CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184953_s0 (99640)

Formula C₁₅H₁₈O₈

MW 326.3

InChIKey RRBFAJWNNUHFMC-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.82

logP -0.3908

PSA 125.68

MR 77.7802

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.38043

PM7_Total_Energy_ev -4446.13558

PM7_Electronic_Energy_ev -32290.56395

PM7_Dipole_Debye 3.64295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.311

PM7_LUMO_Energy_ev -0.596

PM7_COSMO_Area_square_ang 317

PM7_COSMO_Volue_cubic_ang 366.27

PM7_Electron_Affinity_ev 0.596

PM7_Ionization_Energy_ev 9.311

PM7_Energy_Gap_ev 8.715

PM7_Global_Hardness_ev 4.3575

PM7_Global_Softness_ev 0.22948938611589215

PM7_Chemical_Potential_ev -4.9535

PM7_Electronigativity_ev 4.9535

PM7_Back_Donation_Energy_ev -1.089375

PM7_Electrophilicity_ev 2.8155091508892713

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(2-methoxy-4-vinyl-phenoxy)tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(cc1C=C)OC)OC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES COc1cc(C=C)ccc1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O

InChI 1/C15H18O8/c1-3-7-4-5-8(9(6-7)21-2)22-15-12(18)10(16)11(17)13(23-15)14(19)20/h3-6,10-13,15-18H,1H2,2H3,(H,19,20)/f/h19H

InChI_3D 1S/C15H18O8/c1-3-7-4-5-8(9(6-7)21-2)22-15-12(18)10(16)11(17)13(23-15)14(19)20/h3-6,10-13,15-18H,1H2,2H3,(H,19,20)/t10-,11-,12-,13-,15+/m0/s1

AuxInfo 1/1/N:7,15,8,1,2,3,4,5,6,12,11,13,10,9,14,20,19,21,16,18,23,22,17/E:(19,20)/F:7,15,8,1,2,3,4,5,6,12,11,13,10,9,14,20,19,21,18,16,23,22,17/rA:41cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4d7;;s9;s10;s11;s12;s13;;d9;s10s14;s9;s11;s12;s13;s5s14;s6s15;s1;s2;s3;s7;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s18;s19;s20;s21;/rC:3.825,2.0061,0;2.8395,1.8364,0;3.5354,3.7169,0;4.1762,2.9424,0;2.1987,2.6108,0;2.5434,3.555,0;5.5123,4.0447,0;5.1625,3.1078,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.9199,4.1586,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;1.9059,4.3255,0;4.1438,1.6209,0;2.666,1.3674,0;3.7111,4.185,0;5.1941,4.4303,0;6.0054,4.1274,0;5.4807,2.7222,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0034,3.6656,0;.8365,4.6516,0;.4269,4.0752,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI184953_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184953_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184953_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184953_s0.sdf

Formula	C₁₅H₁₈O₈
MW	326.3
InChIKey	RRBFAJWNNUHFMC-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.82
logP	-0.3908
PSA	125.68
MR	77.7802
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.38043
PM7_Total_Energy_ev	-4446.13558
PM7_Electronic_Energy_ev	-32290.56395
PM7_Dipole_Debye	3.64295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.311
PM7_LUMO_Energy_ev	-0.596
PM7_COSMO_Area_square_ang	317
PM7_COSMO_Volue_cubic_ang	366.27
PM7_Electron_Affinity_ev	0.596
PM7_Ionization_Energy_ev	9.311
PM7_Energy_Gap_ev	8.715
PM7_Global_Hardness_ev	4.3575
PM7_Global_Softness_ev	0.22948938611589215
PM7_Chemical_Potential_ev	-4.9535
PM7_Electronigativity_ev	4.9535
PM7_Back_Donation_Energy_ev	-1.089375
PM7_Electrophilicity_ev	2.8155091508892713
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(2-methoxy-4-vinyl-phenoxy)tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1C=C)OC)OC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	COc1cc(C=C)ccc1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
InChI	1/C15H18O8/c1-3-7-4-5-8(9(6-7)21-2)22-15-12(18)10(16)11(17)13(23-15)14(19)20/h3-6,10-13,15-18H,1H2,2H3,(H,19,20)/f/h19H
InChI_3D	1S/C15H18O8/c1-3-7-4-5-8(9(6-7)21-2)22-15-12(18)10(16)11(17)13(23-15)14(19)20/h3-6,10-13,15-18H,1H2,2H3,(H,19,20)/t10-,11-,12-,13-,15+/m0/s1
AuxInfo	1/1/N:7,15,8,1,2,3,4,5,6,12,11,13,10,9,14,20,19,21,16,18,23,22,17/E:(19,20)/F:7,15,8,1,2,3,4,5,6,12,11,13,10,9,14,20,19,21,18,16,23,22,17/rA:41cCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4d7;;s9;s10;s11;s12;s13;;d9;s10s14;s9;s11;s12;s13;s5s14;s6s15;s1;s2;s3;s7;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s18;s19;s20;s21;/rC:3.825,2.0061,0;2.8395,1.8364,0;3.5354,3.7169,0;4.1762,2.9424,0;2.1987,2.6108,0;2.5434,3.555,0;5.5123,4.0447,0;5.1625,3.1078,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.9199,4.1586,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;1.9059,4.3255,0;4.1438,1.6209,0;2.666,1.3674,0;3.7111,4.185,0;5.1941,4.4303,0;6.0054,4.1274,0;5.4807,2.7222,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0034,3.6656,0;.8365,4.6516,0;.4269,4.0752,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI184953_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184953_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184953_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184953_s0.sdf