CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188220 (102576)

Formula C₁₄H₁₈O₅

MW 266.29

InChIKey RUDVTXZKYPJLFH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 0.8015

PSA 75.99

MR 67.6366

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.0656

PM7_Total_Energy_ev -3438.95704

PM7_Electronic_Energy_ev -22851.30149

PM7_Dipole_Debye 4.88366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev 0.115

PM7_COSMO_Area_square_ang 291.96

PM7_COSMO_Volue_cubic_ang 320.39

PM7_Electron_Affinity_ev -0.115

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 9.683

PM7_Global_Hardness_ev 4.8415

PM7_Global_Softness_ev 0.20654755757513169

PM7_Chemical_Potential_ev -4.7265

PM7_Electronigativity_ev 4.7265

PM7_Back_Donation_Energy_ev -1.210375

PM7_Electrophilicity_ev 2.3071157957244655

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

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

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

InChI 1/C14H18O5/c1-18-11(15)8-7-10-12(16)13(17)14(19-10)9-5-3-2-4-6-9/h2-6,10,12-14,16-17H,7-8H2,1H3

InChI_3D 1S/C14H18O5/c1-18-11(15)8-7-10-12(16)13(17)14(19-10)9-5-3-2-4-6-9/h2-6,10,12-14,16-17H,7-8H2,1H3/t10-,12+,13-,14+/m0/s1

AuxInfo 1/0/N:12,1,2,3,4,5,14,13,6,11,7,10,9,8,15,18,17,19,16/E:(3,4)(5,6)/rA:37cCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s9;s10;;s7;s11s13;d7;s8s11;s9;s10;s7s12;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;/rC:-1.8154,3.5567,0;-.8154,3.5611,0;-2.3167,2.6914,0;-.3115,2.6913,0;-1.8129,1.8216,0;-.8077,1.8171,0;3.1918,4.1974,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;3.1936,5.9294,0;2.6908,3.3319,0;2.1899,2.4664,0;4.1918,4.1963,0;.5008,1.5426,0;-1.7124,-.3609,0;2.7127,-.3666,0;2.6927,5.064,0;-2.066,3.9894,0;-.5666,3.9948,0;-2.8167,2.6914,0;.1884,2.6934,0;-2.0635,1.389,0;-.7634,.7487,0;.0518,-.4973,0;.9488,-.4972,0;1.7697,.7476,0;2.7609,6.1799,0;3.6263,5.679,0;3.4441,6.3622,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;2.6227,2.216,0;-1.8677,-.8361,0;2.8664,-.8424,0;

Duplicates ChEBI188220

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188220.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188220.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188220.sdf

Formula	C₁₄H₁₈O₅
MW	266.29
InChIKey	RUDVTXZKYPJLFH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	0.8015
PSA	75.99
MR	67.6366
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.0656
PM7_Total_Energy_ev	-3438.95704
PM7_Electronic_Energy_ev	-22851.30149
PM7_Dipole_Debye	4.88366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	0.115
PM7_COSMO_Area_square_ang	291.96
PM7_COSMO_Volue_cubic_ang	320.39
PM7_Electron_Affinity_ev	-0.115
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	9.683
PM7_Global_Hardness_ev	4.8415
PM7_Global_Softness_ev	0.20654755757513169
PM7_Chemical_Potential_ev	-4.7265
PM7_Electronigativity_ev	4.7265
PM7_Back_Donation_Energy_ev	-1.210375
PM7_Electrophilicity_ev	2.3071157957244655
OPENEYE_Name	methyl 3-[(2~{S},3~{S},4~{S},5~{R})-3,4-dihydroxy-5-phenyl-tetrahydrofuran-2-yl]propanoate
SMILES	c1ccc(cc1)C2C(C(C(O2)CCC(=O)OC)O)O
Canonical_SMILES	COC(=O)CC[C@@H]1O[C@@H]([C@H]([C@@H]1O)O)c1ccccc1
InChI	1/C14H18O5/c1-18-11(15)8-7-10-12(16)13(17)14(19-10)9-5-3-2-4-6-9/h2-6,10,12-14,16-17H,7-8H2,1H3
InChI_3D	1S/C14H18O5/c1-18-11(15)8-7-10-12(16)13(17)14(19-10)9-5-3-2-4-6-9/h2-6,10,12-14,16-17H,7-8H2,1H3/t10-,12+,13-,14+/m0/s1
AuxInfo	1/0/N:12,1,2,3,4,5,14,13,6,11,7,10,9,8,15,18,17,19,16/E:(3,4)(5,6)/rA:37cCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s8;s9;s10;;s7;s11s13;d7;s8s11;s9;s10;s7s12;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;/rC:-1.8154,3.5567,0;-.8154,3.5611,0;-2.3167,2.6914,0;-.3115,2.6913,0;-1.8129,1.8216,0;-.8077,1.8171,0;3.1918,4.1974,0;-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;3.1936,5.9294,0;2.6908,3.3319,0;2.1899,2.4664,0;4.1918,4.1963,0;.5008,1.5426,0;-1.7124,-.3609,0;2.7127,-.3666,0;2.6927,5.064,0;-2.066,3.9894,0;-.5666,3.9948,0;-2.8167,2.6914,0;.1884,2.6934,0;-2.0635,1.389,0;-.7634,.7487,0;.0518,-.4973,0;.9488,-.4972,0;1.7697,.7476,0;2.7609,6.1799,0;3.6263,5.679,0;3.4441,6.3622,0;3.1236,3.0814,0;2.2581,3.5824,0;1.7572,2.7169,0;2.6227,2.216,0;-1.8677,-.8361,0;2.8664,-.8424,0;
Duplicates	ChEBI188220
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188220.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188220.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188220.sdf