CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5522 (2326)

Formula C₁₃H₁₂O₄

MW 232.24

InChIKey ZKIRVBNLJKGIEM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 0.969

PSA 55.76

MR 59.0798

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.13266

PM7_Total_Energy_ev -2938.72181

PM7_Electronic_Energy_ev -18390.26059

PM7_Dipole_Debye 4.54452

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.825

PM7_LUMO_Energy_ev -0.721

PM7_COSMO_Area_square_ang 240.13

PM7_COSMO_Volue_cubic_ang 264.11

PM7_Electron_Affinity_ev 0.721

PM7_Ionization_Energy_ev 9.825

PM7_Energy_Gap_ev 9.104

PM7_Global_Hardness_ev 4.552

PM7_Global_Softness_ev 0.21968365553602812

PM7_Chemical_Potential_ev -5.273

PM7_Electronigativity_ev 5.273

PM7_Back_Donation_Energy_ev -1.138

PM7_Electrophilicity_ev 3.0541002855887522

OPENEYE_Name (2~{R},3~{R},3~{a}~{S},7~{a}~{S})-3-hydroxy-2-phenyl-2,3,3~{a},7~{a}-tetrahydrofuro[3,2-b]pyran-5-one

SMILES c1ccc(cc1)C2C(C3C(O2)C=CC(=O)O3)O

Canonical_SMILES O=C1C=C[C@H]2[C@@H](O1)[C@H](O)[C@H](O2)c1ccccc1

InChI 1/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H

InChI_3D 1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11+,12+,13+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,8,7,6,11,9,13,10,12,14,17,16,15/E:(2,3)(4,5)/rA:29cCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s6;s8;s11;s10s12;d9;s9s12;s10s11;s13;s1;s2;s3;s4;s5;s7;s8;s10;s11;s12;s13;s17;/rC:5.5228,1.5109,0;5.7336,.5334,0;4.5726,1.8226,0;4.9867,-.1393,0;3.8256,1.15,0;4.0289,.1656,0;;.868,.5079,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;2.6938,-1.3184,0;-.8653,-1.507,0;.868,-1.5037,0;2.6938,.311,0;4.2093,-2.1935,0;5.8943,1.8455,0;6.2094,.3796,0;4.4693,2.3119,0;5.0921,-.628,0;3.3506,1.3058,0;-.4337,.2487,0;.868,1.0079,0;3.6574,-.8382,0;1.7898,.4971,0;1.3035,-.7562,0;2.4904,-1.7752,0;4.2093,-2.6935,0;

Duplicates ChEBI5522;ChEBI181599_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5522.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5522.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5522.sdf

Formula	C₁₃H₁₂O₄
MW	232.24
InChIKey	ZKIRVBNLJKGIEM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	0.969
PSA	55.76
MR	59.0798
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.13266
PM7_Total_Energy_ev	-2938.72181
PM7_Electronic_Energy_ev	-18390.26059
PM7_Dipole_Debye	4.54452
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.825
PM7_LUMO_Energy_ev	-0.721
PM7_COSMO_Area_square_ang	240.13
PM7_COSMO_Volue_cubic_ang	264.11
PM7_Electron_Affinity_ev	0.721
PM7_Ionization_Energy_ev	9.825
PM7_Energy_Gap_ev	9.104
PM7_Global_Hardness_ev	4.552
PM7_Global_Softness_ev	0.21968365553602812
PM7_Chemical_Potential_ev	-5.273
PM7_Electronigativity_ev	5.273
PM7_Back_Donation_Energy_ev	-1.138
PM7_Electrophilicity_ev	3.0541002855887522
OPENEYE_Name	(2~{R},3~{R},3~{a}~{S},7~{a}~{S})-3-hydroxy-2-phenyl-2,3,3~{a},7~{a}-tetrahydrofuro[3,2-b]pyran-5-one
SMILES	c1ccc(cc1)C2C(C3C(O2)C=CC(=O)O3)O
Canonical_SMILES	O=C1C=C[C@H]2[C@@H](O1)[C@H](O)[C@H](O2)c1ccccc1
InChI	1/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H
InChI_3D	1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11+,12+,13+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,8,7,6,11,9,13,10,12,14,17,16,15/E:(2,3)(4,5)/rA:29cCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s6;s8;s11;s10s12;d9;s9s12;s10s11;s13;s1;s2;s3;s4;s5;s7;s8;s10;s11;s12;s13;s17;/rC:5.5228,1.5109,0;5.7336,.5334,0;4.5726,1.8226,0;4.9867,-.1393,0;3.8256,1.15,0;4.0289,.1656,0;;.868,.5079,0;0,-1.0058,0;3.2858,-.5036,0;1.736,0,0;1.736,-1.0071,0;2.6938,-1.3184,0;-.8653,-1.507,0;.868,-1.5037,0;2.6938,.311,0;4.2093,-2.1935,0;5.8943,1.8455,0;6.2094,.3796,0;4.4693,2.3119,0;5.0921,-.628,0;3.3506,1.3058,0;-.4337,.2487,0;.868,1.0079,0;3.6574,-.8382,0;1.7898,.4971,0;1.3035,-.7562,0;2.4904,-1.7752,0;4.2093,-2.6935,0;
Duplicates	ChEBI5522;ChEBI181599_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5522.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5522.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5522.sdf