CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181523_s0 (97048)

Formula C₁₄H₁₈O₆

MW 282.29

InChIKey YCKKAXDZPAQYOF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP -0.2277

PSA 96.22

MR 68.7984

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.70943

PM7_Total_Energy_ev -3734.26633

PM7_Electronic_Energy_ev -25124.53572

PM7_Dipole_Debye 1.79521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.669

PM7_LUMO_Energy_ev 0.076

PM7_COSMO_Area_square_ang 297.33

PM7_COSMO_Volue_cubic_ang 328.62

PM7_Electron_Affinity_ev -0.076

PM7_Ionization_Energy_ev 9.669

PM7_Energy_Gap_ev 9.745

PM7_Global_Hardness_ev 4.8725

PM7_Global_Softness_ev 0.20523345305284763

PM7_Chemical_Potential_ev -4.7965

PM7_Electronigativity_ev 4.7965

PM7_Back_Donation_Energy_ev -1.218125

PM7_Electrophilicity_ev 2.3608427142124166

OPENEYE_Name methyl (3~{S})-3-[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-5-phenyl-tetrahydrofuran-2-yl]-3-hydroxy-propanoate

SMILES c1ccc(cc1)C2C(C(C(O2)C(CC(=O)OC)O)O)O

Canonical_SMILES COC(=O)C[C@@H]([C@H]1O[C@@H]([C@H]([C@@H]1O)O)c1ccccc1)O

InChI 1/C14H18O6/c1-19-10(16)7-9(15)14-12(18)11(17)13(20-14)8-5-3-2-4-6-8/h2-6,9,11-15,17-18H,7H2,1H3

InChI_3D 1S/C14H18O6/c1-19-10(16)7-9(15)14-12(18)11(17)13(20-14)8-5-3-2-4-6-8/h2-6,9,11-15,17-18H,7H2,1H3/t9-,11-,12-,13+,14+/m0/s1

AuxInfo 1/0/N:12,1,2,3,4,5,13,6,14,7,9,10,8,11,19,15,17,18,20,16/E:(3,4)(5,6)/rA:38cCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s9;s10;;s7;s11s13;d7;s8s11;s9;s10;s14;s7s12;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s17;s18;s19;/rC:-3.7427,-.5756,0;-3.6405,.4192,0;-2.9357,-1.1663,0;-2.7219,.8275,0;-2.0172,-.758,0;-1.9056,.241,0;2.8161,3.5483,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.8179,5.2803,0;2.3151,2.6828,0;1.8142,1.8173,0;3.8161,3.5472,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;2.6797,1.3164,0;2.317,4.4148,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.3852,5.5308,0;3.2507,5.0299,0;3.0684,5.7131,0;1.8824,2.9332,0;2.7479,2.4323,0;1.3815,2.0678,0;.638,-1.9443,0;2.8664,-.8424,0;3.113,1.5659,0;

Duplicates ChEBI181523_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181523_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181523_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181523_s0.sdf

Formula	C₁₄H₁₈O₆
MW	282.29
InChIKey	YCKKAXDZPAQYOF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	-0.2277
PSA	96.22
MR	68.7984
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.70943
PM7_Total_Energy_ev	-3734.26633
PM7_Electronic_Energy_ev	-25124.53572
PM7_Dipole_Debye	1.79521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.669
PM7_LUMO_Energy_ev	0.076
PM7_COSMO_Area_square_ang	297.33
PM7_COSMO_Volue_cubic_ang	328.62
PM7_Electron_Affinity_ev	-0.076
PM7_Ionization_Energy_ev	9.669
PM7_Energy_Gap_ev	9.745
PM7_Global_Hardness_ev	4.8725
PM7_Global_Softness_ev	0.20523345305284763
PM7_Chemical_Potential_ev	-4.7965
PM7_Electronigativity_ev	4.7965
PM7_Back_Donation_Energy_ev	-1.218125
PM7_Electrophilicity_ev	2.3608427142124166
OPENEYE_Name	methyl (3~{S})-3-[(2~{R},3~{S},4~{S},5~{R})-3,4-dihydroxy-5-phenyl-tetrahydrofuran-2-yl]-3-hydroxy-propanoate
SMILES	c1ccc(cc1)C2C(C(C(O2)C(CC(=O)OC)O)O)O
Canonical_SMILES	COC(=O)C[C@@H]([C@H]1O[C@@H]([C@H]([C@@H]1O)O)c1ccccc1)O
InChI	1/C14H18O6/c1-19-10(16)7-9(15)14-12(18)11(17)13(20-14)8-5-3-2-4-6-8/h2-6,9,11-15,17-18H,7H2,1H3
InChI_3D	1S/C14H18O6/c1-19-10(16)7-9(15)14-12(18)11(17)13(20-14)8-5-3-2-4-6-8/h2-6,9,11-15,17-18H,7H2,1H3/t9-,11-,12-,13+,14+/m0/s1
AuxInfo	1/0/N:12,1,2,3,4,5,13,6,14,7,9,10,8,11,19,15,17,18,20,16/E:(3,4)(5,6)/rA:38cCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s9;s10;;s7;s11s13;d7;s8s11;s9;s10;s14;s7s12;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s17;s18;s19;/rC:-3.7427,-.5756,0;-3.6405,.4192,0;-2.9357,-1.1663,0;-2.7219,.8275,0;-2.0172,-.758,0;-1.9056,.241,0;2.8161,3.5483,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.8179,5.2803,0;2.3151,2.6828,0;1.8142,1.8173,0;3.8161,3.5472,0;.5008,1.5426,0;.1814,-1.7406,0;2.7127,-.3666,0;2.6797,1.3164,0;2.317,4.4148,0;-4.1996,-.7787,0;-4.0452,.7127,0;-2.989,-1.6634,0;-2.6708,1.3248,0;-1.6137,-1.0533,0;-.5571,1.3845,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.3852,5.5308,0;3.2507,5.0299,0;3.0684,5.7131,0;1.8824,2.9332,0;2.7479,2.4323,0;1.3815,2.0678,0;.638,-1.9443,0;2.8664,-.8424,0;3.113,1.5659,0;
Duplicates	ChEBI181523_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181523_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181523_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181523_s0.sdf