CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181217_s0_p7 (96856)

Formula C₁₅H₂₁NO₈

MW 343.33

InChIKey QLJKHQIODQKMNW-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 9

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -4.1

logP -3.2472

PSA 164.29

MR 81.3744

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.69863

PM7_Total_Energy_ev -4673.75137

PM7_Electronic_Energy_ev -36460.12652

PM7_Dipole_Debye 14.66685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.159

PM7_LUMO_Energy_ev -0.692

PM7_COSMO_Area_square_ang 311.62

PM7_COSMO_Volue_cubic_ang 393.86

PM7_Electron_Affinity_ev 0.692

PM7_Ionization_Energy_ev 9.159

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -4.9255

PM7_Electronigativity_ev 4.9255

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 2.8653065135230897

OPENEYE_Name (2~{S})-3-(4-hydroxyphenyl)-2-[[(2~{S},3~{S},4~{S},5~{R})-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methylammonio]propanoate

SMILES c1cc(ccc1CC(C(=O)[O-])[NH2+]CC2(C(C(C(O2)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(O)C[NH2+][C@H](C(=O)O)Cc1ccc(cc1)O

InChI 1/C15H21NO8/c17-6-11-12(19)13(20)15(23,24-11)7-16-10(14(21)22)5-8-1-3-9(18)4-2-8/h1-4,10-13,16-20,23H,5-7H2,(H,21,22)/f/h16H

InChI_3D 1S/C15H21NO8/c17-6-11-12(19)13(20)15(23,24-11)7-16-10(14(21)22)5-8-1-3-9(18)4-2-8/h1-4,10-13,16-20,23H,5-7H2,(H,21,22)/p+1/t10-,11+,12+,13-,15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,12,13,14,5,6,15,10,8,9,7,11,16,24,19,21,22,17,20,23,18/E:(1,2)(3,4)(21,22)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCN+OOOO-OOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s5;s10;s11;s7s12;s14s15;d7;s10s11;s6;s7;s8;s9;s11;s13;s1;s2;s3;s4;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s16;s19;s21;s22;s23;s24;s16;/rC:3.3163,6.1444,0;4.8179,5.2753,0;3.8198,7.0144,0;5.3215,6.1453,0;3.8179,5.2793,0;4.825,7.0193,0;1.9506,4.0492,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.317,4.4138,0;-1.1837,2.4661,0;1.8142,1.8173,0;2.8161,3.5483,0;2.3151,2.6828,0;1.9516,5.0492,0;.5008,1.5426,0;5.3259,7.8847,0;1.084,3.5501,0;.1814,-1.7406,0;1.9793,-.2095,0;2.9108,.2372,0;-1.6849,3.3314,0;2.8163,6.1442,0;5.0668,4.8417,0;3.569,7.4469,0;5.8215,6.1433,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;3.7497,4.1633,0;2.8842,4.6642,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;3.2488,3.2978,0;1.8824,2.9332,0;5.0763,8.318,0;-.2234,-2.0341,0;2.1331,-.6853,0;3.3158,.5304,0;-2.1849,3.3307,0;2.7479,2.4323,0;

Duplicates ChEBI181217_s0_p7;ChEBI189947_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181217_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181217_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181217_s0_p7.sdf

Formula	C₁₅H₂₁NO₈
MW	343.33
InChIKey	QLJKHQIODQKMNW-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	9
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-4.1
logP	-3.2472
PSA	164.29
MR	81.3744
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.69863
PM7_Total_Energy_ev	-4673.75137
PM7_Electronic_Energy_ev	-36460.12652
PM7_Dipole_Debye	14.66685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.159
PM7_LUMO_Energy_ev	-0.692
PM7_COSMO_Area_square_ang	311.62
PM7_COSMO_Volue_cubic_ang	393.86
PM7_Electron_Affinity_ev	0.692
PM7_Ionization_Energy_ev	9.159
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-4.9255
PM7_Electronigativity_ev	4.9255
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	2.8653065135230897
OPENEYE_Name	(2~{S})-3-(4-hydroxyphenyl)-2-[[(2~{S},3~{S},4~{S},5~{R})-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]methylammonio]propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])[NH2+]CC2(C(C(C(O2)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(O)C[NH2+][C@H](C(=O)O)Cc1ccc(cc1)O
InChI	1/C15H21NO8/c17-6-11-12(19)13(20)15(23,24-11)7-16-10(14(21)22)5-8-1-3-9(18)4-2-8/h1-4,10-13,16-20,23H,5-7H2,(H,21,22)/f/h16H
InChI_3D	1S/C15H21NO8/c17-6-11-12(19)13(20)15(23,24-11)7-16-10(14(21)22)5-8-1-3-9(18)4-2-8/h1-4,10-13,16-20,23H,5-7H2,(H,21,22)/p+1/t10-,11+,12+,13-,15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,12,13,14,5,6,15,10,8,9,7,11,16,24,19,21,22,17,20,23,18/E:(1,2)(3,4)(21,22)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCN+OOOO-OOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;s8;s9;s5;s10;s11;s7s12;s14s15;d7;s10s11;s6;s7;s8;s9;s11;s13;s1;s2;s3;s4;s8;s9;s10;s12;s12;s13;s13;s14;s14;s15;s16;s19;s21;s22;s23;s24;s16;/rC:3.3163,6.1444,0;4.8179,5.2753,0;3.8198,7.0144,0;5.3215,6.1453,0;3.8179,5.2793,0;4.825,7.0193,0;1.9506,4.0492,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.317,4.4138,0;-1.1837,2.4661,0;1.8142,1.8173,0;2.8161,3.5483,0;2.3151,2.6828,0;1.9516,5.0492,0;.5008,1.5426,0;5.3259,7.8847,0;1.084,3.5501,0;.1814,-1.7406,0;1.9793,-.2095,0;2.9108,.2372,0;-1.6849,3.3314,0;2.8163,6.1442,0;5.0668,4.8417,0;3.569,7.4469,0;5.8215,6.1433,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;3.7497,4.1633,0;2.8842,4.6642,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;3.2488,3.2978,0;1.8824,2.9332,0;5.0763,8.318,0;-.2234,-2.0341,0;2.1331,-.6853,0;3.3158,.5304,0;-2.1849,3.3307,0;2.7479,2.4323,0;
Duplicates	ChEBI181217_s0_p7;ChEBI189947_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181217_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181217_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181217_s0_p7.sdf