CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15808_p0 (5193)

Formula C₂₂H₂₂N₂O₈

MW 442.42

InChIKey DUAVZCXHIINBQU-TWSYTRIPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.34

logP -0.0767

PSA 178.46

MR 108.846

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -258.71987

PM7_Total_Energy_ev -5733.02119

PM7_Electronic_Energy_ev -51143.37399

PM7_Dipole_Debye 11.61402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.374

PM7_LUMO_Energy_ev -1.444

PM7_COSMO_Area_square_ang 385.43

PM7_COSMO_Volue_cubic_ang 477.68

PM7_Electron_Affinity_ev 1.444

PM7_Ionization_Energy_ev 9.374

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -5.409

PM7_Electronigativity_ev 5.409

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 3.6894427490542245

OPENEYE_Name (4~{S},4~{a}~{S},6~{S},12~{a}~{S})-4-(dimethylamino)-3,6,10,12~{a}-tetrahydroxy-6-methyl-1,11,12-trioxo-4~{a},5-dihydro-4~{H}-tetracene-2-carboxamide

SMILES c1cc2c(c(c1)O)C(=O)C3=C(C2(C)O)CC4C(C(=C(C(=O)C4(C3=O)O)C(=O)N)O)N(C)C

Canonical_SMILES CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1CC1=C(C2=O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C

InChI 1/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/f/h23H2

InChI_3D 1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1

AuxInfo 1/1/N:20,21,22,1,2,3,15,5,10,17,6,4,8,9,16,7,11,12,13,14,18,19,23,24,29,25,30,26,27,28,31,32/E:(2,3)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s7;;d8;d9;s8;s9;s9;s10;s11;s15s16;s5s10;s12s13s17;s18;;;s14;s16s21s22;d7;d12;d13;d14;s6;s11;s18;s19;s1;s2;s3;s15;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s29;s30;s31;s32;/rC:0,1.0056,0;.8679,1.5134,0;;1.7371,0,0;1.7358,1.0056,0;.8679,-.4978,0;2.6038,-.4989,0;3.4738,-.0002,0;6.9531,-.0086,0;3.4735,1.0078,0;6.958,.9998,0;4.3422,-.5012,0;6.0765,-.5057,0;7.816,-.514,0;4.3415,1.5149,0;6.0865,1.5111,0;5.2154,1.0084,0;2.6012,1.5123,0;5.2104,0,0;1.9555,2.2759,0;6.8801,3.7877,0;8.2017,2.6681,0;7.8097,-1.514,0;7.2177,2.8464,0;2.6029,-1.4989,0;4.3423,-1.5012,0;6.0702,-1.5057,0;8.6851,-.0195,0;.8676,-1.4978,0;7.827,1.4947,0;3.724,2.8546,0;4.3456,.5022,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.019,1.897,0;4.6627,1.8981,0;5.766,1.8949,0;5.6478,.7573,0;2.3373,2.5987,0;1.5737,1.953,0;1.6326,2.6577,0;6.4095,3.6189,0;7.3508,3.9564,0;6.7113,4.2583,0;8.2908,3.1601,0;8.1125,2.1761,0;8.6937,2.5789,0;7.3751,-1.7613,0;8.2411,-1.7667,0;1.3005,-1.7479,0;8.2585,1.2421,0;3.5523,3.3242,0;3.912,.2533,0;

Duplicates ChEBI15808_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15808_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15808_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15808_p0.sdf

Formula	C₂₂H₂₂N₂O₈
MW	442.42
InChIKey	DUAVZCXHIINBQU-TWSYTRIPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.34
logP	-0.0767
PSA	178.46
MR	108.846
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-258.71987
PM7_Total_Energy_ev	-5733.02119
PM7_Electronic_Energy_ev	-51143.37399
PM7_Dipole_Debye	11.61402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.374
PM7_LUMO_Energy_ev	-1.444
PM7_COSMO_Area_square_ang	385.43
PM7_COSMO_Volue_cubic_ang	477.68
PM7_Electron_Affinity_ev	1.444
PM7_Ionization_Energy_ev	9.374
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-5.409
PM7_Electronigativity_ev	5.409
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	3.6894427490542245
OPENEYE_Name	(4~{S},4~{a}~{S},6~{S},12~{a}~{S})-4-(dimethylamino)-3,6,10,12~{a}-tetrahydroxy-6-methyl-1,11,12-trioxo-4~{a},5-dihydro-4~{H}-tetracene-2-carboxamide
SMILES	c1cc2c(c(c1)O)C(=O)C3=C(C2(C)O)CC4C(C(=C(C(=O)C4(C3=O)O)C(=O)N)O)N(C)C
Canonical_SMILES	CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1CC1=C(C2=O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C
InChI	1/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/f/h23H2
InChI_3D	1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,27,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1
AuxInfo	1/1/N:20,21,22,1,2,3,15,5,10,17,6,4,8,9,16,7,11,12,13,14,18,19,23,24,29,25,30,26,27,28,31,32/E:(2,3)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;s7;;d8;d9;s8;s9;s9;s10;s11;s15s16;s5s10;s12s13s17;s18;;;s14;s16s21s22;d7;d12;d13;d14;s6;s11;s18;s19;s1;s2;s3;s15;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s29;s30;s31;s32;/rC:0,1.0056,0;.8679,1.5134,0;;1.7371,0,0;1.7358,1.0056,0;.8679,-.4978,0;2.6038,-.4989,0;3.4738,-.0002,0;6.9531,-.0086,0;3.4735,1.0078,0;6.958,.9998,0;4.3422,-.5012,0;6.0765,-.5057,0;7.816,-.514,0;4.3415,1.5149,0;6.0865,1.5111,0;5.2154,1.0084,0;2.6012,1.5123,0;5.2104,0,0;1.9555,2.2759,0;6.8801,3.7877,0;8.2017,2.6681,0;7.8097,-1.514,0;7.2177,2.8464,0;2.6029,-1.4989,0;4.3423,-1.5012,0;6.0702,-1.5057,0;8.6851,-.0195,0;.8676,-1.4978,0;7.827,1.4947,0;3.724,2.8546,0;4.3456,.5022,0;-.4337,1.2543,0;.8679,2.0134,0;-.4327,-.2506,0;4.019,1.897,0;4.6627,1.8981,0;5.766,1.8949,0;5.6478,.7573,0;2.3373,2.5987,0;1.5737,1.953,0;1.6326,2.6577,0;6.4095,3.6189,0;7.3508,3.9564,0;6.7113,4.2583,0;8.2908,3.1601,0;8.1125,2.1761,0;8.6937,2.5789,0;7.3751,-1.7613,0;8.2411,-1.7667,0;1.3005,-1.7479,0;8.2585,1.2421,0;3.5523,3.3242,0;3.912,.2533,0;
Duplicates	ChEBI15808_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15808_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15808_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15808_p0.sdf