CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192296 (105929)

Formula C₁₃H₁₆O₁₀

MW 332.26

InChIKey YPSNWSNUXIIKHO-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.64

logP -2.0253

PSA 177.14

MR 71.5925

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -394.21086

PM7_Total_Energy_ev -4765.26109

PM7_Electronic_Energy_ev -33148.20702

PM7_Dipole_Debye 5.16785

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.019

PM7_LUMO_Energy_ev -1.451

PM7_COSMO_Area_square_ang 306.98

PM7_COSMO_Volue_cubic_ang 349.35

PM7_Electron_Affinity_ev 1.451

PM7_Ionization_Energy_ev 10.019

PM7_Energy_Gap_ev 8.568

PM7_Global_Hardness_ev 4.284

PM7_Global_Softness_ev 0.2334267040149393

PM7_Chemical_Potential_ev -5.735

PM7_Electronigativity_ev 5.735

PM7_Back_Donation_Energy_ev -1.071

PM7_Electrophilicity_ev 3.8387284080298785

OPENEYE_Name 3,5-dihydroxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoic acid

SMILES c1c(cc(c(c1O)OC2C(C(C(C(O2)CO)O)O)O)O)C(=O)O

Canonical_SMILES OC[C@H]1O[C@@H](Oc2c(O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C13H16O10/c14-3-7-8(17)9(18)10(19)13(22-7)23-11-5(15)1-4(12(20)21)2-6(11)16/h1-2,7-10,13-19H,3H2,(H,20,21)/f/h20H

InChI_3D 1S/C13H16O10/c14-3-7-8(17)9(18)10(19)13(22-7)23-11-5(15)1-4(12(20)21)2-6(11)16/h1-2,7-10,13-19H,3H2,(H,20,21)/t7-,8-,9+,10-,13+/m1/s1

AuxInfo 1/1/N:1,2,13,3,4,5,11,9,8,10,6,7,12,22,16,17,20,19,21,14,18,15,23/E:(1,2)(5,6)(15,16)(20,21)/F:1,2,13,3,4,5,11,9,8,10,6,7,12,22,16,17,20,19,21,18,14,15,23/E:(1,2)(5,6)(15,16)/rA:39cCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s8;s9;s10;s11;d7;s11s12;s4;s5;s7;s8;s9;s10;s13;s6s12;s1;s2;s8;s9;s10;s11;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;/rC:3.8369,2.0128,0;3.5424,3.7226,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;2.1987,2.6108,0;5.1654,3.1219,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.8052,2.3533,0;0,2.0104,0;2.5034,.9027,0;1.9143,4.3224,0;5.5111,4.0602,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;-1.8182,4.0831,0;1.2132,2.441,0;4.1574,1.6289,0;3.7159,4.1915,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.8244,.5194,0;1.4213,4.2389,0;6.0039,4.1451,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;-2.311,4.168,0;

Duplicates ChEBI192296

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192296.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192296.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192296.sdf

Formula	C₁₃H₁₆O₁₀
MW	332.26
InChIKey	YPSNWSNUXIIKHO-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.64
logP	-2.0253
PSA	177.14
MR	71.5925
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-394.21086
PM7_Total_Energy_ev	-4765.26109
PM7_Electronic_Energy_ev	-33148.20702
PM7_Dipole_Debye	5.16785
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.019
PM7_LUMO_Energy_ev	-1.451
PM7_COSMO_Area_square_ang	306.98
PM7_COSMO_Volue_cubic_ang	349.35
PM7_Electron_Affinity_ev	1.451
PM7_Ionization_Energy_ev	10.019
PM7_Energy_Gap_ev	8.568
PM7_Global_Hardness_ev	4.284
PM7_Global_Softness_ev	0.2334267040149393
PM7_Chemical_Potential_ev	-5.735
PM7_Electronigativity_ev	5.735
PM7_Back_Donation_Energy_ev	-1.071
PM7_Electrophilicity_ev	3.8387284080298785
OPENEYE_Name	3,5-dihydroxy-4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoic acid
SMILES	c1c(cc(c(c1O)OC2C(C(C(C(O2)CO)O)O)O)O)C(=O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2c(O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C13H16O10/c14-3-7-8(17)9(18)10(19)13(22-7)23-11-5(15)1-4(12(20)21)2-6(11)16/h1-2,7-10,13-19H,3H2,(H,20,21)/f/h20H
InChI_3D	1S/C13H16O10/c14-3-7-8(17)9(18)10(19)13(22-7)23-11-5(15)1-4(12(20)21)2-6(11)16/h1-2,7-10,13-19H,3H2,(H,20,21)/t7-,8-,9+,10-,13+/m1/s1
AuxInfo	1/1/N:1,2,13,3,4,5,11,9,8,10,6,7,12,22,16,17,20,19,21,14,18,15,23/E:(1,2)(5,6)(15,16)(20,21)/F:1,2,13,3,4,5,11,9,8,10,6,7,12,22,16,17,20,19,21,18,14,15,23/E:(1,2)(5,6)(15,16)/rA:39cCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s8;s9;s10;s11;d7;s11s12;s4;s5;s7;s8;s9;s10;s13;s6s12;s1;s2;s8;s9;s10;s11;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;/rC:3.8369,2.0128,0;3.5424,3.7226,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;2.1987,2.6108,0;5.1654,3.1219,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.8052,2.3533,0;0,2.0104,0;2.5034,.9027,0;1.9143,4.3224,0;5.5111,4.0602,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.2077,-.4429,0;-1.8182,4.0831,0;1.2132,2.441,0;4.1574,1.6289,0;3.7159,4.1915,0;-.321,-.3833,0;-1.36,.5838,0;1.36,.5838,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.8244,.5194,0;1.4213,4.2389,0;6.0039,4.1451,0;.9521,-1.8113,0;-1.9551,-1.2359,0;1.6999,-.5306,0;-2.311,4.168,0;
Duplicates	ChEBI192296
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192296.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192296.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192296.sdf