CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04975_t0 (5305)

Formula C₂₂H₂₈N₄O₆

MW 444.49

InChIKey YZBAXVICWUUHGG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.69

logP 1.7742

PSA 139.12

MR 117.456

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.19636

PM7_Total_Energy_ev -5592.12758

PM7_Electronic_Energy_ev -48161.72728

PM7_Dipole_Debye 1.7879

PM7_Point_Group C2

PM7_HOMO_Energy_ev -7.841

PM7_LUMO_Energy_ev -1.921

PM7_COSMO_Area_square_ang 449.89

PM7_COSMO_Volue_cubic_ang 509.68

PM7_Electron_Affinity_ev 1.921

PM7_Ionization_Energy_ev 7.841

PM7_Energy_Gap_ev 5.92

PM7_Global_Hardness_ev 2.96

PM7_Global_Softness_ev 0.33783783783783783

PM7_Chemical_Potential_ev -4.881

PM7_Electronigativity_ev 4.881

PM7_Back_Donation_Energy_ev -0.74

PM7_Electrophilicity_ev 4.024351520270271

OPENEYE_Name 2-[[4-[2-[dimethyl(oxido)ammonio]ethylamino]-5,8-dihydroxy-9,10-dioxo-1-anthryl]amino]-~{N},~{N}-dimethyl-ethanamine oxide

SMILES c1cc(c2c(c1NCC[N+](C)(C)[O-])C(=O)c3c(c(ccc3O)O)C2=O)NCC[N+](C)(C)[O-]

Canonical_SMILES O=C1c2c(NCC[N+](O)(C)C)ccc(c2C(=O)c2c1c(O)ccc2O)NCC[N+](O)(C)C

InChI 1/C22H28N4O6/c1-25(2,31)11-9-23-13-5-6-14(24-10-12-26(3,4)32)18-17(13)21(29)19-15(27)7-8-16(28)20(19)22(18)30/h5-8,23-24,27-28H,9-12H2,1-4H3

InChI_3D 1S/C22H28N4O6/c1-25(2,31)11-9-23-13-5-6-14(24-10-12-26(3,4)32)18-17(13)21(29)19-15(27)7-8-16(28)20(19)22(18)30/h5-8,31-32H,9-12H2,1-4H3,(H2-2,23,24,27,28,29,30)/p+2

AuxInfo 1/0/N:15,16,17,18,1,2,3,4,19,20,21,22,9,10,11,12,5,6,7,8,13,14,23,24,25,26,31,32,29,30,27,28/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)/CRV:25+1,26+1,31-1,32-1/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNN+N+O-O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s5;;s7;s1d5;s2d6;s3d7;s4d8;s5s7;s6s8;;;;;;;s19;s20;s9s19;s10s20;s15s16s21;s17s18s22;s25;s26;d13;d14;s11;s12;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;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;-2.2309,-2.8808,0;-2.5974,-4.2467,0;-2.2302,3.1474,0;-2.5962,4.5134,0;.0011,-2.7475,0;.0019,3.0134,0;-.865,-3.2472,0;-.8642,3.5134,0;.8673,-2.2478,0;.8679,2.5134,0;-1.7312,-3.747,0;-1.7302,4.0134,0;-1.2315,-4.6131,0;-1.2302,4.8794,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3412,-1.5013,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,-.2501,0;5.6486,1.2581,0;-1.7979,-2.6309,0;-2.664,-3.1306,0;-2.4808,-2.4477,0;-2.3476,-4.6798,0;-2.8473,-3.8136,0;-3.0305,-4.4965,0;-1.7972,2.8974,0;-2.6632,3.3974,0;-2.4802,2.7144,0;-2.8462,4.0804,0;-2.3462,4.9464,0;-3.0292,4.7634,0;.251,-3.1806,0;-.2487,-2.3144,0;.2519,3.4464,0;-.2481,2.5804,0;-1.1149,-2.8141,0;-.6152,-3.6803,0;-.6142,3.9464,0;-1.1142,3.0804,0;1.3003,-2.4979,0;1.3009,2.7634,0;4.7739,-1.7517,0;3.9063,2.7641,0;

Duplicates DB04975_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04975_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04975_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04975_t0.sdf

