CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188434_s0 (102762)

Formula C₁₂H₁₄O₉

MW 302.24

InChIKey JORZPQFNVBCCQX-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -1.7

logP -1.6312

PSA 156.91

MR 65.2432

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -345.06824

PM7_Total_Energy_ev -4319.89681

PM7_Electronic_Energy_ev -29302.74831

PM7_Dipole_Debye 3.70867

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -0.394

PM7_COSMO_Area_square_ang 273.1

PM7_COSMO_Volue_cubic_ang 317.95

PM7_Electron_Affinity_ev 0.394

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 8.859

PM7_Global_Hardness_ev 4.4295

PM7_Global_Softness_ev 0.2257591150242691

PM7_Chemical_Potential_ev -4.8235

PM7_Electronigativity_ev 4.8235

PM7_Back_Donation_Energy_ev -1.107375

PM7_Electrophilicity_ev 2.626272970989954

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-6-(2,4-dihydroxyphenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(c(cc1O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](Oc2ccc(cc2O)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C12H14O9/c13-4-1-2-6(5(14)3-4)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h1-3,7-10,12-17H,(H,18,19)/f/h18H

InChI_3D 1S/C12H14O9/c13-4-1-2-6(5(14)3-4)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h1-3,7-10,12-17H,(H,18,19)/t7-,8-,9-,10-,12+/m0/s1

AuxInfo 1/1/N:1,2,3,4,6,5,10,9,11,8,7,12,15,16,19,18,20,13,17,21,14/E:(18,19)/F:1,2,3,4,6,5,10,9,11,8,7,12,15,16,19,18,20,17,13,21,14/rA:35cCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s8;s9;s10;s11;d7;s8s12;s4;s6;s7;s9;s10;s11;s5s12;s1;s2;s3;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;/rC:3.825,2.0061,0;2.8395,1.8364,0;3.5354,3.7169,0;4.1762,2.9424,0;2.1987,2.6108,0;2.5434,3.555,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.5734,3.2096,0;0,2.0104,0;5.1625,3.1078,0;1.9059,4.3255,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1438,1.6209,0;2.666,1.3674,0;3.7111,4.185,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.3374,3.5763,0;1.4129,4.242,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI188434_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188434_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188434_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188434_s0.sdf

Formula	C₁₂H₁₄O₉
MW	302.24
InChIKey	JORZPQFNVBCCQX-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-1.7
logP	-1.6312
PSA	156.91
MR	65.2432
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-345.06824
PM7_Total_Energy_ev	-4319.89681
PM7_Electronic_Energy_ev	-29302.74831
PM7_Dipole_Debye	3.70867
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-0.394
PM7_COSMO_Area_square_ang	273.1
PM7_COSMO_Volue_cubic_ang	317.95
PM7_Electron_Affinity_ev	0.394
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	8.859
PM7_Global_Hardness_ev	4.4295
PM7_Global_Softness_ev	0.2257591150242691
PM7_Chemical_Potential_ev	-4.8235
PM7_Electronigativity_ev	4.8235
PM7_Back_Donation_Energy_ev	-1.107375
PM7_Electrophilicity_ev	2.626272970989954
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-6-(2,4-dihydroxyphenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(c(cc1O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](Oc2ccc(cc2O)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C12H14O9/c13-4-1-2-6(5(14)3-4)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h1-3,7-10,12-17H,(H,18,19)/f/h18H
InChI_3D	1S/C12H14O9/c13-4-1-2-6(5(14)3-4)20-12-9(17)7(15)8(16)10(21-12)11(18)19/h1-3,7-10,12-17H,(H,18,19)/t7-,8-,9-,10-,12+/m0/s1
AuxInfo	1/1/N:1,2,3,4,6,5,10,9,11,8,7,12,15,16,19,18,20,13,17,21,14/E:(18,19)/F:1,2,3,4,6,5,10,9,11,8,7,12,15,16,19,18,20,17,13,21,14/rA:35cCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s7;s8;s9;s10;s11;d7;s8s12;s4;s6;s7;s9;s10;s11;s5s12;s1;s2;s3;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;/rC:3.825,2.0061,0;2.8395,1.8364,0;3.5354,3.7169,0;4.1762,2.9424,0;2.1987,2.6108,0;2.5434,3.555,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.5734,3.2096,0;0,2.0104,0;5.1625,3.1078,0;1.9059,4.3255,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;1.2132,2.441,0;4.1438,1.6209,0;2.666,1.3674,0;3.7111,4.185,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;5.3374,3.5763,0;1.4129,4.242,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI188434_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188434_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188434_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188434_s0.sdf