CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01204_p0 (1408)

Formula C₂₂H₂₈N₄O₆

MW 444.49

InChIKey KKZJGLLVHKMTCM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 10

HB_Donor 8

HB_Acceptor 6

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -1.69

logP 0.7886

PSA 163.18

MR 119.175

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.05365

PM7_Total_Energy_ev -5596.01223

PM7_Electronic_Energy_ev -46257.95314

PM7_Dipole_Debye 6.82437

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -7.769

PM7_LUMO_Energy_ev -1.857

PM7_COSMO_Area_square_ang 464.83

PM7_COSMO_Volue_cubic_ang 506.07

PM7_Electron_Affinity_ev 1.857

PM7_Ionization_Energy_ev 7.769

PM7_Energy_Gap_ev 5.912

PM7_Global_Hardness_ev 2.956

PM7_Global_Softness_ev 0.3382949932341001

PM7_Chemical_Potential_ev -4.813

PM7_Electronigativity_ev 4.813

PM7_Back_Donation_Energy_ev -0.739

PM7_Electrophilicity_ev 3.9182965155615697

OPENEYE_Name 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione

SMILES c1cc(c2c(c1NCCNCCO)C(=O)c3c(c(ccc3O)O)C2=O)NCCNCCO

Canonical_SMILES OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCNCCO

InChI 1/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2

InChI_3D 1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2

AuxInfo 1/0/N:1,2,3,4,17,18,15,16,19,20,21,22,9,10,11,12,5,6,7,8,13,14,25,26,23,24,31,32,29,30,27,28/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)/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s5;;s7;s1d5;s2d6;s3d7;s4d8;s5s7;s6s8;;;s15;s16;;;s19;s20;s9s15;s10s16;s17s19;s18s20;d13;d14;s11;s12;s21;s22;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s30;s31;s32;/rC:;0,1.0056,0;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;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;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;4.3412,-1.5013,0;4.3398,2.5149,0;-4.3286,-1.4961,0;-4.3283,2.5134,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,-.2501,0;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;4.7739,-1.7517,0;3.9063,2.7641,0;-4.3284,-.9961,0;-4.3283,2.0134,0;

Duplicates DB01204_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01204_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01204_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01204_p0.sdf

Formula	C₂₂H₂₈N₄O₆
MW	444.49
InChIKey	KKZJGLLVHKMTCM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	10
HB_Donor	8
HB_Acceptor	6
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-1.69
logP	0.7886
PSA	163.18
MR	119.175
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.05365
PM7_Total_Energy_ev	-5596.01223
PM7_Electronic_Energy_ev	-46257.95314
PM7_Dipole_Debye	6.82437
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-7.769
PM7_LUMO_Energy_ev	-1.857
PM7_COSMO_Area_square_ang	464.83
PM7_COSMO_Volue_cubic_ang	506.07
PM7_Electron_Affinity_ev	1.857
PM7_Ionization_Energy_ev	7.769
PM7_Energy_Gap_ev	5.912
PM7_Global_Hardness_ev	2.956
PM7_Global_Softness_ev	0.3382949932341001
PM7_Chemical_Potential_ev	-4.813
PM7_Electronigativity_ev	4.813
PM7_Back_Donation_Energy_ev	-0.739
PM7_Electrophilicity_ev	3.9182965155615697
OPENEYE_Name	1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
SMILES	c1cc(c2c(c1NCCNCCO)C(=O)c3c(c(ccc3O)O)C2=O)NCCNCCO
Canonical_SMILES	OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCNCCO
InChI	1/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
InChI_3D	1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
AuxInfo	1/0/N:1,2,3,4,17,18,15,16,19,20,21,22,9,10,11,12,5,6,7,8,13,14,25,26,23,24,31,32,29,30,27,28/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)/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s5;;s7;s1d5;s2d6;s3d7;s4d8;s5s7;s6s8;;;s15;s16;;;s19;s20;s9s15;s10s16;s17s19;s18s20;d13;d14;s11;s12;s21;s22;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s29;s30;s31;s32;/rC:;0,1.0056,0;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;.8679,-.4978,0;.8679,1.5134,0;4.3422,-.5013,0;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;4.3412,-1.5013,0;4.3398,2.5149,0;-4.3286,-1.4961,0;-4.3283,2.5134,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,-.2501,0;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;4.7739,-1.7517,0;3.9063,2.7641,0;-4.3284,-.9961,0;-4.3283,2.0134,0;
Duplicates	DB01204_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01204_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01204_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01204_p0.sdf