CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185330_s0 (99966)

Formula C₁₃H₁₆O₁₀

MW 332.26

InChIKey XRCRYNCPNYQMOB-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 -398.79661

PM7_Total_Energy_ev -4765.38698

PM7_Electronic_Energy_ev -33291.25255

PM7_Dipole_Debye 2.59857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.543

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 306.27

PM7_COSMO_Volue_cubic_ang 348.1

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 9.543

PM7_Energy_Gap_ev 8.353

PM7_Global_Hardness_ev 4.1765

PM7_Global_Softness_ev 0.23943493355680595

PM7_Chemical_Potential_ev -5.3665

PM7_Electronigativity_ev 5.3665

PM7_Back_Donation_Energy_ev -1.044125

PM7_Electrophilicity_ev 3.4477819047048963

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

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

Canonical_SMILES OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O)C(=O)O)[C@H]([C@H]([C@@H]1O)O)O

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

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

AuxInfo 1/1/N:1,2,13,3,4,5,11,6,9,8,10,7,12,22,16,17,20,19,21,14,18,23,15/E:(20,21)/F:1,2,13,3,4,5,11,6,9,8,10,7,12,22,16,17,20,19,21,18,14,23,15/rA:39cCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s8;s9;s10;s11;d7;s11s12;s4;s6;s7;s8;s9;s10;s13;s5s12;s1;s2;s8;s9;s10;s11;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;/rC:4.1762,2.9424,0;2.8395,1.8364,0;3.825,2.0061,0;3.5354,3.7169,0;2.1987,2.6108,0;2.5434,3.555,0;4.4625,1.2356,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.4485,1.4025,0;0,2.0104,0;3.8867,4.6532,0;1.9059,4.3255,0;4.114,.2983,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.6694,3.0251,0;2.666,1.3674,0;-.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;4.3799,4.7351,0;2.0801,4.7941,0;4.4328,-.0869,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;

Duplicates ChEBI185330_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185330_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185330_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185330_s0.sdf

Formula	C₁₃H₁₆O₁₀
MW	332.26
InChIKey	XRCRYNCPNYQMOB-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	-398.79661
PM7_Total_Energy_ev	-4765.38698
PM7_Electronic_Energy_ev	-33291.25255
PM7_Dipole_Debye	2.59857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.543
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	306.27
PM7_COSMO_Volue_cubic_ang	348.1
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	9.543
PM7_Energy_Gap_ev	8.353
PM7_Global_Hardness_ev	4.1765
PM7_Global_Softness_ev	0.23943493355680595
PM7_Chemical_Potential_ev	-5.3665
PM7_Electronigativity_ev	5.3665
PM7_Back_Donation_Energy_ev	-1.044125
PM7_Electrophilicity_ev	3.4477819047048963
OPENEYE_Name	3,4-dihydroxy-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-benzoic acid
SMILES	c1c(cc(c(c1O)O)OC2C(C(C(C(O2)CO)O)O)O)C(=O)O
Canonical_SMILES	OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O)C(=O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C13H16O10/c14-3-7-9(17)10(18)11(19)13(23-7)22-6-2-4(12(20)21)1-5(15)8(6)16/h1-2,7,9-11,13-19H,3H2,(H,20,21)/f/h20H
InChI_3D	1S/C13H16O10/c14-3-7-9(17)10(18)11(19)13(23-7)22-6-2-4(12(20)21)1-5(15)8(6)16/h1-2,7,9-11,13-19H,3H2,(H,20,21)/t7-,9-,10+,11+,13-/m1/s1
AuxInfo	1/1/N:1,2,13,3,4,5,11,6,9,8,10,7,12,22,16,17,20,19,21,14,18,23,15/E:(20,21)/F:1,2,13,3,4,5,11,6,9,8,10,7,12,22,16,17,20,19,21,18,14,23,15/rA:39cCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;;s8;s8;s9;s10;s11;d7;s11s12;s4;s6;s7;s8;s9;s10;s13;s5s12;s1;s2;s8;s9;s10;s11;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;/rC:4.1762,2.9424,0;2.8395,1.8364,0;3.825,2.0061,0;3.5354,3.7169,0;2.1987,2.6108,0;2.5434,3.555,0;4.4625,1.2356,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;5.4485,1.4025,0;0,2.0104,0;3.8867,4.6532,0;1.9059,4.3255,0;4.114,.2983,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.2132,2.441,0;4.6694,3.0251,0;2.666,1.3674,0;-.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;4.3799,4.7351,0;2.0801,4.7941,0;4.4328,-.0869,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;
Duplicates	ChEBI185330_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185330_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185330_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185330_s0.sdf