CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191856 (105595)

Formula C₂₀H₁₂O₆

MW 348.31

InChIKey JUBRYHUFFFYTGR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 26

Number_Rings 6

Number_Bonds 43

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.68

logP 3.6346

PSA 63.22

MR 90.8345

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.38371

PM7_Total_Energy_ev -4387.6255

PM7_Electronic_Energy_ev -32661.83917

PM7_Dipole_Debye 5.74668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -1.422

PM7_COSMO_Area_square_ang 318.76

PM7_COSMO_Volue_cubic_ang 363.9

PM7_Electron_Affinity_ev 1.422

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 7.273

PM7_Global_Hardness_ev 3.6365

PM7_Global_Softness_ev 0.27498968788670425

PM7_Chemical_Potential_ev -5.0585

PM7_Electronigativity_ev 5.0585

PM7_Back_Donation_Energy_ev -0.909125

PM7_Electrophilicity_ev 3.5182761240203493

OPENEYE_Name 10-(1,3-benzodioxol-5-yl)-9~{H}-isobenzofuro[5,6-e][1,3]benzodioxol-7-one

SMILES c1cc2c(c3c1cc4c(c3c5ccc6c(c5)OCO6)COC4=O)OCO2

Canonical_SMILES O=C1OCc2c1cc1ccc3c(c1c2c1ccc2c(c1)OCO2)OCO3

InChI 1/C20H12O6/c21-20-12-5-10-2-4-15-19(26-9-24-15)18(10)17(13(12)7-22-20)11-1-3-14-16(6-11)25-8-23-14/h1-6H,7-9H2

InChI_3D 1S/C20H12O6/c21-20-12-5-10-2-4-15-19(26-9-24-15)18(10)17(13(12)7-22-20)11-1-3-14-16(6-11)25-8-23-14/h1-6H,7-9H2

AuxInfo 1/0/N:2,1,4,3,5,6,18,19,20,7,9,11,12,14,13,15,10,8,16,17,21,26,23,22,24,25/rA:38nCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s7;s2d6;d8s9;s5;s10d11;s3;s4;s6d14;s8d13;s11;s12;;;d17;s13s20;s14s19;s15s19;s16s20;s17s18;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;/rC:-2.3768,-4.3841,0;;-1.5101,-4.8829,0;.868,.5079,0;-3.245,-2.8854,0;.868,-1.5037,0;-2.3782,-3.3841,0;-1.5129,-2.8829,0;0,-1.0058,0;-1.5143,-1.8829,0;-3.2464,-1.8854,0;-2.381,-1.3841,0;-.6448,-4.3817,0;1.736,0,0;1.736,-1.0071,0;-.6462,-3.3817,0;-3.9904,-1.2173,0;-2.5903,-.4063,0;3.2858,-.5036,0;.8934,-3.8796,0;-4.9683,-1.4265,0;.3067,-4.6894,0;2.6938,.311,0;2.6938,-1.3184,0;.3044,-3.0714,0;-3.585,-.3031,0;-2.8095,-4.6347,0;-.4337,.2487,0;-1.5094,-5.3829,0;.868,1.0079,0;-3.6776,-3.136,0;.8677,-2.0037,0;-2.591,.0937,0;-2.0931,-.3533,0;3.6573,-.169,0;3.6574,-.8382,0;1.2645,-3.5445,0;1.2654,-4.2136,0;

Duplicates ChEBI191856

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191856.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191856.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191856.sdf

Formula	C₂₀H₁₂O₆
MW	348.31
InChIKey	JUBRYHUFFFYTGR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	26
Number_Rings	6
Number_Bonds	43
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.68
logP	3.6346
PSA	63.22
MR	90.8345
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.38371
PM7_Total_Energy_ev	-4387.6255
PM7_Electronic_Energy_ev	-32661.83917
PM7_Dipole_Debye	5.74668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-1.422
PM7_COSMO_Area_square_ang	318.76
PM7_COSMO_Volue_cubic_ang	363.9
PM7_Electron_Affinity_ev	1.422
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	7.273
PM7_Global_Hardness_ev	3.6365
PM7_Global_Softness_ev	0.27498968788670425
PM7_Chemical_Potential_ev	-5.0585
PM7_Electronigativity_ev	5.0585
PM7_Back_Donation_Energy_ev	-0.909125
PM7_Electrophilicity_ev	3.5182761240203493
OPENEYE_Name	10-(1,3-benzodioxol-5-yl)-9~{H}-isobenzofuro[5,6-e][1,3]benzodioxol-7-one
SMILES	c1cc2c(c3c1cc4c(c3c5ccc6c(c5)OCO6)COC4=O)OCO2
Canonical_SMILES	O=C1OCc2c1cc1ccc3c(c1c2c1ccc2c(c1)OCO2)OCO3
InChI	1/C20H12O6/c21-20-12-5-10-2-4-15-19(26-9-24-15)18(10)17(13(12)7-22-20)11-1-3-14-16(6-11)25-8-23-14/h1-6H,7-9H2
InChI_3D	1S/C20H12O6/c21-20-12-5-10-2-4-15-19(26-9-24-15)18(10)17(13(12)7-22-20)11-1-3-14-16(6-11)25-8-23-14/h1-6H,7-9H2
AuxInfo	1/0/N:2,1,4,3,5,6,18,19,20,7,9,11,12,14,13,15,10,8,16,17,21,26,23,22,24,25/rA:38nCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s7;s2d6;d8s9;s5;s10d11;s3;s4;s6d14;s8d13;s11;s12;;;d17;s13s20;s14s19;s15s19;s16s20;s17s18;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;/rC:-2.3768,-4.3841,0;;-1.5101,-4.8829,0;.868,.5079,0;-3.245,-2.8854,0;.868,-1.5037,0;-2.3782,-3.3841,0;-1.5129,-2.8829,0;0,-1.0058,0;-1.5143,-1.8829,0;-3.2464,-1.8854,0;-2.381,-1.3841,0;-.6448,-4.3817,0;1.736,0,0;1.736,-1.0071,0;-.6462,-3.3817,0;-3.9904,-1.2173,0;-2.5903,-.4063,0;3.2858,-.5036,0;.8934,-3.8796,0;-4.9683,-1.4265,0;.3067,-4.6894,0;2.6938,.311,0;2.6938,-1.3184,0;.3044,-3.0714,0;-3.585,-.3031,0;-2.8095,-4.6347,0;-.4337,.2487,0;-1.5094,-5.3829,0;.868,1.0079,0;-3.6776,-3.136,0;.8677,-2.0037,0;-2.591,.0937,0;-2.0931,-.3533,0;3.6573,-.169,0;3.6574,-.8382,0;1.2645,-3.5445,0;1.2654,-4.2136,0;
Duplicates	ChEBI191856
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191856.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191856.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191856.sdf