CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188915 (103195)

Formula C₁₇H₁₈O₁₀

MW 382.32

InChIKey QFIOCPUZLBGHSQ-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -1.47

logP -1.4012

PSA 166.89

MR 88.174

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -369.34608

PM7_Total_Energy_ev -5283.33709

PM7_Electronic_Energy_ev -38783.64046

PM7_Dipole_Debye 7.99763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.425

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 364.96

PM7_COSMO_Volue_cubic_ang 415.43

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 9.425

PM7_Energy_Gap_ev 8.382

PM7_Global_Hardness_ev 4.191

PM7_Global_Softness_ev 0.23860653781913624

PM7_Chemical_Potential_ev -5.234

PM7_Electronigativity_ev 5.234

PM7_Back_Donation_Energy_ev -1.04775

PM7_Electrophilicity_ev 3.268283941780005

OPENEYE_Name 2-[2-oxo-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-yl]acetic acid

SMILES c1cc(cc2c1c(cc(=O)o2)CC(=O)O)OC3C(C(C(C(O3)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3CC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C17H18O10/c18-6-11-14(22)15(23)16(24)17(27-11)25-8-1-2-9-7(3-12(19)20)4-13(21)26-10(9)5-8/h1-2,4-5,11,14-18,22-24H,3,6H2,(H,19,20)/f/h19H

InChI_3D 1S/C17H18O10/c18-6-11-14(22)15(23)16(24)17(27-11)25-8-1-2-9-7(3-12(19)20)4-13(21)26-10(9)5-8/h1-2,4-5,11,14-18,22-24H,3,6H2,(H,19,20)/t11-,14-,15+,16-,17-/m1/s1

AuxInfo 1/1/N:2,1,16,7,3,17,8,6,4,5,14,10,9,12,11,13,15,26,19,22,18,24,23,25,27,20,21/E:(19,20)/F:2,1,16,7,3,17,8,6,4,5,14,10,9,12,11,13,15,26,22,19,18,24,23,25,27,20,21/rA:45cCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s7;;;s11;s11;s12;s13;s8s10;s14;d9;d10;s5s9;s14s15;s10;s11;s12;s13;s17;s6s15;s1;s2;s3;s7;s11;s12;s13;s14;s15;s16;s16;s17;s17;s22;s23;s24;s25;s26;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;2.5971,-2.5032,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;2.5999,-1.5032,0;-2.4882,3.7574,0;4.3446,1.5014,0;1.7297,-3.0008,0;2.6052,1.5109,0;-2.0768,1.9447,0;3.4617,-3.0056,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;3.0998,-1.5046,0;2.0999,-1.5018,0;-2.9599,3.9233,0;-2.0165,3.5915,0;3.4604,-3.5056,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;

Duplicates ChEBI188915

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188915.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188915.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188915.sdf

Formula	C₁₇H₁₈O₁₀
MW	382.32
InChIKey	QFIOCPUZLBGHSQ-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-1.47
logP	-1.4012
PSA	166.89
MR	88.174
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-369.34608
PM7_Total_Energy_ev	-5283.33709
PM7_Electronic_Energy_ev	-38783.64046
PM7_Dipole_Debye	7.99763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.425
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	364.96
PM7_COSMO_Volue_cubic_ang	415.43
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	9.425
PM7_Energy_Gap_ev	8.382
PM7_Global_Hardness_ev	4.191
PM7_Global_Softness_ev	0.23860653781913624
PM7_Chemical_Potential_ev	-5.234
PM7_Electronigativity_ev	5.234
PM7_Back_Donation_Energy_ev	-1.04775
PM7_Electrophilicity_ev	3.268283941780005
OPENEYE_Name	2-[2-oxo-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-yl]acetic acid
SMILES	c1cc(cc2c1c(cc(=O)o2)CC(=O)O)OC3C(C(C(C(O3)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3CC(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C17H18O10/c18-6-11-14(22)15(23)16(24)17(27-11)25-8-1-2-9-7(3-12(19)20)4-13(21)26-10(9)5-8/h1-2,4-5,11,14-18,22-24H,3,6H2,(H,19,20)/f/h19H
InChI_3D	1S/C17H18O10/c18-6-11-14(22)15(23)16(24)17(27-11)25-8-1-2-9-7(3-12(19)20)4-13(21)26-10(9)5-8/h1-2,4-5,11,14-18,22-24H,3,6H2,(H,19,20)/t11-,14-,15+,16-,17-/m1/s1
AuxInfo	1/1/N:2,1,16,7,3,17,8,6,4,5,14,10,9,12,11,13,15,26,19,22,18,24,23,25,27,20,21/E:(19,20)/F:2,1,16,7,3,17,8,6,4,5,14,10,9,12,11,13,15,26,22,19,18,24,23,25,27,20,21/rA:45cCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s4d7;s7;;;s11;s11;s12;s13;s8s10;s14;d9;d10;s5s9;s14s15;s10;s11;s12;s13;s17;s6s15;s1;s2;s3;s7;s11;s12;s13;s14;s15;s16;s16;s17;s17;s22;s23;s24;s25;s26;/rC:.868,-.4978,0;;.868,1.5138,0;1.736,-.0012,0;1.7374,1.0057,0;0,1.0057,0;3.4761,-.0036,0;2.6026,-.5032,0;3.4774,1.0034,0;2.5971,-2.5032,0;-3.3584,.3957,0;-3.7096,1.332,0;-2.3728,.226,0;-3.0688,2.1065,0;-1.732,1.0005,0;2.5999,-1.5032,0;-2.4882,3.7574,0;4.3446,1.5014,0;1.7297,-3.0008,0;2.6052,1.5109,0;-2.0768,1.9447,0;3.4617,-3.0056,0;-3.3479,-1.3543,0;-5.2173,.4436,0;-1.5038,-.2688,0;-2.1564,4.7007,0;-.8675,1.5031,0;.8677,-.9978,0;-.4327,-.2506,0;.8678,2.0138,0;3.9084,-.2548,0;-3.8501,.305,0;-4.034,1.7125,0;-2.5415,-.2447,0;-3.504,2.3526,0;-1.4088,.6191,0;3.0998,-1.5046,0;2.0999,-1.5018,0;-2.9599,3.9233,0;-2.0165,3.5915,0;3.4604,-3.5056,0;-3.7794,-1.6068,0;-5.6525,.6898,0;-1.5008,-.7688,0;-2.4819,5.0802,0;
Duplicates	ChEBI188915
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188915.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188915.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188915.sdf