CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06420_t0 (5833)

Formula C₂₆H₂₅IO₁₁

MW 640.38

InChIKey CIDNKDMVSINJCG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 11

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -0.1

logP 0.4398

PSA 191.05

MR 137.587

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -394.14324

PM7_Total_Energy_ev -7002.39349

PM7_Electronic_Energy_ev -66552.03115

PM7_Dipole_Debye 7.68161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -2.273

PM7_COSMO_Area_square_ang 468.42

PM7_COSMO_Volue_cubic_ang 596.78

PM7_Electron_Affinity_ev 2.273

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 6.76

PM7_Global_Hardness_ev 3.38

PM7_Global_Softness_ev 0.2958579881656805

PM7_Chemical_Potential_ev -5.653

PM7_Electronigativity_ev 5.653

PM7_Back_Donation_Energy_ev -0.845

PM7_Electrophilicity_ev 4.727279437869822

OPENEYE_Name (7~{S},9~{S})-7-[(2~{R},3~{R},4~{R},5~{R},6~{S})-4,5-dihydroxy-3-iodo-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7~{H}-tetracene-5,12-dione

SMILES c1ccc2c(c1)C(=O)c3c(c(c4c(c3O)CC(CC4OC5C(C(C(C(O5)C)O)O)I)(C(=O)CO)O)O)C2=O

Canonical_SMILES OCC(=O)[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2I)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2

InChI 1/C26H25IO11/c1-9-19(30)24(35)18(27)25(37-9)38-13-7-26(36,14(29)8-28)6-12-15(13)23(34)17-16(22(12)33)20(31)10-4-2-3-5-11(10)21(17)32/h2-5,9,13,18-19,24-25,28,30,33-36H,6-8H2,1H3

InChI_3D 1S/C26H25IO11/c1-9-19(30)24(35)18(27)25(37-9)38-13-7-26(36,14(29)8-28)6-12-15(13)23(34)17-16(22(12)33)20(31)10-4-2-3-5-11(10)21(17)32/h2-5,9,13,18-19,24-25,28,30,33-36H,6-8H2,1H3/t9-,13-,18+,19-,24-,25-,26-/m0/s1

AuxInfo 1/0/N:25,1,2,3,4,16,17,26,22,5,6,9,18,15,10,7,8,21,20,13,14,11,12,19,23,24,38,36,29,34,27,28,31,32,33,35,30,37/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOIHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s7d9;s8d10;s5s7;s6s8;;s9;;s10s17;;s19;s19;s20;s21;s15s16s17;s22;s15;d13;d14;d15;s22s23;s11;s12;s19;s20;s24;s26;s18s23;s21;s1;s2;s3;s4;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s31;s32;s33;s34;s35;s36;/rC:.0716,10.0962,0;-.7978,9.5909,0;.9468,9.601,0;-.7921,8.5904,0;.9438,8.5955,0;.075,8.0891,0;1.8188,7.0942,0;.9475,6.5874,0;2.6946,5.5884,0;1.8202,5.0861,0;2.6934,6.5985,0;.9507,5.5849,0;1.8167,8.1018,0;.0792,7.089,0;5.2872,4.3755,0;3.567,5.0879,0;2.6885,3.575,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5628,4.0775,0;-1.4725,3.1448,0;5.9274,3.6072,0;2.68,8.6066,0;-.7859,6.5873,0;5.6325,5.314,0;0,2.0104,0;3.5572,7.1025,0;.0861,5.0823,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.1569,2.4314,0;6.5676,2.839,0;1.2132,2.441,0;1.8525,.6702,0;.0687,10.5962,0;-1.2319,9.8391,0;1.3791,9.8522,0;-1.2245,8.3393,0;3.7378,5.5578,0;4.0592,5.0001,0;3.0087,3.191,0;2.3656,3.1933,0;1.3261,4.1714,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;5.5433,3.2871,0;6.3115,3.9273,0;3.5549,7.6025,0;.0876,4.5823,0;.9521,-1.8113,0;-1.9551,-1.2359,0;3.8344,2.0492,0;6.3949,2.3697,0;

Duplicates DB06420_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06420_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06420_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06420_t0.sdf

