CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191411 (105225)

Formula C₂₀H₁₂O₆

MW 348.31

InChIKey YMGOOHXUOWZQOE-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 -115.36774

PM7_Total_Energy_ev -4387.61228

PM7_Electronic_Energy_ev -32211.2813

PM7_Dipole_Debye 5.07301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.875

PM7_LUMO_Energy_ev -1.415

PM7_COSMO_Area_square_ang 320.5

PM7_COSMO_Volue_cubic_ang 364.21

PM7_Electron_Affinity_ev 1.415

PM7_Ionization_Energy_ev 8.875

PM7_Energy_Gap_ev 7.46

PM7_Global_Hardness_ev 3.73

PM7_Global_Softness_ev 0.2680965147453083

PM7_Chemical_Potential_ev -5.145

PM7_Electronigativity_ev 5.145

PM7_Back_Donation_Energy_ev -0.9325

PM7_Electrophilicity_ev 3.5483947721179625

OPENEYE_Name 5-(1,3-benzodioxol-5-yl)-8~{H}-isobenzofuro[6,5-f][1,3]benzodioxol-6-one

SMILES c1cc2c(cc1c3c4cc5c(cc4cc6c3C(=O)OC6)OCO5)OCO2

Canonical_SMILES O=C1OCc2c1c(c1ccc3c(c1)OCO3)c1c(c2)cc2c(c1)OCO2

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

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

AuxInfo 1/0/N:1,2,3,6,4,5,18,19,20,9,7,12,8,13,16,14,15,10,11,17,21,26,22,25,23,24/rA:38nCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;;d3s4;s5s7;s1d6;d8s9;s10;s3d11;s2;d4;d5s14;s6d13;s11;s12;;;d17;s13s19;s14s20;s15s20;s16s19;s17s18;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;/rC:-5.027,3.2886,0;-5.029,4.2943,0;-4.162,-.9852,0;-2.4289,-.9912,0;-2.4204,1.0264,0;-3.2907,3.2819,0;-3.2957,-.4858,0;-3.2914,.523,0;-4.1578,2.7824,0;-4.162,1.0324,0;-5.0327,.5285,0;-5.0327,-.4858,0;-4.1533,4.7887,0;-1.5555,-.4928,0;-1.5481,.5155,0;-3.283,4.2819,0;-5.9974,.8422,0;-5.9975,-.7992,0;-2.9381,5.8745,0;;-6.3063,1.7933,0;-3.94,5.7729,0;-.5987,-.8115,0;-.5868,.82,0;-2.532,4.9529,0;-6.5938,.0214,0;-5.4602,3.039,0;-5.4611,4.5459,0;-4.1615,-1.4852,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-2.8588,3.03,0;-5.7941,-1.256,0;-6.4305,-1.0492,0;-3.0403,6.3639,0;-2.462,6.0272,0;.374,.3319,0;.3691,-.3373,0;

Duplicates ChEBI191411

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191411.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191411.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191411.sdf

Formula	C₂₀H₁₂O₆
MW	348.31
InChIKey	YMGOOHXUOWZQOE-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	-115.36774
PM7_Total_Energy_ev	-4387.61228
PM7_Electronic_Energy_ev	-32211.2813
PM7_Dipole_Debye	5.07301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.875
PM7_LUMO_Energy_ev	-1.415
PM7_COSMO_Area_square_ang	320.5
PM7_COSMO_Volue_cubic_ang	364.21
PM7_Electron_Affinity_ev	1.415
PM7_Ionization_Energy_ev	8.875
PM7_Energy_Gap_ev	7.46
PM7_Global_Hardness_ev	3.73
PM7_Global_Softness_ev	0.2680965147453083
PM7_Chemical_Potential_ev	-5.145
PM7_Electronigativity_ev	5.145
PM7_Back_Donation_Energy_ev	-0.9325
PM7_Electrophilicity_ev	3.5483947721179625
OPENEYE_Name	5-(1,3-benzodioxol-5-yl)-8~{H}-isobenzofuro[6,5-f][1,3]benzodioxol-6-one
SMILES	c1cc2c(cc1c3c4cc5c(cc4cc6c3C(=O)OC6)OCO5)OCO2
Canonical_SMILES	O=C1OCc2c1c(c1ccc3c(c1)OCO3)c1c(c2)cc2c(c1)OCO2
InChI	1/C20H12O6/c21-20-19-12(7-22-20)3-11-5-16-17(26-9-25-16)6-13(11)18(19)10-1-2-14-15(4-10)24-8-23-14/h1-6H,7-9H2
InChI_3D	1S/C20H12O6/c21-20-19-12(7-22-20)3-11-5-16-17(26-9-25-16)6-13(11)18(19)10-1-2-14-15(4-10)24-8-23-14/h1-6H,7-9H2
AuxInfo	1/0/N:1,2,3,6,4,5,18,19,20,9,7,12,8,13,16,14,15,10,11,17,21,26,22,25,23,24/rA:38nCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:d1;;;;;d3s4;s5s7;s1d6;d8s9;s10;s3d11;s2;d4;d5s14;s6d13;s11;s12;;;d17;s13s19;s14s20;s15s20;s16s19;s17s18;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;/rC:-5.027,3.2886,0;-5.029,4.2943,0;-4.162,-.9852,0;-2.4289,-.9912,0;-2.4204,1.0264,0;-3.2907,3.2819,0;-3.2957,-.4858,0;-3.2914,.523,0;-4.1578,2.7824,0;-4.162,1.0324,0;-5.0327,.5285,0;-5.0327,-.4858,0;-4.1533,4.7887,0;-1.5555,-.4928,0;-1.5481,.5155,0;-3.283,4.2819,0;-5.9974,.8422,0;-5.9975,-.7992,0;-2.9381,5.8745,0;;-6.3063,1.7933,0;-3.94,5.7729,0;-.5987,-.8115,0;-.5868,.82,0;-2.532,4.9529,0;-6.5938,.0214,0;-5.4602,3.039,0;-5.4611,4.5459,0;-4.1615,-1.4852,0;-2.4312,-1.4912,0;-2.419,1.5264,0;-2.8588,3.03,0;-5.7941,-1.256,0;-6.4305,-1.0492,0;-3.0403,6.3639,0;-2.462,6.0272,0;.374,.3319,0;.3691,-.3373,0;
Duplicates	ChEBI191411
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191411.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191411.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191411.sdf