CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8213 (3672)

Formula C₁₃H₁₀O₅

MW 246.22

InChIKey BQPRWZCEKZLBHL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.5564

PSA 61.81

MR 65.24

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.23315

PM7_Total_Energy_ev -3205.64025

PM7_Electronic_Energy_ev -19822.36908

PM7_Dipole_Debye 5.93718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.7

PM7_LUMO_Energy_ev -1.023

PM7_COSMO_Area_square_ang 248.84

PM7_COSMO_Volue_cubic_ang 267.29

PM7_Electron_Affinity_ev 1.023

PM7_Ionization_Energy_ev 8.7

PM7_Energy_Gap_ev 7.677

PM7_Global_Hardness_ev 3.8385

PM7_Global_Softness_ev 0.2605184316790413

PM7_Chemical_Potential_ev -4.8615

PM7_Electronigativity_ev 4.8615

PM7_Back_Donation_Energy_ev -0.959625

PM7_Electrophilicity_ev 3.0785700468933177

OPENEYE_Name 5,6-dimethoxyfuro[2,3-h]chromen-2-one

SMILES c1coc2c1c3c(c(c2OC)OC)ccc(=O)o3

Canonical_SMILES COc1c(OC)c2occc2c2c1ccc(=O)o2

InChI 1/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3

InChI_3D 1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3

AuxInfo 1/0/N:12,13,9,10,1,2,4,3,11,6,7,5,8,14,17,18,15,16/rA:28nCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;;d3;s3d4;s4;s5d7;s4;d9;s10;;;d11;s2s5;s6s11;s7s12;s8s13;s1;s2;s9;s10;s12;s12;s12;s13;s13;s13;/rC:2.814,2.4976,0;3.817,2.5999,0;2.6012,1.5124,0;1.7371,0,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4748,.0022,0;.8679,-.4978,0;;0,1.0056,0;3.4696,-1.999,0;5.2069,.0028,0;-.8675,1.5031,0;4.224,1.6775,0;.8679,1.5134,0;2.6037,-1.4989,0;4.341,-.4975,0;2.4806,2.8702,0;4.0684,3.0321,0;.8677,-.9978,0;-.4327,-.2506,0;3.7197,-1.566,0;3.2196,-2.432,0;3.9026,-2.2491,0;4.9567,.4357,0;5.457,-.4302,0;5.6398,.2529,0;

Duplicates ChEBI8213

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8213.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8213.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8213.sdf

Formula	C₁₃H₁₀O₅
MW	246.22
InChIKey	BQPRWZCEKZLBHL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.5564
PSA	61.81
MR	65.24
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.23315
PM7_Total_Energy_ev	-3205.64025
PM7_Electronic_Energy_ev	-19822.36908
PM7_Dipole_Debye	5.93718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.7
PM7_LUMO_Energy_ev	-1.023
PM7_COSMO_Area_square_ang	248.84
PM7_COSMO_Volue_cubic_ang	267.29
PM7_Electron_Affinity_ev	1.023
PM7_Ionization_Energy_ev	8.7
PM7_Energy_Gap_ev	7.677
PM7_Global_Hardness_ev	3.8385
PM7_Global_Softness_ev	0.2605184316790413
PM7_Chemical_Potential_ev	-4.8615
PM7_Electronigativity_ev	4.8615
PM7_Back_Donation_Energy_ev	-0.959625
PM7_Electrophilicity_ev	3.0785700468933177
OPENEYE_Name	5,6-dimethoxyfuro[2,3-h]chromen-2-one
SMILES	c1coc2c1c3c(c(c2OC)OC)ccc(=O)o3
Canonical_SMILES	COc1c(OC)c2occc2c2c1ccc(=O)o2
InChI	1/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3
InChI_3D	1S/C13H10O5/c1-15-11-7-3-4-9(14)18-10(7)8-5-6-17-12(8)13(11)16-2/h3-6H,1-2H3
AuxInfo	1/0/N:12,13,9,10,1,2,4,3,11,6,7,5,8,14,17,18,15,16/rA:28nCCCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;;d3;s3d4;s4;s5d7;s4;d9;s10;;;d11;s2s5;s6s11;s7s12;s8s13;s1;s2;s9;s10;s12;s12;s12;s13;s13;s13;/rC:2.814,2.4976,0;3.817,2.5999,0;2.6012,1.5124,0;1.7371,0,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4748,.0022,0;.8679,-.4978,0;;0,1.0056,0;3.4696,-1.999,0;5.2069,.0028,0;-.8675,1.5031,0;4.224,1.6775,0;.8679,1.5134,0;2.6037,-1.4989,0;4.341,-.4975,0;2.4806,2.8702,0;4.0684,3.0321,0;.8677,-.9978,0;-.4327,-.2506,0;3.7197,-1.566,0;3.2196,-2.432,0;3.9026,-2.2491,0;4.9567,.4357,0;5.457,-.4302,0;5.6398,.2529,0;
Duplicates	ChEBI8213
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8213.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8213.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8213.sdf