CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16546 (5714)

Formula C₁₇H₂₂O₁₀

MW 386.35

InChIKey XRKBRPFTFKKHEF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP -1.2343

PSA 155.14

MR 90.0922

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -362.9649

PM7_Total_Energy_ev -5336.38521

PM7_Electronic_Energy_ev -38801.71725

PM7_Dipole_Debye 6.28522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.79

PM7_LUMO_Energy_ev -0.741

PM7_COSMO_Area_square_ang 391.1

PM7_COSMO_Volue_cubic_ang 428.53

PM7_Electron_Affinity_ev 0.741

PM7_Ionization_Energy_ev 8.79

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 2.821467294073798

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate

SMILES c1c(cc(c(c1OC)O)OC)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](OC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3

InChI_3D 1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1

AuxInfo 1/0/N:15,16,7,8,1,2,17,3,4,5,13,9,6,11,10,12,14,24,18,20,22,21,23,25,26,19,27/E:(1,2)(5,6)(9,10)(24,25)/rA:49cCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;s10;s10;s11;s12;;;s13;d9;s13s14;s6;s10;s11;s12;s17;s4s15;s5s16;s9s14;s1;s2;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;s21;s22;s23;s24;/rC:1.6083,6.0228,0;3.2364,5.423,0;2.2504,5.2561,0;1.9559,6.966,0;3.5839,6.3662,0;2.9454,7.1425,0;1.9046,4.3177,0;.9192,4.1479,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.3288,7.56,0;4.9183,7.4704,0;-2.5903,1.1954,0;-.412,3.0398,0;0,2.0104,0;3.2911,8.0808,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.3138,7.7327,0;4.5699,6.5331,0;1.2132,2.441,0;1.1157,5.9372,0;3.5557,5.0382,0;2.2245,3.9334,0;.5993,4.5322,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.4152,7.0675,0;.2425,8.0525,0;-.1636,7.4737,0;4.4497,7.6446,0;5.387,7.2961,0;5.0926,7.939,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.9712,8.4651,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI16546;ChEBI18428_s0;ChEBI168021_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16546.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16546.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16546.sdf

Formula	C₁₇H₂₂O₁₀
MW	386.35
InChIKey	XRKBRPFTFKKHEF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	-1.2343
PSA	155.14
MR	90.0922
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-362.9649
PM7_Total_Energy_ev	-5336.38521
PM7_Electronic_Energy_ev	-38801.71725
PM7_Dipole_Debye	6.28522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.79
PM7_LUMO_Energy_ev	-0.741
PM7_COSMO_Area_square_ang	391.1
PM7_COSMO_Volue_cubic_ang	428.53
PM7_Electron_Affinity_ev	0.741
PM7_Ionization_Energy_ev	8.79
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	2.821467294073798
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (~{E})-3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoate
SMILES	c1c(cc(c(c1OC)O)OC)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](OC(=O)/C=C/c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3
InChI_3D	1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1
AuxInfo	1/0/N:15,16,7,8,1,2,17,3,4,5,13,9,6,11,10,12,14,24,18,20,22,21,23,25,26,19,27/E:(1,2)(5,6)(9,10)(24,25)/rA:49cCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;w7;s8;;s10;s10;s11;s12;;;s13;d9;s13s14;s6;s10;s11;s12;s17;s4s15;s5s16;s9s14;s1;s2;s7;s8;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s20;s21;s22;s23;s24;/rC:1.6083,6.0228,0;3.2364,5.423,0;2.2504,5.2561,0;1.9559,6.966,0;3.5839,6.3662,0;2.9454,7.1425,0;1.9046,4.3177,0;.9192,4.1479,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.3288,7.56,0;4.9183,7.4704,0;-2.5903,1.1954,0;-.412,3.0398,0;0,2.0104,0;3.2911,8.0808,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;1.3138,7.7327,0;4.5699,6.5331,0;1.2132,2.441,0;1.1157,5.9372,0;3.5557,5.0382,0;2.2245,3.9334,0;.5993,4.5322,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.4152,7.0675,0;.2425,8.0525,0;-.1636,7.4737,0;4.4497,7.6446,0;5.387,7.2961,0;5.0926,7.939,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.9712,8.4651,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI16546;ChEBI18428_s0;ChEBI168021_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16546.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16546.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16546.sdf