CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190856_s0 (104739)

Formula C₁₅H₁₈O₉

MW 342.3

InChIKey VNZYZHRINANJBQ-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.64

logP -1.0689

PSA 153.75

MR 77.4002

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.6873

PM7_Total_Energy_ev -4743.20882

PM7_Electronic_Energy_ev -36050.22268

PM7_Dipole_Debye 2.25424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.316

PM7_LUMO_Energy_ev -0.147

PM7_COSMO_Area_square_ang 302.93

PM7_COSMO_Volue_cubic_ang 382.75

PM7_Electron_Affinity_ev 0.147

PM7_Ionization_Energy_ev 9.316

PM7_Energy_Gap_ev 9.169

PM7_Global_Hardness_ev 4.5845

PM7_Global_Softness_ev 0.2181262951248773

PM7_Chemical_Potential_ev -4.7315

PM7_Electronigativity_ev 4.7315

PM7_Back_Donation_Energy_ev -1.146125

PM7_Electrophilicity_ev 2.441606745555677

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

SMILES c1cc(ccc1C(C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)C)O

Canonical_SMILES O=C([C@@H](c1ccc(cc1)O)C)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C15H18O9/c1-6(7-2-4-8(16)5-3-7)14(22)24-15-11(19)9(17)10(18)12(23-15)13(20)21/h2-6,9-12,15-19H,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C15H18O9/c1-6(7-2-4-8(16)5-3-7)14(22)24-15-11(19)9(17)10(18)12(23-15)13(20)21/h2-6,9-12,15-19H,1H3,(H,20,21)/t6-,9-,10+,11+,12+,15-/m1/s1

AuxInfo 1/1/N:14,1,2,3,4,15,5,6,11,10,12,9,7,8,13,19,22,21,23,16,20,17,18,24/E:(2,3)(4,5)(20,21)/F:14,1,2,3,4,15,5,6,11,10,12,9,7,8,13,19,22,21,23,20,16,17,18,24/E:(2,3)(4,5)/rA:42cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s10;s11;s12;;s5s8s14;d7;d8;s9s13;s6;s7;s10;s11;s12;s8s13;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s14;s14;s15;s19;s20;s21;s22;s23;/rC:.8821,6.5568,0;2.5102,5.957,0;1.2297,7.5,0;2.8577,6.9002,0;1.5242,5.79,0;2.2192,7.6765,0;-2.5903,1.1954,0;.5734,3.2096,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.0192,4.4937,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;2.5649,8.6148,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;.3895,6.4712,0;2.8295,5.5722,0;.9086,7.8833,0;3.3507,6.9836,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-.192,4.0245,0;.1537,4.9628,0;-.4884,4.6665,0;1.3883,3.9751,0;2.245,8.9991,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI190856_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190856_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190856_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190856_s0.sdf

Formula	C₁₅H₁₈O₉
MW	342.3
InChIKey	VNZYZHRINANJBQ-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.64
logP	-1.0689
PSA	153.75
MR	77.4002
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.6873
PM7_Total_Energy_ev	-4743.20882
PM7_Electronic_Energy_ev	-36050.22268
PM7_Dipole_Debye	2.25424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.316
PM7_LUMO_Energy_ev	-0.147
PM7_COSMO_Area_square_ang	302.93
PM7_COSMO_Volue_cubic_ang	382.75
PM7_Electron_Affinity_ev	0.147
PM7_Ionization_Energy_ev	9.316
PM7_Energy_Gap_ev	9.169
PM7_Global_Hardness_ev	4.5845
PM7_Global_Softness_ev	0.2181262951248773
PM7_Chemical_Potential_ev	-4.7315
PM7_Electronigativity_ev	4.7315
PM7_Back_Donation_Energy_ev	-1.146125
PM7_Electrophilicity_ev	2.441606745555677
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-trihydroxy-6-[(2~{R})-2-(4-hydroxyphenyl)propanoyl]oxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1C(C(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)C)O
Canonical_SMILES	O=C([C@@H](c1ccc(cc1)O)C)O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C15H18O9/c1-6(7-2-4-8(16)5-3-7)14(22)24-15-11(19)9(17)10(18)12(23-15)13(20)21/h2-6,9-12,15-19H,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C15H18O9/c1-6(7-2-4-8(16)5-3-7)14(22)24-15-11(19)9(17)10(18)12(23-15)13(20)21/h2-6,9-12,15-19H,1H3,(H,20,21)/t6-,9-,10+,11+,12+,15-/m1/s1
AuxInfo	1/1/N:14,1,2,3,4,15,5,6,11,10,12,9,7,8,13,19,22,21,23,16,20,17,18,24/E:(2,3)(4,5)(20,21)/F:14,1,2,3,4,15,5,6,11,10,12,9,7,8,13,19,22,21,23,20,16,17,18,24/E:(2,3)(4,5)/rA:42cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s10;s11;s12;;s5s8s14;d7;d8;s9s13;s6;s7;s10;s11;s12;s8s13;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s14;s14;s15;s19;s20;s21;s22;s23;/rC:.8821,6.5568,0;2.5102,5.957,0;1.2297,7.5,0;2.8577,6.9002,0;1.5242,5.79,0;2.2192,7.6765,0;-2.5903,1.1954,0;.5734,3.2096,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.0192,4.4937,0;.9192,4.1479,0;-3.2346,1.9602,0;-.412,3.0398,0;0,2.0104,0;2.5649,8.6148,0;-2.9305,.2551,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;.3895,6.4712,0;2.8295,5.5722,0;.9086,7.8833,0;3.3507,6.9836,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-.192,4.0245,0;.1537,4.9628,0;-.4884,4.6665,0;1.3883,3.9751,0;2.245,8.9991,0;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI190856_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190856_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190856_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190856_s0.sdf