CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31238 (9224)

Formula C₂₀H₁₄O₇

MW 366.33

InChIKey JEHSMJTYFMMHKE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 2.7079

PSA 80.29

MR 92.389

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.58026

PM7_Total_Energy_ev -4709.49929

PM7_Electronic_Energy_ev -35468.99562

PM7_Dipole_Debye 5.39138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev -1.339

PM7_COSMO_Area_square_ang 340.09

PM7_COSMO_Volue_cubic_ang 391.97

PM7_Electron_Affinity_ev 1.339

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -5.2695

PM7_Electronigativity_ev 5.2695

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 3.532327979900776

OPENEYE_Name (6~{R})-6',7'-dimethoxyspiro[benzo[f][1,3]benzodioxole-6,3'-isobenzofuran]-1',5-dione

SMILES c1cc(c(c2c1C3(C=Cc4cc5c(cc4C3=O)OCO5)OC2=O)OC)OC

Canonical_SMILES COc1c(OC)ccc2c1C(=O)O[C@@]12C=Cc2c(C1=O)cc1c(c2)OCO1

InChI 1/C20H14O7/c1-23-13-4-3-12-16(17(13)24-2)19(22)27-20(12)6-5-10-7-14-15(26-9-25-14)8-11(10)18(20)21/h3-8H,9H2,1-2H3

InChI_3D 1S/C20H14O7/c1-23-13-4-3-12-16(17(13)24-2)19(22)27-20(12)6-5-10-7-14-15(26-9-25-14)8-11(10)18(20)21/h3-8H,9H2,1-2H3/t20-/m1/s1

AuxInfo 1/0/N:19,20,1,2,13,14,3,4,17,5,6,8,11,9,10,7,12,15,16,18,21,22,26,27,23,24,25/rA:41cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;d3;d4s5;;s1d7;s3;s4d9;s2;s7d11;s5;d13;s6;s7;;s8s14s15;;;d15;d16;s9s17;s10s17;s16s18;s11s19;s12s20;s1;s2;s3;s4;s13;s14;s17;s17;s19;s19;s19;s20;s20;s20;/rC:;-.5,.866,0;1.0454,-3.6776,0;-.4409,-2.3393,0;1.2533,-2.6994,0;.5102,-2.0303,0;1.5,.866,0;1,0,0;.0943,-3.9866,0;-.6488,-3.3175,0;0,1.7321,0;1,1.7321,0;2.2044,-2.3904,0;2.4123,-1.4123,0;.7181,-1.0522,0;2.4781,.6581,0;-1.3069,-4.7956,0;1.6691,-.7431,0;-1.5,2.5981,0;2.5,2.5981,0;-.0251,-.383,0;3.2213,1.3272,0;-.3124,-4.9001,0;-1.5148,-3.8175,0;2.5827,-.3364,0;-.5,2.5981,0;1.5,2.5981,0;-.25,-.433,0;-1,.866,0;1.417,-4.0122,0;-.8125,-2.0048,0;2.5759,-2.725,0;2.8878,-1.2578,0;-1.3069,-5.2956,0;-1.8042,-4.8479,0;-1.5,2.0981,0;-2,2.5981,0;-1.5,3.0981,0;2.5,2.0981,0;2.5,3.0981,0;3,2.5981,0;

Duplicates ChEBI31238

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31238.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31238.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31238.sdf

Formula	C₂₀H₁₄O₇
MW	366.33
InChIKey	JEHSMJTYFMMHKE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	2.7079
PSA	80.29
MR	92.389
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.58026
PM7_Total_Energy_ev	-4709.49929
PM7_Electronic_Energy_ev	-35468.99562
PM7_Dipole_Debye	5.39138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	-1.339
PM7_COSMO_Area_square_ang	340.09
PM7_COSMO_Volue_cubic_ang	391.97
PM7_Electron_Affinity_ev	1.339
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-5.2695
PM7_Electronigativity_ev	5.2695
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	3.532327979900776
OPENEYE_Name	(6~{R})-6',7'-dimethoxyspiro[benzo[f][1,3]benzodioxole-6,3'-isobenzofuran]-1',5-dione
SMILES	c1cc(c(c2c1C3(C=Cc4cc5c(cc4C3=O)OCO5)OC2=O)OC)OC
Canonical_SMILES	COc1c(OC)ccc2c1C(=O)O[C@@]12C=Cc2c(C1=O)cc1c(c2)OCO1
InChI	1/C20H14O7/c1-23-13-4-3-12-16(17(13)24-2)19(22)27-20(12)6-5-10-7-14-15(26-9-25-14)8-11(10)18(20)21/h3-8H,9H2,1-2H3
InChI_3D	1S/C20H14O7/c1-23-13-4-3-12-16(17(13)24-2)19(22)27-20(12)6-5-10-7-14-15(26-9-25-14)8-11(10)18(20)21/h3-8H,9H2,1-2H3/t20-/m1/s1
AuxInfo	1/0/N:19,20,1,2,13,14,3,4,17,5,6,8,11,9,10,7,12,15,16,18,21,22,26,27,23,24,25/rA:41cCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:d1;;;d3;d4s5;;s1d7;s3;s4d9;s2;s7d11;s5;d13;s6;s7;;s8s14s15;;;d15;d16;s9s17;s10s17;s16s18;s11s19;s12s20;s1;s2;s3;s4;s13;s14;s17;s17;s19;s19;s19;s20;s20;s20;/rC:;-.5,.866,0;1.0454,-3.6776,0;-.4409,-2.3393,0;1.2533,-2.6994,0;.5102,-2.0303,0;1.5,.866,0;1,0,0;.0943,-3.9866,0;-.6488,-3.3175,0;0,1.7321,0;1,1.7321,0;2.2044,-2.3904,0;2.4123,-1.4123,0;.7181,-1.0522,0;2.4781,.6581,0;-1.3069,-4.7956,0;1.6691,-.7431,0;-1.5,2.5981,0;2.5,2.5981,0;-.0251,-.383,0;3.2213,1.3272,0;-.3124,-4.9001,0;-1.5148,-3.8175,0;2.5827,-.3364,0;-.5,2.5981,0;1.5,2.5981,0;-.25,-.433,0;-1,.866,0;1.417,-4.0122,0;-.8125,-2.0048,0;2.5759,-2.725,0;2.8878,-1.2578,0;-1.3069,-5.2956,0;-1.8042,-4.8479,0;-1.5,2.0981,0;-2,2.5981,0;-1.5,3.0981,0;2.5,2.0981,0;2.5,3.0981,0;3,2.5981,0;
Duplicates	ChEBI31238
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31238.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31238.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31238.sdf