CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181021_s0 (96739)

Formula C₂₀H₂₂O₈

MW 390.39

InChIKey TZOHVRDKXUMVIU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.85

logP 1.8461

PSA 89.52

MR 98.033

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.02558

PM7_Total_Energy_ev -5112.18286

PM7_Electronic_Energy_ev -40138.52265

PM7_Dipole_Debye 1.52907

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -2.048

PM7_COSMO_Area_square_ang 388.57

PM7_COSMO_Volue_cubic_ang 445.04

PM7_Electron_Affinity_ev 2.048

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 6.577

PM7_Global_Hardness_ev 3.2885

PM7_Global_Softness_ev 0.3040900106431504

PM7_Chemical_Potential_ev -5.3365

PM7_Electronigativity_ev 5.3365

PM7_Back_Donation_Energy_ev -0.822125

PM7_Electrophilicity_ev 4.329972974000304

OPENEYE_Name 2,3-dimethoxy-5-[(3~{R})-6,7,8-trimethoxychroman-3-yl]-1,4-benzoquinone

SMILES c1c2c(c(c(c1OC)OC)OC)OCC(C2)C3=CC(=O)C(=C(C3=O)OC)OC

Canonical_SMILES COC1=C(OC)C(=O)C=C(C1=O)[C@@H]1COc2c(C1)cc(c(c2OC)OC)OC

InChI 1/C20H22O8/c1-23-14-7-10-6-11(9-28-16(10)20(27-5)18(14)25-3)12-8-13(21)17(24-2)19(26-4)15(12)22/h7-8,11H,6,9H2,1-5H3

InChI_3D 1S/C20H22O8/c1-23-14-7-10-6-11(9-28-16(10)20(27-5)18(14)25-3)12-8-13(21)17(24-2)19(26-4)15(12)22/h7-8,11H,6,9H2,1-5H3/t11-/m0/s1

AuxInfo 1/0/N:16,19,18,20,17,13,1,7,14,2,15,8,11,4,12,3,9,6,10,5,21,22,24,27,26,28,25,23/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;;d7;;d9;s7s9;s8s10;s2;;s8s13s14;;;;;;d11;d12;s3s14;s4s16;s5s17;s6s18;s9s19;s10s20;s1;s7;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;0,1.0057,0;4.8044,1.1127,0;4.4613,.1679,0;6.4352,.5205,0;6.0921,-.4243,0;5.7896,1.2842,0;5.1034,-.6054,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-.8639,-1.5013,0;.0014,3.0135,0;-1.732,1.0005,0;8.0641,-.0683,0;6.3991,-2.129,0;6.1309,2.2242,0;4.7621,-1.5454,0;2.6052,1.5109,0;-.8653,-.5013,0;.8676,2.5138,0;-.8675,1.5031,0;7.4196,.6963,0;6.7377,-1.188,0;.8677,-.9978,0;4.4833,1.496,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;7.6818,-.3906,0;8.4464,.2539,0;8.3863,-.4507,0;6.8696,-2.2982,0;5.9287,-1.9597,0;6.2299,-2.5994,0;

Duplicates ChEBI181021_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181021_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181021_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181021_s0.sdf

Formula	C₂₀H₂₂O₈
MW	390.39
InChIKey	TZOHVRDKXUMVIU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.85
logP	1.8461
PSA	89.52
MR	98.033
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.02558
PM7_Total_Energy_ev	-5112.18286
PM7_Electronic_Energy_ev	-40138.52265
PM7_Dipole_Debye	1.52907
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-2.048
PM7_COSMO_Area_square_ang	388.57
PM7_COSMO_Volue_cubic_ang	445.04
PM7_Electron_Affinity_ev	2.048
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	6.577
PM7_Global_Hardness_ev	3.2885
PM7_Global_Softness_ev	0.3040900106431504
PM7_Chemical_Potential_ev	-5.3365
PM7_Electronigativity_ev	5.3365
PM7_Back_Donation_Energy_ev	-0.822125
PM7_Electrophilicity_ev	4.329972974000304
OPENEYE_Name	2,3-dimethoxy-5-[(3~{R})-6,7,8-trimethoxychroman-3-yl]-1,4-benzoquinone
SMILES	c1c2c(c(c(c1OC)OC)OC)OCC(C2)C3=CC(=O)C(=C(C3=O)OC)OC
Canonical_SMILES	COC1=C(OC)C(=O)C=C(C1=O)[C@@H]1COc2c(C1)cc(c(c2OC)OC)OC
InChI	1/C20H22O8/c1-23-14-7-10-6-11(9-28-16(10)20(27-5)18(14)25-3)12-8-13(21)17(24-2)19(26-4)15(12)22/h7-8,11H,6,9H2,1-5H3
InChI_3D	1S/C20H22O8/c1-23-14-7-10-6-11(9-28-16(10)20(27-5)18(14)25-3)12-8-13(21)17(24-2)19(26-4)15(12)22/h7-8,11H,6,9H2,1-5H3/t11-/m0/s1
AuxInfo	1/0/N:16,19,18,20,17,13,1,7,14,2,15,8,11,4,12,3,9,6,10,5,21,22,24,27,26,28,25,23/rA:50cCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;d3;d4s5;;d7;;d9;s7s9;s8s10;s2;;s8s13s14;;;;;;d11;d12;s3s14;s4s16;s5s17;s6s18;s9s19;s10s20;s1;s7;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;.868,1.5138,0;0,1.0057,0;4.8044,1.1127,0;4.4613,.1679,0;6.4352,.5205,0;6.0921,-.4243,0;5.7896,1.2842,0;5.1034,-.6054,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;-.8639,-1.5013,0;.0014,3.0135,0;-1.732,1.0005,0;8.0641,-.0683,0;6.3991,-2.129,0;6.1309,2.2242,0;4.7621,-1.5454,0;2.6052,1.5109,0;-.8653,-.5013,0;.8676,2.5138,0;-.8675,1.5031,0;7.4196,.6963,0;6.7377,-1.188,0;.8677,-.9978,0;4.4833,1.496,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6497,1.4728,0;3.9696,.9156,0;3.6456,-.474,0;-.3639,-1.5005,0;-1.3639,-1.502,0;-.8631,-2.0012,0;-.2484,2.5804,0;-.4317,3.2633,0;.2513,3.4466,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;7.6818,-.3906,0;8.4464,.2539,0;8.3863,-.4507,0;6.8696,-2.2982,0;5.9287,-1.9597,0;6.2299,-2.5994,0;
Duplicates	ChEBI181021_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181021_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181021_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181021_s0.sdf