CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106847_p0 (7265)

Formula C₂₂H₂₈N₄O₅

MW 428.49

InChIKey KWAZOPYMFGJFGI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 15

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 9

HB_Donor 7

HB_Acceptor 5

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -0.8

logP 1.083

PSA 142.95

MR 117.152

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.77992

PM7_Total_Energy_ev -5300.56348

PM7_Electronic_Energy_ev -43321.70306

PM7_Dipole_Debye 4.92091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.677

PM7_LUMO_Energy_ev -1.681

PM7_COSMO_Area_square_ang 458.69

PM7_COSMO_Volue_cubic_ang 502.7

PM7_Electron_Affinity_ev 1.681

PM7_Ionization_Energy_ev 7.677

PM7_Energy_Gap_ev 5.996

PM7_Global_Hardness_ev 2.998

PM7_Global_Softness_ev 0.333555703802535

PM7_Chemical_Potential_ev -4.679

PM7_Electronigativity_ev 4.679

PM7_Back_Donation_Energy_ev -0.7495

PM7_Electrophilicity_ev 3.6512743495663775

OPENEYE_Name 5-hydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione

SMILES c1cc2c(c(c1)O)C(=O)c3c(c(ccc3NCCNCCO)NCCNCCO)C2=O

Canonical_SMILES OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)cccc1O)NCCNCCO

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

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

AuxInfo 1/0/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/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s30;s31;/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;-2.5968,-2.4967,0;-2.5962,3.5134,0;-3.4627,-1.9964,0;-3.4622,3.0134,0;.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;-4.3286,-1.4961,0;-4.3283,2.5134,0;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;-2.847,-2.9296,0;-2.3467,-2.0637,0;-2.8462,3.9464,0;-2.3462,3.0804,0;-3.2126,-1.5635,0;-3.7129,-2.4293,0;-3.2122,2.5804,0;-3.7122,3.4464,0;1.3005,-1.7479,0;1.3009,2.7634,0;-1.7311,-3.497,0;-1.7302,4.5134,0;3.9063,2.7641,0;-4.3284,-.9961,0;-4.3283,2.0134,0;

Duplicates CHEMBL106847_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106847_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106847_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106847_p0.sdf

Formula	C₂₂H₂₈N₄O₅
MW	428.49
InChIKey	KWAZOPYMFGJFGI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	15
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	9
HB_Donor	7
HB_Acceptor	5
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-0.8
logP	1.083
PSA	142.95
MR	117.152
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.77992
PM7_Total_Energy_ev	-5300.56348
PM7_Electronic_Energy_ev	-43321.70306
PM7_Dipole_Debye	4.92091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.677
PM7_LUMO_Energy_ev	-1.681
PM7_COSMO_Area_square_ang	458.69
PM7_COSMO_Volue_cubic_ang	502.7
PM7_Electron_Affinity_ev	1.681
PM7_Ionization_Energy_ev	7.677
PM7_Energy_Gap_ev	5.996
PM7_Global_Hardness_ev	2.998
PM7_Global_Softness_ev	0.333555703802535
PM7_Chemical_Potential_ev	-4.679
PM7_Electronigativity_ev	4.679
PM7_Back_Donation_Energy_ev	-0.7495
PM7_Electrophilicity_ev	3.6512743495663775
OPENEYE_Name	5-hydroxy-1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
SMILES	c1cc2c(c(c1)O)C(=O)c3c(c(ccc3NCCNCCO)NCCNCCO)C2=O
Canonical_SMILES	OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)cccc1O)NCCNCCO
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
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
AuxInfo	1/0/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/rA:59nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s29;s30;s31;/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;-2.5968,-2.4967,0;-2.5962,3.5134,0;-3.4627,-1.9964,0;-3.4622,3.0134,0;.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;-4.3286,-1.4961,0;-4.3283,2.5134,0;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;-2.847,-2.9296,0;-2.3467,-2.0637,0;-2.8462,3.9464,0;-2.3462,3.0804,0;-3.2126,-1.5635,0;-3.7129,-2.4293,0;-3.2122,2.5804,0;-3.7122,3.4464,0;1.3005,-1.7479,0;1.3009,2.7634,0;-1.7311,-3.497,0;-1.7302,4.5134,0;3.9063,2.7641,0;-4.3284,-.9961,0;-4.3283,2.0134,0;
Duplicates	CHEMBL106847_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106847_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106847_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106847_p0.sdf