CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190757_s0 (104652)

Formula C₁₂H₂₀O₁₂

MW 356.28

InChIKey JDDPBLSRGDRQEW-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -3.63

logP -5.3033

PSA 206.6

MR 68.7674

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -509.33301

PM7_Total_Energy_ev -5287.36137

PM7_Electronic_Energy_ev -39363.89664

PM7_Dipole_Debye 8.3385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.287

PM7_LUMO_Energy_ev -0.276

PM7_COSMO_Area_square_ang 315.41

PM7_COSMO_Volue_cubic_ang 369.35

PM7_Electron_Affinity_ev 0.276

PM7_Ionization_Energy_ev 10.287

PM7_Energy_Gap_ev 10.011

PM7_Global_Hardness_ev 5.0055

PM7_Global_Softness_ev 0.1997802417340925

PM7_Chemical_Potential_ev -5.2815

PM7_Electronigativity_ev 5.2815

PM7_Back_Donation_Energy_ev -1.251375

PM7_Electrophilicity_ev 2.786359229847168

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R})-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxy]tetrahydropyran-2-carboxylic acid

SMILES C(=O)(C1C(C(C(C(O1)OCC2(C(C(C(O2)CO)O)O)O)O)O)O)O

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

InChI 1/C12H20O12/c13-1-3-4(14)9(18)12(21,24-3)2-22-11-7(17)5(15)6(16)8(23-11)10(19)20/h3-9,11,13-18,21H,1-2H2,(H,19,20)/f/h19H

InChI_3D 1S/C12H20O12/c13-1-3-4(14)9(18)12(21,24-3)2-22-11-7(17)5(15)6(16)8(23-11)10(19)20/h3-9,11,13-18,21H,1-2H2,(H,19,20)/t3-,4-,5+,6-,7+,8-,9+,11+,12+/m1/s1

AuxInfo 1/1/N:11,12,8,5,4,3,6,2,7,1,9,10,23,19,18,17,20,21,13,16,22,24,14,15/E:(19,20)/F:11,12,8,5,4,3,6,2,7,1,9,10,23,19,18,17,20,21,16,13,22,24,14,15/rA:44cCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5;s5;s6;s7;s8;s10;d1;s2s9;s8s10;s1;s3;s4;s5;s6;s7;s10;s11;s9s12;s2;s3;s4;s5;s6;s7;s8;s9;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;3.0361,5.4799,0;.8675,.4975,0;2.0493,5.3088,0;3.5006,4.5944,0;.8675,1.5027,0;1.9046,4.3177,0;4.6236,3.2522,0;1.5589,3.3794,0;-.5734,3.2096,0;0,2.0104,0;2.8061,3.8744,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.56,7.1639,0;2.5912,.7997,0;1.05,5.3482,0;.2086,4.7489,0;5.2653,2.4852,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;3.5005,5.665,0;1.0376,.0273,0;2.0162,5.8077,0;3.9161,4.8726,0;1.3597,1.4149,0;5.0071,3.5731,0;4.2401,2.9314,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9087,7.5222,0;2.9122,.4164,0;.8173,5.7907,0;-.1404,4.3908,0;5.7578,2.5714,0;

Duplicates ChEBI190757_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190757_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190757_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190757_s0.sdf

Formula	C₁₂H₂₀O₁₂
MW	356.28
InChIKey	JDDPBLSRGDRQEW-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-3.63
logP	-5.3033
PSA	206.6
MR	68.7674
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-509.33301
PM7_Total_Energy_ev	-5287.36137
PM7_Electronic_Energy_ev	-39363.89664
PM7_Dipole_Debye	8.3385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.287
PM7_LUMO_Energy_ev	-0.276
PM7_COSMO_Area_square_ang	315.41
PM7_COSMO_Volue_cubic_ang	369.35
PM7_Electron_Affinity_ev	0.276
PM7_Ionization_Energy_ev	10.287
PM7_Energy_Gap_ev	10.011
PM7_Global_Hardness_ev	5.0055
PM7_Global_Softness_ev	0.1997802417340925
PM7_Chemical_Potential_ev	-5.2815
PM7_Electronigativity_ev	5.2815
PM7_Back_Donation_Energy_ev	-1.251375
PM7_Electrophilicity_ev	2.786359229847168
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-[[(2~{S},3~{S},4~{S},5~{R})-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methoxy]tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OCC2(C(C(C(O2)CO)O)O)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(O)CO[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C12H20O12/c13-1-3-4(14)9(18)12(21,24-3)2-22-11-7(17)5(15)6(16)8(23-11)10(19)20/h3-9,11,13-18,21H,1-2H2,(H,19,20)/f/h19H
InChI_3D	1S/C12H20O12/c13-1-3-4(14)9(18)12(21,24-3)2-22-11-7(17)5(15)6(16)8(23-11)10(19)20/h3-9,11,13-18,21H,1-2H2,(H,19,20)/t3-,4-,5+,6-,7+,8-,9+,11+,12+/m1/s1
AuxInfo	1/1/N:11,12,8,5,4,3,6,2,7,1,9,10,23,19,18,17,20,21,13,16,22,24,14,15/E:(19,20)/F:11,12,8,5,4,3,6,2,7,1,9,10,23,19,18,17,20,21,16,13,22,24,14,15/rA:44cCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;;s4;s5;s5;s6;s7;s8;s10;d1;s2s9;s8s10;s1;s3;s4;s5;s6;s7;s10;s11;s9s12;s2;s3;s4;s5;s6;s7;s8;s9;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;3.0361,5.4799,0;.8675,.4975,0;2.0493,5.3088,0;3.5006,4.5944,0;.8675,1.5027,0;1.9046,4.3177,0;4.6236,3.2522,0;1.5589,3.3794,0;-.5734,3.2096,0;0,2.0104,0;2.8061,3.8744,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.56,7.1639,0;2.5912,.7997,0;1.05,5.3482,0;.2086,4.7489,0;5.2653,2.4852,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;3.5005,5.665,0;1.0376,.0273,0;2.0162,5.8077,0;3.9161,4.8726,0;1.3597,1.4149,0;5.0071,3.5731,0;4.2401,2.9314,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9087,7.5222,0;2.9122,.4164,0;.8173,5.7907,0;-.1404,4.3908,0;5.7578,2.5714,0;
Duplicates	ChEBI190757_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190757_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190757_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190757_s0.sdf