CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189722 (103870)

Formula C₁₅H₁₆O₉

MW 340.29

InChIKey SOKJXEKPKWKYKR-AVPLDXOJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

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 -0.4

logP -0.9446

PSA 153.75

MR 77.867

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.50102

PM7_Total_Energy_ev -4715.50374

PM7_Electronic_Energy_ev -31800.6881

PM7_Dipole_Debye 3.4119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.42

PM7_LUMO_Energy_ev -0.91

PM7_COSMO_Area_square_ang 337.32

PM7_COSMO_Volue_cubic_ang 370.08

PM7_Electron_Affinity_ev 0.91

PM7_Ionization_Energy_ev 9.42

PM7_Energy_Gap_ev 8.51

PM7_Global_Hardness_ev 4.255

PM7_Global_Softness_ev 0.23501762632197415

PM7_Chemical_Potential_ev -5.165

PM7_Electronigativity_ev 5.165

PM7_Back_Donation_Energy_ev -1.06375

PM7_Electrophilicity_ev 3.1348090481786133

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

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

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

InChI 1/C15H16O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)/f/h16,21H

InChI_3D 1S/C15H16O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)/b6-3+/t10-,11-,12+,13-,15+/m0/s1

AuxInfo 1/1/N:1,2,7,3,4,8,5,6,9,13,12,14,11,10,15,16,19,22,21,23,17,20,24,18/E:(1,2)(4,5)(16,17)(21,22)/F:1,2,7,3,4,8,5,6,9,13,12,14,11,10,15,19,16,22,21,23,20,17,24,18/E:(1,2)(4,5)/rA:40cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s11;s12;s13;s14;d9;d10;s11s15;s9;s10;s12;s13;s14;s6s15;s1;s2;s3;s4;s7;s8;s11;s12;s13;s14;s15;s19;s20;s21;s22;s23;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;5.1654,3.1219,0;5.5111,4.0602,0;6.4966,4.23,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.1364,3.4614,0;-.5734,3.2096,0;0,2.0104,0;6.8423,5.1683,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;5.4853,2.7376,0;5.1912,4.4445,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;7.335,5.2532,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI189722

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189722.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189722.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189722.sdf

Formula	C₁₅H₁₆O₉
MW	340.29
InChIKey	SOKJXEKPKWKYKR-AVPLDXOJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
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	-0.4
logP	-0.9446
PSA	153.75
MR	77.867
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.50102
PM7_Total_Energy_ev	-4715.50374
PM7_Electronic_Energy_ev	-31800.6881
PM7_Dipole_Debye	3.4119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.42
PM7_LUMO_Energy_ev	-0.91
PM7_COSMO_Area_square_ang	337.32
PM7_COSMO_Volue_cubic_ang	370.08
PM7_Electron_Affinity_ev	0.91
PM7_Ionization_Energy_ev	9.42
PM7_Energy_Gap_ev	8.51
PM7_Global_Hardness_ev	4.255
PM7_Global_Softness_ev	0.23501762632197415
PM7_Chemical_Potential_ev	-5.165
PM7_Electronigativity_ev	5.165
PM7_Back_Donation_Energy_ev	-1.06375
PM7_Electrophilicity_ev	3.1348090481786133
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-6-[4-[(~{E})-2-carboxyvinyl]phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)/C=C/c1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C15H16O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)/f/h16,21H
InChI_3D	1S/C15H16O9/c16-9(17)6-3-7-1-4-8(5-2-7)23-15-12(20)10(18)11(19)13(24-15)14(21)22/h1-6,10-13,15,18-20H,(H,16,17)(H,21,22)/b6-3+/t10-,11-,12+,13-,15+/m0/s1
AuxInfo	1/1/N:1,2,7,3,4,8,5,6,9,13,12,14,11,10,15,16,19,22,21,23,17,20,24,18/E:(1,2)(4,5)(16,17)(21,22)/F:1,2,7,3,4,8,5,6,9,13,12,14,11,10,15,19,16,22,21,23,20,17,24,18/E:(1,2)(4,5)/rA:40cCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s11;s12;s13;s14;d9;d10;s11s15;s9;s10;s12;s13;s14;s6s15;s1;s2;s3;s4;s7;s8;s11;s12;s13;s14;s15;s19;s20;s21;s22;s23;/rC:3.8369,2.0128,0;3.5424,3.7226,0;2.8463,1.8421,0;2.5517,3.5519,0;4.1799,2.9521,0;2.1987,2.6108,0;5.1654,3.1219,0;5.5111,4.0602,0;6.4966,4.23,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.1364,3.4614,0;-.5734,3.2096,0;0,2.0104,0;6.8423,5.1683,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1574,1.6289,0;3.7159,4.1915,0;2.6748,1.3724,0;2.233,3.9371,0;5.4853,2.7376,0;5.1912,4.4445,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;7.335,5.2532,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI189722
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189722.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189722.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189722.sdf