CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192323 (105959)

Formula C₁₄H₁₄O₅

MW 262.26

InChIKey FVFQELHSZVFPDZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 1.573

PSA 79.9

MR 69.4718

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.47105

PM7_Total_Energy_ev -3384.26088

PM7_Electronic_Energy_ev -21956.80394

PM7_Dipole_Debye 9.19969

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -1.008

PM7_COSMO_Area_square_ang 271.55

PM7_COSMO_Volue_cubic_ang 297.46

PM7_Electron_Affinity_ev 1.008

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 8.091

PM7_Global_Hardness_ev 4.0455

PM7_Global_Softness_ev 0.24718823384006922

PM7_Chemical_Potential_ev -5.0535

PM7_Electronigativity_ev 5.0535

PM7_Back_Donation_Energy_ev -1.011375

PM7_Electrophilicity_ev 3.156329532814238

OPENEYE_Name (2~{S})-9-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-7-one

SMILES c1c2c(c(c3c1CC(O3)C(C)(C)O)O)oc(=O)cc2

Canonical_SMILES O=c1ccc2c(o1)c(O)c1c(c2)C[C@H](O1)C(O)(C)C

InChI 1/C14H14O5/c1-14(2,17)9-6-8-5-7-3-4-10(15)19-12(7)11(16)13(8)18-9/h3-5,9,16-17H,6H2,1-2H3

InChI_3D 1S/C14H14O5/c1-14(2,17)9-6-8-5-7-3-4-10(15)19-12(7)11(16)13(8)18-9/h3-5,9,16-17H,6H2,1-2H3/t9-/m0/s1

AuxInfo 1/0/N:12,13,7,8,1,10,2,3,11,9,6,4,5,14,15,18,19,17,16/E:(1,2)/rA:33cCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s2;d7;s8;s3;s10;;;s11s12s13;d9;s4s9;s5s11;s6;s14;s1;s7;s8;s10;s10;s11;s12;s12;s12;s13;s13;s13;s18;s19;/rC:2.6096,-.5114,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;4.4354,-.3289,0;5.0324,.4839,0;5.6735,2.3948,0;7.0854,2.3136,0;6.3389,1.6482,0;-.8597,1.5079,0;.8737,1.5068,0;4.4438,1.3027,0;2.6093,2.5028,0;7.0042,.9017,0;2.609,-1.0114,0;.8593,-1.0044,0;-.4343,-.2478,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;6.0468,2.7275,0;5.3002,2.0621,0;5.3408,2.7681,0;7.4181,1.9403,0;6.7527,2.6868,0;7.4587,2.6462,0;2.176,2.7524,0;6.8473,.427,0;

Duplicates ChEBI192323

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192323.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192323.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192323.sdf

Formula	C₁₄H₁₄O₅
MW	262.26
InChIKey	FVFQELHSZVFPDZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	1.573
PSA	79.9
MR	69.4718
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.47105
PM7_Total_Energy_ev	-3384.26088
PM7_Electronic_Energy_ev	-21956.80394
PM7_Dipole_Debye	9.19969
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-1.008
PM7_COSMO_Area_square_ang	271.55
PM7_COSMO_Volue_cubic_ang	297.46
PM7_Electron_Affinity_ev	1.008
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	8.091
PM7_Global_Hardness_ev	4.0455
PM7_Global_Softness_ev	0.24718823384006922
PM7_Chemical_Potential_ev	-5.0535
PM7_Electronigativity_ev	5.0535
PM7_Back_Donation_Energy_ev	-1.011375
PM7_Electrophilicity_ev	3.156329532814238
OPENEYE_Name	(2~{S})-9-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-7-one
SMILES	c1c2c(c(c3c1CC(O3)C(C)(C)O)O)oc(=O)cc2
Canonical_SMILES	O=c1ccc2c(o1)c(O)c1c(c2)C[C@H](O1)C(O)(C)C
InChI	1/C14H14O5/c1-14(2,17)9-6-8-5-7-3-4-10(15)19-12(7)11(16)13(8)18-9/h3-5,9,16-17H,6H2,1-2H3
InChI_3D	1S/C14H14O5/c1-14(2,17)9-6-8-5-7-3-4-10(15)19-12(7)11(16)13(8)18-9/h3-5,9,16-17H,6H2,1-2H3/t9-/m0/s1
AuxInfo	1/0/N:12,13,7,8,1,10,2,3,11,9,6,4,5,14,15,18,19,17,16/E:(1,2)/rA:33cCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s2;d7;s8;s3;s10;;;s11s12s13;d9;s4s9;s5s11;s6;s14;s1;s7;s8;s10;s10;s11;s12;s12;s12;s13;s13;s13;s18;s19;/rC:2.6096,-.5114,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;4.4354,-.3289,0;5.0324,.4839,0;5.6735,2.3948,0;7.0854,2.3136,0;6.3389,1.6482,0;-.8597,1.5079,0;.8737,1.5068,0;4.4438,1.3027,0;2.6093,2.5028,0;7.0042,.9017,0;2.609,-1.0114,0;.8593,-1.0044,0;-.4343,-.2478,0;4.8671,-.5811,0;4.2297,-.7846,0;5.4022,.1474,0;6.0468,2.7275,0;5.3002,2.0621,0;5.3408,2.7681,0;7.4181,1.9403,0;6.7527,2.6868,0;7.4587,2.6462,0;2.176,2.7524,0;6.8473,.427,0;
Duplicates	ChEBI192323
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192323.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192323.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192323.sdf