CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178128 (94286)

Formula C₂₀H₁₀O₆

MW 346.3

InChIKey YSWLZVWSHJYBPI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 2.4088

PSA 108.74

MR 90.418

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.70772

PM7_Total_Energy_ev -4361.66519

PM7_Electronic_Energy_ev -31215.41398

PM7_Dipole_Debye 0.16554

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.834

PM7_LUMO_Energy_ev -2.322

PM7_COSMO_Area_square_ang 322.77

PM7_COSMO_Volue_cubic_ang 364.18

PM7_Electron_Affinity_ev 2.322

PM7_Ionization_Energy_ev 9.834

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -6.078

PM7_Electronigativity_ev 6.078

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 4.917742811501597

OPENEYE_Name 8-hydroxy-2-(8-hydroxy-1,4-dioxo-2-naphthyl)naphthalene-1,4-dione

SMILES c1cc2c(c(c1)O)C(=O)C(=CC2=O)C3=CC(=O)c4cccc(c4C3=O)O

Canonical_SMILES O=C1C=C(C(=O)c2c1cccc2O)C1=CC(=O)c2c(C1=O)c(O)ccc2

InChI 1/C20H10O6/c21-13-5-1-3-9-15(23)7-11(19(25)17(9)13)12-8-16(24)10-4-2-6-14(22)18(10)20(12)26/h1-8,21-22H

InChI_3D 1S/C20H10O6/c21-13-5-1-3-9-15(23)7-11(19(25)17(9)13)12-8-16(24)10-4-2-6-14(22)18(10)20(12)26/h1-8,21-22H

AuxInfo 1/0/N:1,2,3,4,5,6,13,14,7,8,19,20,11,12,15,16,9,10,17,18,25,26,21,22,23,24/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)/rA:36nCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;d8;d5s9;d6s10;;;s7s13;s8s14;s9;s10;d13s17;d14s18s19;d15;d16;d17;d18;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s25;s26;/rC:;7.8129,2.516,0;.8679,-.4978,0;6.945,3.0138,0;0,1.0057,0;7.8129,1.5103,0;1.7371,0,0;6.0758,2.516,0;1.7358,1.0057,0;6.0771,1.5103,0;.8679,1.5135,0;6.945,1.0025,0;3.4748,.0022,0;4.3381,2.5138,0;2.6038,-.4989,0;5.2091,3.0149,0;2.6012,1.5124,0;5.2117,1.0036,0;3.4735,1.0079,0;4.3394,1.5081,0;2.6037,-1.4989,0;5.2092,4.0149,0;2.5985,2.5124,0;5.2144,.0036,0;.8679,2.5135,0;6.945,.0025,0;-.4327,-.2506,0;8.2455,2.7667,0;.8677,-.9978,0;6.9452,3.5138,0;-.4337,1.2544,0;8.2466,1.2616,0;3.9078,-.2479,0;3.9051,2.7639,0;.4349,2.7635,0;7.378,-.2475,0;

Duplicates ChEBI178128

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178128.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178128.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178128.sdf

Formula	C₂₀H₁₀O₆
MW	346.3
InChIKey	YSWLZVWSHJYBPI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	2.4088
PSA	108.74
MR	90.418
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.70772
PM7_Total_Energy_ev	-4361.66519
PM7_Electronic_Energy_ev	-31215.41398
PM7_Dipole_Debye	0.16554
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.834
PM7_LUMO_Energy_ev	-2.322
PM7_COSMO_Area_square_ang	322.77
PM7_COSMO_Volue_cubic_ang	364.18
PM7_Electron_Affinity_ev	2.322
PM7_Ionization_Energy_ev	9.834
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-6.078
PM7_Electronigativity_ev	6.078
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	4.917742811501597
OPENEYE_Name	8-hydroxy-2-(8-hydroxy-1,4-dioxo-2-naphthyl)naphthalene-1,4-dione
SMILES	c1cc2c(c(c1)O)C(=O)C(=CC2=O)C3=CC(=O)c4cccc(c4C3=O)O
Canonical_SMILES	O=C1C=C(C(=O)c2c1cccc2O)C1=CC(=O)c2c(C1=O)c(O)ccc2
InChI	1/C20H10O6/c21-13-5-1-3-9-15(23)7-11(19(25)17(9)13)12-8-16(24)10-4-2-6-14(22)18(10)20(12)26/h1-8,21-22H
InChI_3D	1S/C20H10O6/c21-13-5-1-3-9-15(23)7-11(19(25)17(9)13)12-8-16(24)10-4-2-6-14(22)18(10)20(12)26/h1-8,21-22H
AuxInfo	1/0/N:1,2,3,4,5,6,13,14,7,8,19,20,11,12,15,16,9,10,17,18,25,26,21,22,23,24/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)/rA:36nCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d7;d8;d5s9;d6s10;;;s7s13;s8s14;s9;s10;d13s17;d14s18s19;d15;d16;d17;d18;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s25;s26;/rC:;7.8129,2.516,0;.8679,-.4978,0;6.945,3.0138,0;0,1.0057,0;7.8129,1.5103,0;1.7371,0,0;6.0758,2.516,0;1.7358,1.0057,0;6.0771,1.5103,0;.8679,1.5135,0;6.945,1.0025,0;3.4748,.0022,0;4.3381,2.5138,0;2.6038,-.4989,0;5.2091,3.0149,0;2.6012,1.5124,0;5.2117,1.0036,0;3.4735,1.0079,0;4.3394,1.5081,0;2.6037,-1.4989,0;5.2092,4.0149,0;2.5985,2.5124,0;5.2144,.0036,0;.8679,2.5135,0;6.945,.0025,0;-.4327,-.2506,0;8.2455,2.7667,0;.8677,-.9978,0;6.9452,3.5138,0;-.4337,1.2544,0;8.2466,1.2616,0;3.9078,-.2479,0;3.9051,2.7639,0;.4349,2.7635,0;7.378,-.2475,0;
Duplicates	ChEBI178128
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178128.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178128.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178128.sdf