CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108262_s0 (8829)

Formula C₈H₁₄O₇

MW 222.19

InChIKey DDVBSNPLHUUBOJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.1

logP -2.9982

PSA 116.45

MR 45.4732

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.21865

PM7_Total_Energy_ev -3238.35523

PM7_Electronic_Energy_ev -19145.31997

PM7_Dipole_Debye 4.15066

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.352

PM7_LUMO_Energy_ev 0.588

PM7_COSMO_Area_square_ang 226.95

PM7_COSMO_Volue_cubic_ang 245.3

PM7_Electron_Affinity_ev -0.588

PM7_Ionization_Energy_ev 10.352

PM7_Energy_Gap_ev 10.94

PM7_Global_Hardness_ev 5.47

PM7_Global_Softness_ev 0.18281535648994515

PM7_Chemical_Potential_ev -4.882

PM7_Electronigativity_ev 4.882

PM7_Back_Donation_Energy_ev -1.3675

PM7_Electrophilicity_ev 2.17860365630713

OPENEYE_Name methyl (2~{R},3~{R},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-carboxylate

SMILES C(=O)(C1C(C(C(C(O1)CO)O)O)O)OC

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

InChI 1/C8H14O7/c1-14-8(13)7-6(12)5(11)4(10)3(2-9)15-7/h3-7,9-12H,2H2,1H3

InChI_3D 1S/C8H14O7/c1-14-8(13)7-6(12)5(11)4(10)3(2-9)15-7/h3-7,9-12H,2H2,1H3/t3-,4+,5+,6+,7+/m0/s1

AuxInfo 1/0/N:7,8,6,5,4,3,2,1,14,13,12,11,9,15,10/rA:29cCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;s6;d1;s2s6;s3;s4;s5;s8;s1s7;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s11;s12;s13;s14;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.9192,4.1479,0;1.4725,3.1448,0;-2.1987,2.6108,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-.5734,3.2096,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-.45,4.3208,0;-1.3883,3.9751,0;-1.092,4.6171,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;

Duplicates CHEMBL108262_s0;CHEMBL133617;CHEMBL135181;CHEMBL284555_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108262_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108262_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108262_s0.sdf

Formula	C₈H₁₄O₇
MW	222.19
InChIKey	DDVBSNPLHUUBOJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.1
logP	-2.9982
PSA	116.45
MR	45.4732
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.21865
PM7_Total_Energy_ev	-3238.35523
PM7_Electronic_Energy_ev	-19145.31997
PM7_Dipole_Debye	4.15066
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.352
PM7_LUMO_Energy_ev	0.588
PM7_COSMO_Area_square_ang	226.95
PM7_COSMO_Volue_cubic_ang	245.3
PM7_Electron_Affinity_ev	-0.588
PM7_Ionization_Energy_ev	10.352
PM7_Energy_Gap_ev	10.94
PM7_Global_Hardness_ev	5.47
PM7_Global_Softness_ev	0.18281535648994515
PM7_Chemical_Potential_ev	-4.882
PM7_Electronigativity_ev	4.882
PM7_Back_Donation_Energy_ev	-1.3675
PM7_Electrophilicity_ev	2.17860365630713
OPENEYE_Name	methyl (2~{R},3~{R},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-carboxylate
SMILES	C(=O)(C1C(C(C(C(O1)CO)O)O)O)OC
Canonical_SMILES	COC(=O)[C@@H]1O[C@@H](CO)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C8H14O7/c1-14-8(13)7-6(12)5(11)4(10)3(2-9)15-7/h3-7,9-12H,2H2,1H3
InChI_3D	1S/C8H14O7/c1-14-8(13)7-6(12)5(11)4(10)3(2-9)15-7/h3-7,9-12H,2H2,1H3/t3-,4+,5+,6+,7+/m0/s1
AuxInfo	1/0/N:7,8,6,5,4,3,2,1,14,13,12,11,9,15,10/rA:29cCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;s6;d1;s2s6;s3;s4;s5;s8;s1s7;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s11;s12;s13;s14;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.9192,4.1479,0;1.4725,3.1448,0;-2.1987,2.6108,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-.5734,3.2096,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-.45,4.3208,0;-1.3883,3.9751,0;-1.092,4.6171,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;
Duplicates	CHEMBL108262_s0;CHEMBL133617;CHEMBL135181;CHEMBL284555_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108262_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108262_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108262_s0.sdf