CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189741 (103886)

Formula C₁₄H₁₈O₉

MW 330.29

InChIKey CPHMFZSEPDNJAZ-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -1.56

logP -1.802

PSA 156.91

MR 74.155

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.49026

PM7_Total_Energy_ev -4619.71347

PM7_Electronic_Energy_ev -32979.38571

PM7_Dipole_Debye 7.532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 318.2

PM7_COSMO_Volue_cubic_ang 368.74

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 8.973

PM7_Global_Hardness_ev 4.4865

PM7_Global_Softness_ev 0.22289089490694305

PM7_Chemical_Potential_ev -4.9865

PM7_Electronigativity_ev 4.9865

PM7_Back_Donation_Energy_ev -1.121625

PM7_Electrophilicity_ev 2.771111361863368

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(cc1CCO)OC2C(C(C(C(O2)C(=O)O)O)O)O)O

Canonical_SMILES OCCc1ccc(c(c1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/f/h20H

InChI_3D 1S/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1

AuxInfo 1/1/N:1,2,13,14,3,4,5,6,10,9,11,8,7,12,22,17,20,19,21,15,18,23,16/E:(20,21)/F:1,2,13,14,3,4,5,6,10,9,11,8,7,12,22,17,20,19,21,18,15,23,16/rA:41cCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s8;s9;s10;s11;s4;s13;d7;s8s12;s5;s7;s9;s10;s11;s14;s6s12;s1;s2;s3;s8;s9;s10;s11;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;/rC:4.1799,2.9521,0;3.5424,3.7226,0;2.8463,1.8421,0;3.8369,2.0128,0;2.5517,3.5519,0;2.1987,2.6108,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.4778,1.2451,0;5.1187,.4775,0;-.5734,3.2096,0;0,2.0104,0;1.9143,4.3224,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;5.7596,-.2902,0;1.2132,2.441,0;4.6727,3.037,0;3.7159,4.1915,0;2.6748,1.3724,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.094,.9247,0;4.8616,1.5656,0;4.7349,.157,0;5.5025,.7979,0;2.0885,4.791,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;5.5874,-.7596,0;

Duplicates ChEBI189741

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189741.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189741.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189741.sdf

Formula	C₁₄H₁₈O₉
MW	330.29
InChIKey	CPHMFZSEPDNJAZ-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-1.56
logP	-1.802
PSA	156.91
MR	74.155
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.49026
PM7_Total_Energy_ev	-4619.71347
PM7_Electronic_Energy_ev	-32979.38571
PM7_Dipole_Debye	7.532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	318.2
PM7_COSMO_Volue_cubic_ang	368.74
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	8.973
PM7_Global_Hardness_ev	4.4865
PM7_Global_Softness_ev	0.22289089490694305
PM7_Chemical_Potential_ev	-4.9865
PM7_Electronigativity_ev	4.9865
PM7_Back_Donation_Energy_ev	-1.121625
PM7_Electrophilicity_ev	2.771111361863368
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1CCO)OC2C(C(C(C(O2)C(=O)O)O)O)O)O
Canonical_SMILES	OCCc1ccc(c(c1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/f/h20H
InChI_3D	1S/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
AuxInfo	1/1/N:1,2,13,14,3,4,5,6,10,9,11,8,7,12,22,17,20,19,21,15,18,23,16/E:(20,21)/F:1,2,13,14,3,4,5,6,10,9,11,8,7,12,22,17,20,19,21,18,15,23,16/rA:41cCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s8;s9;s10;s11;s4;s13;d7;s8s12;s5;s7;s9;s10;s11;s14;s6s12;s1;s2;s3;s8;s9;s10;s11;s12;s13;s13;s14;s14;s17;s18;s19;s20;s21;s22;/rC:4.1799,2.9521,0;3.5424,3.7226,0;2.8463,1.8421,0;3.8369,2.0128,0;2.5517,3.5519,0;2.1987,2.6108,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.4778,1.2451,0;5.1187,.4775,0;-.5734,3.2096,0;0,2.0104,0;1.9143,4.3224,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;5.7596,-.2902,0;1.2132,2.441,0;4.6727,3.037,0;3.7159,4.1915,0;2.6748,1.3724,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;4.094,.9247,0;4.8616,1.5656,0;4.7349,.157,0;5.5025,.7979,0;2.0885,4.791,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;5.5874,-.7596,0;
Duplicates	ChEBI189741
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189741.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189741.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189741.sdf