CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9470 (4321)

Formula C₂₃H₂₀O₁₁

MW 472.4

InChIKey ULHJWHCSSAEMLW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.7

logP -0.0359

PSA 176.89

MR 113.277

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.81731

PM7_Total_Energy_ev -6341.36287

PM7_Electronic_Energy_ev -54898.60756

PM7_Dipole_Debye 5.79657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -1.849

PM7_COSMO_Area_square_ang 413.98

PM7_COSMO_Volue_cubic_ang 498.49

PM7_Electron_Affinity_ev 1.849

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 7.405

PM7_Global_Hardness_ev 3.7025

PM7_Global_Softness_ev 0.2700877785280216

PM7_Chemical_Potential_ev -5.5515

PM7_Electronigativity_ev 5.5515

PM7_Back_Donation_Energy_ev -0.925625

PM7_Electrophilicity_ev 4.161938183659689

OPENEYE_Name methyl (6~{a}~{R},7~{S},10~{a}~{R})-6~{a},7,10~{a},12-tetrahydroxy-3,8-dimethoxy-1-methyl-6,10,11-trioxo-7~{H}-tetracene-2-carboxylate

SMILES c1c2cc(c(c(c2c(c3c1C(=O)C4(C(C(=CC(=O)C4(C3=O)O)OC)O)O)O)C)C(=O)OC)OC

Canonical_SMILES COC1=CC(=O)[C@@]2([C@@]([C@@H]1O)(O)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)OC)OC)O

InChI 1/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3

InChI_3D 1S/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3/t19-,22-,23-/m1/s1

AuxInfo 1/0/N:20,21,22,23,1,2,11,8,3,5,9,14,15,4,7,6,10,12,17,13,16,18,19,26,28,24,29,25,27,30,31,32,33,34/rA:54cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s3;s1;d5;;s4d7;d2s7;d4s6;;s5;s6;d11;s11;s7;s14;s13s15;s12s17s18;s8;;;;d12;d13;d15;d16;s10;s17;s18;s19;s9s21;s14s22;s16s23;s1;s2;s11;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;s29;s30;s31;/rC:2.6012,1.5123,0;.8679,1.5134,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0002,0;;.8679,-.4978,0;0,1.0056,0;2.6038,-.4989,0;6.9531,-.0086,0;4.3415,1.5149,0;4.3422,-.5012,0;6.958,.9998,0;6.0765,-.5057,0;-.8653,-.5012,0;6.0865,1.5111,0;5.2104,0,0;5.2154,1.0084,0;.8676,-1.4978,0;-.8704,2.5031,0;7.8329,2.4946,0;-1.7292,-2.0025,0;4.3398,2.5149,0;4.3423,-1.5012,0;6.0702,-1.5057,0;-1.732,-.0025,0;2.6029,-1.4989,0;5.4456,2.2787,0;4.3456,.5022,0;6.0801,.5062,0;-.8675,1.5031,0;7.827,1.4947,0;-.8639,-1.5012,0;2.5999,2.0123,0;.8679,2.0134,0;7.3845,-.2613,0;6.4097,1.8926,0;.3676,-1.4976,0;1.3676,-1.498,0;.8674,-1.9978,0;-.3704,2.5045,0;-1.3704,2.5016,0;-.8718,3.0031,0;7.3329,2.4976,0;8.3329,2.4917,0;7.8358,2.9946,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;3.0357,-1.7493,0;5.6178,2.7481,0;3.912,.2533,0;6.5138,.7551,0;

Duplicates ChEBI9470

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9470.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9470.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9470.sdf

Formula	C₂₃H₂₀O₁₁
MW	472.4
InChIKey	ULHJWHCSSAEMLW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.7
logP	-0.0359
PSA	176.89
MR	113.277
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.81731
PM7_Total_Energy_ev	-6341.36287
PM7_Electronic_Energy_ev	-54898.60756
PM7_Dipole_Debye	5.79657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-1.849
PM7_COSMO_Area_square_ang	413.98
PM7_COSMO_Volue_cubic_ang	498.49
PM7_Electron_Affinity_ev	1.849
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	7.405
PM7_Global_Hardness_ev	3.7025
PM7_Global_Softness_ev	0.2700877785280216
PM7_Chemical_Potential_ev	-5.5515
PM7_Electronigativity_ev	5.5515
PM7_Back_Donation_Energy_ev	-0.925625
PM7_Electrophilicity_ev	4.161938183659689
OPENEYE_Name	methyl (6~{a}~{R},7~{S},10~{a}~{R})-6~{a},7,10~{a},12-tetrahydroxy-3,8-dimethoxy-1-methyl-6,10,11-trioxo-7~{H}-tetracene-2-carboxylate
SMILES	c1c2cc(c(c(c2c(c3c1C(=O)C4(C(C(=CC(=O)C4(C3=O)O)OC)O)O)O)C)C(=O)OC)OC
Canonical_SMILES	COC1=CC(=O)[C@@]2([C@@]([C@@H]1O)(O)C(=O)c1c(C2=O)c(O)c2c(c1)cc(c(c2C)C(=O)OC)OC)O
InChI	1/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3
InChI_3D	1S/C23H20O11/c1-8-14-9(6-11(32-2)15(8)21(29)34-4)5-10-16(17(14)25)20(28)22(30)13(24)7-12(33-3)19(27)23(22,31)18(10)26/h5-7,19,25,27,30-31H,1-4H3/t19-,22-,23-/m1/s1
AuxInfo	1/0/N:20,21,22,23,1,2,11,8,3,5,9,14,15,4,7,6,10,12,17,13,16,18,19,26,28,24,29,25,27,30,31,32,33,34/rA:54cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s3;s1;d5;;s4d7;d2s7;d4s6;;s5;s6;d11;s11;s7;s14;s13s15;s12s17s18;s8;;;;d12;d13;d15;d16;s10;s17;s18;s19;s9s21;s14s22;s16s23;s1;s2;s11;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s28;s29;s30;s31;/rC:2.6012,1.5123,0;.8679,1.5134,0;1.7358,1.0056,0;1.7371,0,0;3.4735,1.0078,0;3.4738,-.0002,0;;.8679,-.4978,0;0,1.0056,0;2.6038,-.4989,0;6.9531,-.0086,0;4.3415,1.5149,0;4.3422,-.5012,0;6.958,.9998,0;6.0765,-.5057,0;-.8653,-.5012,0;6.0865,1.5111,0;5.2104,0,0;5.2154,1.0084,0;.8676,-1.4978,0;-.8704,2.5031,0;7.8329,2.4946,0;-1.7292,-2.0025,0;4.3398,2.5149,0;4.3423,-1.5012,0;6.0702,-1.5057,0;-1.732,-.0025,0;2.6029,-1.4989,0;5.4456,2.2787,0;4.3456,.5022,0;6.0801,.5062,0;-.8675,1.5031,0;7.827,1.4947,0;-.8639,-1.5012,0;2.5999,2.0123,0;.8679,2.0134,0;7.3845,-.2613,0;6.4097,1.8926,0;.3676,-1.4976,0;1.3676,-1.498,0;.8674,-1.9978,0;-.3704,2.5045,0;-1.3704,2.5016,0;-.8718,3.0031,0;7.3329,2.4976,0;8.3329,2.4917,0;7.8358,2.9946,0;-1.4786,-2.4351,0;-1.9798,-1.5698,0;-2.1619,-2.2531,0;3.0357,-1.7493,0;5.6178,2.7481,0;3.912,.2533,0;6.5138,.7551,0;
Duplicates	ChEBI9470
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9470.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9470.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9470.sdf