CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185792 (100383)

Formula C₂₀H₁₄O₇

MW 366.33

InChIKey SUNDAONUHLDQBY-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 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.9521

PSA 80.27

MR 96.739

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.24479

PM7_Total_Energy_ev -4708.90104

PM7_Electronic_Energy_ev -34869.46183

PM7_Dipole_Debye 3.89753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -1.051

PM7_COSMO_Area_square_ang 350.19

PM7_COSMO_Volue_cubic_ang 390.05

PM7_Electron_Affinity_ev 1.051

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 7.632

PM7_Global_Hardness_ev 3.816

PM7_Global_Softness_ev 0.2620545073375262

PM7_Chemical_Potential_ev -4.867

PM7_Electronigativity_ev 4.867

PM7_Back_Donation_Energy_ev -0.954

PM7_Electrophilicity_ev 3.1037328354297693

OPENEYE_Name 9-methoxy-6-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-7-one

SMILES c1coc2c1cc3c(c2OC)oc(=O)c(c3)c4cc5c(cc4OC)OCO5

Canonical_SMILES COc1cc2OCOc2cc1c1cc2cc3ccoc3c(c2oc1=O)OC

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

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

AuxInfo 1/0/N:19,20,1,5,2,15,3,4,18,6,7,8,16,13,10,11,9,12,14,17,21,26,27,22,24,25,23/rA:41nCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1;s1d2;s2;d3;s6;s3;s4d10;d7;d4s8;d9s12;s7;s8d15;s16;;;;d17;s5s9;s12s17;s10s18;s11s18;s13s19;s14s20;s1;s2;s3;s4;s5;s15;s18;s18;s19;s19;s19;s20;s20;s20;/rC:4.4354,-.3289,0;2.6096,-.5114,0;-.8706,-1.5013,0;-2.6047,-.4817,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;-.8685,-.4956,0;3.483,.9962,0;-1.7484,-1.9921,0;-2.6166,-1.4817,0;1.7427,.9968,0;-1.7356,.0142,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;-2.9681,-3.0729,0;-2.5918,1.5198,0;1.7428,3.0019,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;-1.9658,-2.9754,0;-3.3704,-2.1495,0;-1.729,1.0141,0;2.6093,2.5028,0;4.5875,-.8052,0;2.609,-1.0114,0;-.4396,-1.7547,0;-3.0356,-.2281,0;5.5324,.4813,0;.8593,-1.0044,0;-2.868,-3.5627,0;-3.4448,-3.2236,0;-2.8446,1.0884,0;-2.3389,1.9511,0;-3.0231,1.7726,0;1.4932,2.5687,0;1.9923,3.4352,0;1.3095,3.2515,0;

Duplicates ChEBI185792

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185792.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185792.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185792.sdf

Formula	C₂₀H₁₄O₇
MW	366.33
InChIKey	SUNDAONUHLDQBY-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	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.9521
PSA	80.27
MR	96.739
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.24479
PM7_Total_Energy_ev	-4708.90104
PM7_Electronic_Energy_ev	-34869.46183
PM7_Dipole_Debye	3.89753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-1.051
PM7_COSMO_Area_square_ang	350.19
PM7_COSMO_Volue_cubic_ang	390.05
PM7_Electron_Affinity_ev	1.051
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	7.632
PM7_Global_Hardness_ev	3.816
PM7_Global_Softness_ev	0.2620545073375262
PM7_Chemical_Potential_ev	-4.867
PM7_Electronigativity_ev	4.867
PM7_Back_Donation_Energy_ev	-0.954
PM7_Electrophilicity_ev	3.1037328354297693
OPENEYE_Name	9-methoxy-6-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-7-one
SMILES	c1coc2c1cc3c(c2OC)oc(=O)c(c3)c4cc5c(cc4OC)OCO5
Canonical_SMILES	COc1cc2OCOc2cc1c1cc2cc3ccoc3c(c2oc1=O)OC
InChI	1/C20H14O7/c1-22-14-8-16-15(25-9-26-16)7-12(14)13-6-11-5-10-3-4-24-17(10)19(23-2)18(11)27-20(13)21/h3-8H,9H2,1-2H3
InChI_3D	1S/C20H14O7/c1-22-14-8-16-15(25-9-26-16)7-12(14)13-6-11-5-10-3-4-24-17(10)19(23-2)18(11)27-20(13)21/h3-8H,9H2,1-2H3
AuxInfo	1/0/N:19,20,1,5,2,15,3,4,18,6,7,8,16,13,10,11,9,12,14,17,21,26,27,22,24,25,23/rA:41nCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;;d1;s1d2;s2;d3;s6;s3;s4d10;d7;d4s8;d9s12;s7;s8d15;s16;;;;d17;s5s9;s12s17;s10s18;s11s18;s13s19;s14s20;s1;s2;s3;s4;s5;s15;s18;s18;s19;s19;s19;s20;s20;s20;/rC:4.4354,-.3289,0;2.6096,-.5114,0;-.8706,-1.5013,0;-2.6047,-.4817,0;5.0324,.4839,0;3.4778,-.0124,0;1.7424,-.0104,0;-.8685,-.4956,0;3.483,.9962,0;-1.7484,-1.9921,0;-2.6166,-1.4817,0;1.7427,.9968,0;-1.7356,.0142,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;-2.9681,-3.0729,0;-2.5918,1.5198,0;1.7428,3.0019,0;-.8597,1.5079,0;4.4438,1.3027,0;.8737,1.5068,0;-1.9658,-2.9754,0;-3.3704,-2.1495,0;-1.729,1.0141,0;2.6093,2.5028,0;4.5875,-.8052,0;2.609,-1.0114,0;-.4396,-1.7547,0;-3.0356,-.2281,0;5.5324,.4813,0;.8593,-1.0044,0;-2.868,-3.5627,0;-3.4448,-3.2236,0;-2.8446,1.0884,0;-2.3389,1.9511,0;-3.0231,1.7726,0;1.4932,2.5687,0;1.9923,3.4352,0;1.3095,3.2515,0;
Duplicates	ChEBI185792
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185792.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185792.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185792.sdf