Formula	C₂₂H₂₈N₄O₆
MW	444.49
InChIKey	YZBAXVICWUUHGG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.69
logP	1.7742
PSA	139.12
MR	117.456
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.19636
PM7_Total_Energy_ev	-5592.12758
PM7_Electronic_Energy_ev	-48161.72728
PM7_Dipole_Debye	1.7879
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-7.841
PM7_LUMO_Energy_ev	-1.921
PM7_COSMO_Area_square_ang	449.89
PM7_COSMO_Volue_cubic_ang	509.68
PM7_Electron_Affinity_ev	1.921
PM7_Ionization_Energy_ev	7.841
PM7_Energy_Gap_ev	5.92
PM7_Global_Hardness_ev	2.96
PM7_Global_Softness_ev	0.33783783783783783
PM7_Chemical_Potential_ev	-4.881
PM7_Electronigativity_ev	4.881
PM7_Back_Donation_Energy_ev	-0.74
PM7_Electrophilicity_ev	4.024351520270271
OPENEYE_Name	2-[[4-[2-[dimethyl(oxido)ammonio]ethylamino]-5,8-dihydroxy-9,10-dioxo-1-anthryl]amino]-~{N},~{N}-dimethyl-ethanamine oxide
SMILES	c1cc(c2c(c1NCC[N+](C)(C)[O-])C(=O)c3c(c(ccc3O)O)C2=O)NCC[N+](C)(C)[O-]
Canonical_SMILES	O=C1c2c(NCC[N+](O)(C)C)ccc(c2C(=O)c2c1c(O)ccc2O)NCC[N+](O)(C)C
InChI	1/C22H28N4O6/c1-25(2,31)11-9-23-13-5-6-14(24-10-12-26(3,4)32)18-17(13)21(29)19-15(27)7-8-16(28)20(19)22(18)30/h5-8,23-24,27-28H,9-12H2,1-4H3
InChI_3D	1S/C22H28N4O6/c1-25(2,31)11-9-23-13-5-6-14(24-10-12-26(3,4)32)18-17(13)21(29)19-15(27)7-8-16(28)20(19)22(18)30/h5-8,31-32H,9-12H2,1-4H3,(H2-2,23,24,27,28,29,30)/p+2
AuxInfo	1/0/N:15,16,17,18,1,2,3,4,19,20,21,22,9,10,11,12,5,6,7,8,13,14,23,24,25,26,31,32,29,30,27,28/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)/CRV:25+1,26+1,31-1,32-1/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNN+N+O-O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s5;;s7;s1d5;s2d6;s3d7;s4d8;s5s7;s6s8;;;;;;;s19;s20;s9s19;s10s20;s15s16s21;s17s18s22;s25;s26;d13;d14;s11;s12;s1;s2;s3;s4;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;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;-2.2309,-2.8808,0;-2.5974,-4.2467,0;-2.2302,3.1474,0;-2.5962,4.5134,0;.0011,-2.7475,0;.0019,3.0134,0;-.865,-3.2472,0;-.8642,3.5134,0;.8673,-2.2478,0;.8679,2.5134,0;-1.7312,-3.747,0;-1.7302,4.0134,0;-1.2315,-4.6131,0;-1.2302,4.8794,0;2.6028,-1.4989,0;2.5985,2.5123,0;4.3412,-1.5013,0;4.3398,2.5149,0;-.4327,-.2506,0;-.4337,1.2543,0;5.6486,-.2501,0;5.6486,1.2581,0;-1.7979,-2.6309,0;-2.664,-3.1306,0;-2.4808,-2.4477,0;-2.3476,-4.6798,0;-2.8473,-3.8136,0;-3.0305,-4.4965,0;-1.7972,2.8974,0;-2.6632,3.3974,0;-2.4802,2.7144,0;-2.8462,4.0804,0;-2.3462,4.9464,0;-3.0292,4.7634,0;.251,-3.1806,0;-.2487,-2.3144,0;.2519,3.4464,0;-.2481,2.5804,0;-1.1149,-2.8141,0;-.6152,-3.6803,0;-.6142,3.9464,0;-1.1142,3.0804,0;1.3003,-2.4979,0;1.3009,2.7634,0;4.7739,-1.7517,0;3.9063,2.7641,0;
Duplicates	DB04975_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04975_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04975_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04975_t0.sdf