CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193855_s0 (107180)

Formula C₁₀H₁₆O₉

MW 280.23

InChIKey MEXIANRGWBPBJE-OLRROFMTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 35

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.33

logP -2.2416

PSA 153.75

MR 57.269

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -396.81432

PM7_Total_Energy_ev -4102.70039

PM7_Electronic_Energy_ev -27022.16559

PM7_Dipole_Debye 4.46257

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.501

PM7_LUMO_Energy_ev 0.437

PM7_COSMO_Area_square_ang 268.59

PM7_COSMO_Volue_cubic_ang 309.77

PM7_Electron_Affinity_ev -0.437

PM7_Ionization_Energy_ev 10.501

PM7_Energy_Gap_ev 10.938

PM7_Global_Hardness_ev 5.469

PM7_Global_Softness_ev 0.18284878405558602

PM7_Chemical_Potential_ev -5.032

PM7_Electronigativity_ev 5.032

PM7_Back_Donation_Energy_ev -1.36725

PM7_Electrophilicity_ev 2.3149592247211555

OPENEYE_Name (2~{S},3~{S},4~{R},5~{S},6~{S})-6-[(1~{R})-2-carboxy-1-methyl-ethoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

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

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

InChI 1/C10H16O9/c1-3(2-4(11)12)18-10-7(15)5(13)6(14)8(19-10)9(16)17/h3,5-8,10,13-15H,2H2,1H3,(H,11,12)(H,16,17)/f/h11,16H

InChI_3D 1S/C10H16O9/c1-3(2-4(11)12)18-10-7(15)5(13)6(14)8(19-10)9(16)17/h3,5-8,10,13-15H,2H2,1H3,(H,11,12)(H,16,17)/t3-,5-,6+,7+,8+,10+/m1/s1

AuxInfo 1/1/N:8,9,10,2,5,4,6,3,1,7,12,15,17,16,18,11,14,19,13/E:(11,12)(16,17)/F:8,9,10,2,5,4,6,3,1,7,15,12,17,16,18,14,11,19,13/rA:35cCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;;s2;s8s9;d1;d2;s3s7;s1;s2;s4;s5;s6;s7s10;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s14;s15;s16;s17;s18;/rC:-1.2132,2.441,0;3.4356,2.688,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.6206,3.7251,0;2.4973,3.0337,0;1.5589,3.3794,0;-.5734,3.2096,0;4.2042,3.3277,0;0,2.0104,0;-2.1987,2.6108,0;3.6054,1.7025,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;.7934,4.1943,0;.4477,3.2559,0;.1514,3.898,0;2.6701,3.5028,0;2.3244,2.5645,0;1.7318,3.8485,0;-2.3716,3.08,0;4.0746,1.5296,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI193855_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193855_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193855_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193855_s0.sdf

Formula	C₁₀H₁₆O₉
MW	280.23
InChIKey	MEXIANRGWBPBJE-OLRROFMTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	35
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.33
logP	-2.2416
PSA	153.75
MR	57.269
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-396.81432
PM7_Total_Energy_ev	-4102.70039
PM7_Electronic_Energy_ev	-27022.16559
PM7_Dipole_Debye	4.46257
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.501
PM7_LUMO_Energy_ev	0.437
PM7_COSMO_Area_square_ang	268.59
PM7_COSMO_Volue_cubic_ang	309.77
PM7_Electron_Affinity_ev	-0.437
PM7_Ionization_Energy_ev	10.501
PM7_Energy_Gap_ev	10.938
PM7_Global_Hardness_ev	5.469
PM7_Global_Softness_ev	0.18284878405558602
PM7_Chemical_Potential_ev	-5.032
PM7_Electronigativity_ev	5.032
PM7_Back_Donation_Energy_ev	-1.36725
PM7_Electrophilicity_ev	2.3149592247211555
OPENEYE_Name	(2~{S},3~{S},4~{R},5~{S},6~{S})-6-[(1~{R})-2-carboxy-1-methyl-ethoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OC(C)CC(=O)O)O)O)O)O
Canonical_SMILES	OC(=O)C[C@H](O[C@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)C
InChI	1/C10H16O9/c1-3(2-4(11)12)18-10-7(15)5(13)6(14)8(19-10)9(16)17/h3,5-8,10,13-15H,2H2,1H3,(H,11,12)(H,16,17)/f/h11,16H
InChI_3D	1S/C10H16O9/c1-3(2-4(11)12)18-10-7(15)5(13)6(14)8(19-10)9(16)17/h3,5-8,10,13-15H,2H2,1H3,(H,11,12)(H,16,17)/t3-,5-,6+,7+,8+,10+/m1/s1
AuxInfo	1/1/N:8,9,10,2,5,4,6,3,1,7,12,15,17,16,18,11,14,19,13/E:(11,12)(16,17)/F:8,9,10,2,5,4,6,3,1,7,15,12,17,16,18,14,11,19,13/rA:35cCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;;s2;s8s9;d1;d2;s3s7;s1;s2;s4;s5;s6;s7s10;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s14;s15;s16;s17;s18;/rC:-1.2132,2.441,0;3.4356,2.688,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;.6206,3.7251,0;2.4973,3.0337,0;1.5589,3.3794,0;-.5734,3.2096,0;4.2042,3.3277,0;0,2.0104,0;-2.1987,2.6108,0;3.6054,1.7025,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;.7934,4.1943,0;.4477,3.2559,0;.1514,3.898,0;2.6701,3.5028,0;2.3244,2.5645,0;1.7318,3.8485,0;-2.3716,3.08,0;4.0746,1.5296,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI193855_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193855_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193855_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193855_s0.sdf