CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191458_s0_t0 (105261)

Formula C₁₀H₁₄O₉

MW 278.22

InChIKey CMPVKMSVRPPYHP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.56

logP -2.305

PSA 145.91

MR 55.566

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.87316

PM7_Total_Energy_ev -4073.59312

PM7_Electronic_Energy_ev -25262.96001

PM7_Dipole_Debye 3.25328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.656

PM7_LUMO_Energy_ev -0.579

PM7_COSMO_Area_square_ang 268.91

PM7_COSMO_Volue_cubic_ang 294.57

PM7_Electron_Affinity_ev 0.579

PM7_Ionization_Energy_ev 9.656

PM7_Energy_Gap_ev 9.077

PM7_Global_Hardness_ev 4.5385

PM7_Global_Softness_ev 0.22033711578715434

PM7_Chemical_Potential_ev -5.1175

PM7_Electronigativity_ev 5.1175

PM7_Back_Donation_Energy_ev -1.134625

PM7_Electrophilicity_ev 2.8851830175168005

OPENEYE_Name (2~{S})-3,4-dihydroxy-2-[[(2~{R},3~{S},4~{R},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]-2~{H}-furan-5-one

SMILES C1(=C(C(OC1=O)COC2C(C(C(CO2)O)O)O)O)O

Canonical_SMILES O[C@@H]1CO[C@@H]([C@H]([C@@H]1O)O)OC[C@@H]1OC(=O)C(=C1O)O

InChI 1/C10H14O9/c11-3-1-17-10(8(15)5(3)12)18-2-4-6(13)7(14)9(16)19-4/h3-5,8,10-15H,1-2H2

InChI_3D 1S/C10H14O9/c11-3-1-17-10(8(15)5(3)12)18-2-4-6(13)7(14)9(16)19-4/h3-5,8,10-15H,1-2H2/t3-,4+,5-,8+,10-/m1/s1

AuxInfo 1/0/N:4,10,6,5,7,2,1,8,3,9,16,17,15,14,18,11,13,19,12/rA:33cCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;s6;s7;s8;s5;d3;s3s5;s4s9;s1;s2;s6;s7;s8;s9s10;s4;s4;s5;s6;s7;s8;s9;s10;s10;s14;s15;s16;s17;s18;/rC:3.2953,6.1836,0;2.3086,6.0125,0;3.7599,5.2982,0;-.8675,1.5027,0;2.1639,5.0215,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.5589,3.3794,0;4.7498,5.1566,0;3.0654,4.5782,0;0,2.0104,0;3.7375,7.0806,0;1.5921,6.7101,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.6793,5.1447,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.0281,3.2065,0;1.0898,3.5522,0;3.4596,7.4963,0;1.1109,6.5743,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI191458_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191458_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191458_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191458_s0_t0.sdf

Formula	C₁₀H₁₄O₉
MW	278.22
InChIKey	CMPVKMSVRPPYHP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.56
logP	-2.305
PSA	145.91
MR	55.566
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.87316
PM7_Total_Energy_ev	-4073.59312
PM7_Electronic_Energy_ev	-25262.96001
PM7_Dipole_Debye	3.25328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.656
PM7_LUMO_Energy_ev	-0.579
PM7_COSMO_Area_square_ang	268.91
PM7_COSMO_Volue_cubic_ang	294.57
PM7_Electron_Affinity_ev	0.579
PM7_Ionization_Energy_ev	9.656
PM7_Energy_Gap_ev	9.077
PM7_Global_Hardness_ev	4.5385
PM7_Global_Softness_ev	0.22033711578715434
PM7_Chemical_Potential_ev	-5.1175
PM7_Electronigativity_ev	5.1175
PM7_Back_Donation_Energy_ev	-1.134625
PM7_Electrophilicity_ev	2.8851830175168005
OPENEYE_Name	(2~{S})-3,4-dihydroxy-2-[[(2~{R},3~{S},4~{R},5~{R})-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]-2~{H}-furan-5-one
SMILES	C1(=C(C(OC1=O)COC2C(C(C(CO2)O)O)O)O)O
Canonical_SMILES	O[C@@H]1CO[C@@H]([C@H]([C@@H]1O)O)OC[C@@H]1OC(=O)C(=C1O)O
InChI	1/C10H14O9/c11-3-1-17-10(8(15)5(3)12)18-2-4-6(13)7(14)9(16)19-4/h3-5,8,10-15H,1-2H2
InChI_3D	1S/C10H14O9/c11-3-1-17-10(8(15)5(3)12)18-2-4-6(13)7(14)9(16)19-4/h3-5,8,10-15H,1-2H2/t3-,4+,5-,8+,10-/m1/s1
AuxInfo	1/0/N:4,10,6,5,7,2,1,8,3,9,16,17,15,14,18,11,13,19,12/rA:33cCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2;s4;s6;s7;s8;s5;d3;s3s5;s4s9;s1;s2;s6;s7;s8;s9s10;s4;s4;s5;s6;s7;s8;s9;s10;s10;s14;s15;s16;s17;s18;/rC:3.2953,6.1836,0;2.3086,6.0125,0;3.7599,5.2982,0;-.8675,1.5027,0;2.1639,5.0215,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.5589,3.3794,0;4.7498,5.1566,0;3.0654,4.5782,0;0,2.0104,0;3.7375,7.0806,0;1.5921,6.7101,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.6793,5.1447,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.0281,3.2065,0;1.0898,3.5522,0;3.4596,7.4963,0;1.1109,6.5743,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI191458_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191458_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191458_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191458_s0_t0.sdf