CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188426_s0 (102752)

Formula C₁₆H₂₂O₈

MW 342.35

InChIKey PRLNZXBMDQOKQJ-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP -0.4634

PSA 125.68

MR 81.6692

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -311.46891

PM7_Total_Energy_ev -4624.01394

PM7_Electronic_Energy_ev -33143.82264

PM7_Dipole_Debye 1.73437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev 0.119

PM7_COSMO_Area_square_ang 358.1

PM7_COSMO_Volue_cubic_ang 396.11

PM7_Electron_Affinity_ev -0.119

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 9.007

PM7_Global_Hardness_ev 4.5035

PM7_Global_Softness_ev 0.22204951704230044

PM7_Chemical_Potential_ev -4.3845

PM7_Electronigativity_ev 4.3845

PM7_Back_Donation_Energy_ev -1.125875

PM7_Electrophilicity_ev 2.134322221605418

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

SMILES c1cc(ccc1CCCOC2C(C(C(C(O2)C(=O)O)O)O)O)OC

Canonical_SMILES COc1ccc(cc1)CCCO[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C16H22O8/c1-22-10-6-4-9(5-7-10)3-2-8-23-16-13(19)11(17)12(18)14(24-16)15(20)21/h4-7,11-14,16-19H,2-3,8H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H22O8/c1-22-10-6-4-9(5-7-10)3-2-8-23-16-13(19)11(17)12(18)14(24-16)15(20)21/h4-7,11-14,16-19H,2-3,8H2,1H3,(H,20,21)/t11-,12+,13+,14+,16+/m1/s1

AuxInfo 1/1/N:13,15,14,1,2,3,4,16,5,6,10,9,11,8,7,12,21,20,22,17,19,23,24,18/E:(4,5)(6,7)(20,21)/F:13,15,14,1,2,3,4,16,5,6,10,9,11,8,7,12,21,20,22,19,17,23,24,18/E:(4,5)(6,7)/rA:46cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s9;s10;s11;;s5;s14;s15;d7;s8s12;s7;s9;s10;s11;s6s13;s12s16;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:1.9541,6.9611,0;3.5821,6.3613,0;2.3016,7.9043,0;3.9296,7.3045,0;2.5961,6.1944,0;3.2911,8.0808,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.997,9.7877,0;2.2504,5.2561,0;1.9046,4.3177,0;1.5589,3.3794,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;3.6368,9.0192,0;1.2132,2.441,0;1.4614,6.8755,0;3.9014,5.9766,0;1.9805,8.2877,0;4.4226,7.388,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.6128,9.4679,0;3.3813,10.1076,0;2.6772,10.172,0;2.7195,5.0832,0;1.7812,5.4289,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI188426_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188426_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188426_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188426_s0.sdf

Formula	C₁₆H₂₂O₈
MW	342.35
InChIKey	PRLNZXBMDQOKQJ-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	-0.4634
PSA	125.68
MR	81.6692
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-311.46891
PM7_Total_Energy_ev	-4624.01394
PM7_Electronic_Energy_ev	-33143.82264
PM7_Dipole_Debye	1.73437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	0.119
PM7_COSMO_Area_square_ang	358.1
PM7_COSMO_Volue_cubic_ang	396.11
PM7_Electron_Affinity_ev	-0.119
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	9.007
PM7_Global_Hardness_ev	4.5035
PM7_Global_Softness_ev	0.22204951704230044
PM7_Chemical_Potential_ev	-4.3845
PM7_Electronigativity_ev	4.3845
PM7_Back_Donation_Energy_ev	-1.125875
PM7_Electrophilicity_ev	2.134322221605418
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[3-(4-methoxyphenyl)propoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1CCCOC2C(C(C(C(O2)C(=O)O)O)O)O)OC
Canonical_SMILES	COc1ccc(cc1)CCCO[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C16H22O8/c1-22-10-6-4-9(5-7-10)3-2-8-23-16-13(19)11(17)12(18)14(24-16)15(20)21/h4-7,11-14,16-19H,2-3,8H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H22O8/c1-22-10-6-4-9(5-7-10)3-2-8-23-16-13(19)11(17)12(18)14(24-16)15(20)21/h4-7,11-14,16-19H,2-3,8H2,1H3,(H,20,21)/t11-,12+,13+,14+,16+/m1/s1
AuxInfo	1/1/N:13,15,14,1,2,3,4,16,5,6,10,9,11,8,7,12,21,20,22,17,19,23,24,18/E:(4,5)(6,7)(20,21)/F:13,15,14,1,2,3,4,16,5,6,10,9,11,8,7,12,21,20,22,19,17,23,24,18/E:(4,5)(6,7)/rA:46cCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s8;s9;s10;s11;;s5;s14;s15;d7;s8s12;s7;s9;s10;s11;s6s13;s12s16;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;/rC:1.9541,6.9611,0;3.5821,6.3613,0;2.3016,7.9043,0;3.9296,7.3045,0;2.5961,6.1944,0;3.2911,8.0808,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.997,9.7877,0;2.2504,5.2561,0;1.9046,4.3177,0;1.5589,3.3794,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;3.6368,9.0192,0;1.2132,2.441,0;1.4614,6.8755,0;3.9014,5.9766,0;1.9805,8.2877,0;4.4226,7.388,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.6128,9.4679,0;3.3813,10.1076,0;2.6772,10.172,0;2.7195,5.0832,0;1.7812,5.4289,0;2.3738,4.1449,0;1.4355,4.4906,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI188426_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188426_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188426_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188426_s0.sdf