246,0;-4.7613,5.2634,0;-1.4811,-3.4301,0;-1.4802,4.4464,0;

Duplicates CHEMBL106847_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106847_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106847_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106847_p7.sdf

Formula	C₂₂H₂₉N₄O₅
MW	429.5
InChIKey	KWAZOPYMFGJFGI-NUQNFFIQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	15
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	9
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-0.26
logP	-1.7512
PSA	152.11
MR	119.668
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.47809
PM7_Total_Energy_ev	-5305.48936
PM7_Electronic_Energy_ev	-45602.16251
PM7_Dipole_Debye	28.28315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.78
PM7_LUMO_Energy_ev	-4.13
PM7_COSMO_Area_square_ang	445.39
PM7_COSMO_Volue_cubic_ang	508.88
PM7_Electron_Affinity_ev	4.13
PM7_Ionization_Energy_ev	8.78
PM7_Energy_Gap_ev	4.65
PM7_Global_Hardness_ev	2.325
PM7_Global_Softness_ev	0.43010752688172044
PM7_Chemical_Potential_ev	-6.455
PM7_Electronigativity_ev	6.455
PM7_Back_Donation_Energy_ev	-0.58125
PM7_Electrophilicity_ev	8.96065053763441
OPENEYE_Name	5,8-bis[2-(2-hydroxyethylammonio)ethylamino]-9,10-dioxo-anthracen-1-olate
SMILES	c1cc2c(c(c1)[O-])C(=O)c3c(c(ccc3NCC[NH2+]CCO)NCC[NH2+]CCO)C2=O
Canonical_SMILES	OCC[NH2+]CCNc1ccc(c2c1C(=O)c1c(C2=O)cccc1O)NCC[NH2+]CCO
InChI	1/C22H28N4O5/c27-12-10-23-6-8-25-15-4-5-16(26-9-7-24-11-13-28)20-19(15)21(30)14-2-1-3-17(29)18(14)22(20)31/h1-5,23-29H,6-13H2/p+1/fC22H29N4O5/h29h,23-24H/q+1
InChI_3D	1S/C22H28N4O5/c27-12-10-23-6-8-25-15-4-5-16(26-9-7-24-11-13-28)20-19(15)21(30)14-2-1-3-17(29)18(14)22(20)31/h1-5,23-29H,6-13H2/p+2
AuxInfo	1/1/N:1,2,5,3,4,17,18,15,16,19,20,21,22,6,10,11,12,9,7,8,13,14,25,26,23,24,30,31,29,27,28/F:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNN+N+OOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;;s7;d6;s3d7;s4d8;d5s9;s6s7;s8s9;;;s15;s16;;;s19;s20;s10s15;s11s16;s17s19;s18s20;d13;d14;s12;s21;s22;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s30;s31;s25;s26;/rC:5.2158,.0003,0;4.3422,-.5013,0;;0,1.0056,0;5.2154,1.0084,0;3.4738,-.0003,0;1.7371,0,0;1.7358,1.0056,0;3.4735,1.0078,0;.8679,-.4978,0;.8679,1.5134,0;4.3415,1.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;.0014,-1.9975,0;.0019,3.0134,0;-.8648,-2.4972,0;-.8642,3.5134,0;-2.5972,-3.4967,0;-2.5962,4.5134,0;-3.4634,-3.9964,0;-3.4622,5.0134,0;.8676,-1.4978,0;.8679,2.5134,0;-1.731,-2.997,0;-1.7302,4.0134,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3398,2.5149,0;-4.3295,-4.4961,0;-4.3283,5.5134,0;5.6486,-.2501,0;4.3417,-1.0013,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,1.2581,0;.2513,-2.4306,0;-.2485,-1.5644,0;.2519,3.4464,0;-.2481,2.5804,0;-1.1147,-2.0641,0;-.6149,-2.9303,0;-1.1142,3.0804,0;-.6142,3.9464,0;-2.3473,-3.9298,0;-2.847,-3.0636,0;-2.3462,4.9464,0;-2.8462,4.0804,0;-3.7132,-3.5633,0;-3.2135,-4.4295,0;-3.7122,4.5804,0;-3.2122,5.4464,0;1.3005,-1.7479,0;1.3009,2.7634,0;-1.9808,-2.5639,0;-1.9802,3.5804,0;-4.7625,-4.246,0;-4.7613,5.2634,0;-1.4811,-3.4301,0;-1.4802,4.4464,0;
Duplicates	CHEMBL106847_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106847_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106847_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106847_p7.sdf