CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3293 (1159)

Formula C₁₅H₁₈O₉

MW 342.3

InChIKey QOPSZFXPZWQLOG-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 11

Unbranched_Chain 2

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 -1.24

logP -1.3313

PSA 156.91

MR 79.28

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.28537

PM7_Total_Energy_ev -4742.24778

PM7_Electronic_Energy_ev -33670.4228

PM7_Dipole_Debye 2.25819

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.605

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 336.26

PM7_COSMO_Volue_cubic_ang 378.56

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 9.605

PM7_Energy_Gap_ev 8.504

PM7_Global_Hardness_ev 4.252

PM7_Global_Softness_ev 0.23518344308560676

PM7_Chemical_Potential_ev -5.353

PM7_Electronigativity_ev 5.353

PM7_Back_Donation_Energy_ev -1.063

PM7_Electrophilicity_ev 3.369544802445908

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

SMILES c1cc(c(cc1C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(/C=C/C(=O)O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/f/h18H

InChI_3D 1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1

AuxInfo 1/1/N:1,7,2,8,3,15,4,5,6,13,9,11,10,12,14,23,18,16,19,21,20,22,24,17/E:(18,19)/F:1,7,2,8,3,15,4,5,6,13,9,11,10,12,14,23,18,19,16,21,20,22,24,17/rA:42cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;s10;s11;s12;s13;d9;s13s14;s5;s9;s10;s11;s12;s15;s6s14;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s15;s18;s19;s20;s21;s22;s23;/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;4.4778,1.2451,0;4.1334,.3063,0;4.7743,-.4614,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.7596,-.2902,0;0,2.0104,0;1.9143,4.3224,0;4.43,-1.4002,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.6727,3.037,0;3.7159,4.1915,0;2.6748,1.3724,0;4.9704,1.3307,0;3.6408,.2207,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0885,4.791,0;4.7504,-1.784,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI3293

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3293.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3293.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3293.sdf

Formula	C₁₅H₁₈O₉
MW	342.3
InChIKey	QOPSZFXPZWQLOG-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	11
Unbranched_Chain	2
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	-1.24
logP	-1.3313
PSA	156.91
MR	79.28
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.28537
PM7_Total_Energy_ev	-4742.24778
PM7_Electronic_Energy_ev	-33670.4228
PM7_Dipole_Debye	2.25819
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.605
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	336.26
PM7_COSMO_Volue_cubic_ang	378.56
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	9.605
PM7_Energy_Gap_ev	8.504
PM7_Global_Hardness_ev	4.252
PM7_Global_Softness_ev	0.23518344308560676
PM7_Chemical_Potential_ev	-5.353
PM7_Electronigativity_ev	5.353
PM7_Back_Donation_Energy_ev	-1.063
PM7_Electrophilicity_ev	3.369544802445908
OPENEYE_Name	(~{E})-3-[4-hydroxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]prop-2-enoic acid
SMILES	c1cc(c(cc1C=CC(=O)O)OC2C(C(C(C(O2)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(/C=C/C(=O)O)ccc2O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/f/h18H
InChI_3D	1S/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-5-7(1-3-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2+/t10-,12-,13+,14-,15-/m1/s1
AuxInfo	1/1/N:1,7,2,8,3,15,4,5,6,13,9,11,10,12,14,23,18,16,19,21,20,22,24,17/E:(18,19)/F:1,7,2,8,3,15,4,5,6,13,9,11,10,12,14,23,18,19,16,21,20,22,24,17/rA:42cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;s10;s10;s11;s12;s13;d9;s13s14;s5;s9;s10;s11;s12;s15;s6s14;s1;s2;s3;s7;s8;s10;s11;s12;s13;s14;s15;s15;s18;s19;s20;s21;s22;s23;/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;4.4778,1.2451,0;4.1334,.3063,0;4.7743,-.4614,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.7596,-.2902,0;0,2.0104,0;1.9143,4.3224,0;4.43,-1.4002,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.6727,3.037,0;3.7159,4.1915,0;2.6748,1.3724,0;4.9704,1.3307,0;3.6408,.2207,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.0885,4.791,0;4.7504,-1.784,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI3293
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3293.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3293.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/ChEBI3293.sdf