Formula	C₂₆H₂₅IO₁₁
MW	640.38
InChIKey	CIDNKDMVSINJCG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	11
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-0.1
logP	0.4398
PSA	191.05
MR	137.587
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-394.14324
PM7_Total_Energy_ev	-7002.39349
PM7_Electronic_Energy_ev	-66552.03115
PM7_Dipole_Debye	7.68161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-2.273
PM7_COSMO_Area_square_ang	468.42
PM7_COSMO_Volue_cubic_ang	596.78
PM7_Electron_Affinity_ev	2.273
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	6.76
PM7_Global_Hardness_ev	3.38
PM7_Global_Softness_ev	0.2958579881656805
PM7_Chemical_Potential_ev	-5.653
PM7_Electronigativity_ev	5.653
PM7_Back_Donation_Energy_ev	-0.845
PM7_Electrophilicity_ev	4.727279437869822
OPENEYE_Name	(7~{S},9~{S})-7-[(2~{R},3~{R},4~{R},5~{R},6~{S})-4,5-dihydroxy-3-iodo-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7~{H}-tetracene-5,12-dione
SMILES	c1ccc2c(c1)C(=O)c3c(c(c4c(c3O)CC(CC4OC5C(C(C(C(O5)C)O)O)I)(C(=O)CO)O)O)C2=O
Canonical_SMILES	OCC(=O)[C@@]1(O)C[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2I)O)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2
InChI	1/C26H25IO11/c1-9-19(30)24(35)18(27)25(37-9)38-13-7-26(36,14(29)8-28)6-12-15(13)23(34)17-16(22(12)33)20(31)10-4-2-3-5-11(10)21(17)32/h2-5,9,13,18-19,24-25,28,30,33-36H,6-8H2,1H3
InChI_3D	1S/C26H25IO11/c1-9-19(30)24(35)18(27)25(37-9)38-13-7-26(36,14(29)8-28)6-12-15(13)23(34)17-16(22(12)33)20(31)10-4-2-3-5-11(10)21(17)32/h2-5,9,13,18-19,24-25,28,30,33-36H,6-8H2,1H3/t9-,13-,18+,19-,24-,25-,26-/m0/s1
AuxInfo	1/0/N:25,1,2,3,4,16,17,26,22,5,6,9,18,15,10,7,8,21,20,13,14,11,12,19,23,24,38,36,29,34,27,28,31,32,33,35,30,37/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOIHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s7d9;s8d10;s5s7;s6s8;;s9;;s10s17;;s19;s19;s20;s21;s15s16s17;s22;s15;d13;d14;d15;s22s23;s11;s12;s19;s20;s24;s26;s18s23;s21;s1;s2;s3;s4;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;s26;s26;s31;s32;s33;s34;s35;s36;/rC:.0716,10.0962,0;-.7978,9.5909,0;.9468,9.601,0;-.7921,8.5904,0;.9438,8.5955,0;.075,8.0891,0;1.8188,7.0942,0;.9475,6.5874,0;2.6946,5.5884,0;1.8202,5.0861,0;2.6934,6.5985,0;.9507,5.5849,0;1.8167,8.1018,0;.0792,7.089,0;5.2872,4.3755,0;3.567,5.0879,0;2.6885,3.575,0;1.8182,4.0831,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.5628,4.0775,0;-1.4725,3.1448,0;5.9274,3.6072,0;2.68,8.6066,0;-.7859,6.5873,0;5.6325,5.314,0;0,2.0104,0;3.5572,7.1025,0;.0861,5.0823,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;4.1569,2.4314,0;6.5676,2.839,0;1.2132,2.441,0;1.8525,.6702,0;.0687,10.5962,0;-1.2319,9.8391,0;1.3791,9.8522,0;-1.2245,8.3393,0;3.7378,5.5578,0;4.0592,5.0001,0;3.0087,3.191,0;2.3656,3.1933,0;1.3261,4.1714,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-1.6454,3.614,0;5.5433,3.2871,0;6.3115,3.9273,0;3.5549,7.6025,0;.0876,4.5823,0;.9521,-1.8113,0;-1.9551,-1.2359,0;3.8344,2.0492,0;6.3949,2.3697,0;
Duplicates	DB06420_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06420_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06420_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06420_t0.sdf