CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188430_s0 (102757)

Formula C₁₆H₂₂O₇

MW 326.35

InChIKey WYWXPUAUOJCZCT-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.74

logP -0.226

PSA 116.45

MR 79.9842

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -279.17249

PM7_Total_Energy_ev -4329.02678

PM7_Electronic_Energy_ev -32659.57011

PM7_Dipole_Debye 2.26047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.558

PM7_LUMO_Energy_ev 0.187

PM7_COSMO_Area_square_ang 327.49

PM7_COSMO_Volue_cubic_ang 393.54

PM7_Electron_Affinity_ev -0.187

PM7_Ionization_Energy_ev 9.558

PM7_Energy_Gap_ev 9.745

PM7_Global_Hardness_ev 4.8725

PM7_Global_Softness_ev 0.20523345305284763

PM7_Chemical_Potential_ev -4.6855

PM7_Electronigativity_ev 4.6855

PM7_Back_Donation_Energy_ev -1.218125

PM7_Electrophilicity_ev 2.2528384043099026

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

SMILES c1ccc(cc1)CC(C)COC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES C[C@H](Cc1ccccc1)CO[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C16H22O7/c1-9(7-10-5-3-2-4-6-10)8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h2-6,9,11-14,16-19H,7-8H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H22O7/c1-9(7-10-5-3-2-4-6-10)8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h2-6,9,11-14,16-19H,7-8H2,1H3,(H,20,21)/t9-,11-,12+,13+,14+,16+/m1/s1

AuxInfo 1/1/N:13,1,2,3,4,5,14,15,16,6,10,9,11,8,7,12,21,20,22,17,19,23,18/E:(3,4)(5,6)(20,21)/F:13,1,2,3,4,5,14,15,16,6,10,9,11,8,7,12,21,20,22,19,17,23,18/E:(3,4)(5,6)/rA:45cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;s11;;s6;;s13s14s15;d7;s8s12;s7;s9;s10;s11;s12s15;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s19;s20;s21;s22;/rC:3.2911,8.0808,0;2.3051,7.9139,0;3.9331,7.3141,0;1.9576,6.9707,0;3.5856,6.3709,0;2.5961,6.1944,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.843,3.972,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;-.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;1.2132,2.441,0;3.4639,8.55,0;1.9858,8.2987,0;4.4257,7.3997,0;1.4646,6.8873,0;3.9066,5.9876,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.6701,3.5028,0;3.0158,4.4412,0;3.3122,3.7991,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI188430_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188430_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188430_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188430_s0.sdf

Formula	C₁₆H₂₂O₇
MW	326.35
InChIKey	WYWXPUAUOJCZCT-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.74
logP	-0.226
PSA	116.45
MR	79.9842
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-279.17249
PM7_Total_Energy_ev	-4329.02678
PM7_Electronic_Energy_ev	-32659.57011
PM7_Dipole_Debye	2.26047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.558
PM7_LUMO_Energy_ev	0.187
PM7_COSMO_Area_square_ang	327.49
PM7_COSMO_Volue_cubic_ang	393.54
PM7_Electron_Affinity_ev	-0.187
PM7_Ionization_Energy_ev	9.558
PM7_Energy_Gap_ev	9.745
PM7_Global_Hardness_ev	4.8725
PM7_Global_Softness_ev	0.20523345305284763
PM7_Chemical_Potential_ev	-4.6855
PM7_Electronigativity_ev	4.6855
PM7_Back_Donation_Energy_ev	-1.218125
PM7_Electrophilicity_ev	2.2528384043099026
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-[(2~{R})-2-methyl-3-phenyl-propoxy]tetrahydropyran-2-carboxylic acid
SMILES	c1ccc(cc1)CC(C)COC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	C[C@H](Cc1ccccc1)CO[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C16H22O7/c1-9(7-10-5-3-2-4-6-10)8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h2-6,9,11-14,16-19H,7-8H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H22O7/c1-9(7-10-5-3-2-4-6-10)8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h2-6,9,11-14,16-19H,7-8H2,1H3,(H,20,21)/t9-,11-,12+,13+,14+,16+/m1/s1
AuxInfo	1/1/N:13,1,2,3,4,5,14,15,16,6,10,9,11,8,7,12,21,20,22,17,19,23,18/E:(3,4)(5,6)(20,21)/F:13,1,2,3,4,5,14,15,16,6,10,9,11,8,7,12,21,20,22,19,17,23,18/E:(3,4)(5,6)/rA:45cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s8;s9;s10;s11;;s6;;s13s14s15;d7;s8s12;s7;s9;s10;s11;s12s15;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s19;s20;s21;s22;/rC:3.2911,8.0808,0;2.3051,7.9139,0;3.9331,7.3141,0;1.9576,6.9707,0;3.5856,6.3709,0;2.5961,6.1944,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;2.843,3.972,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;-.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;1.2132,2.441,0;3.4639,8.55,0;1.9858,8.2987,0;4.4257,7.3997,0;1.4646,6.8873,0;3.9066,5.9876,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.6701,3.5028,0;3.0158,4.4412,0;3.3122,3.7991,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI188430_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188430_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188430_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188430_s0.sdf