CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181217_s0_p0 (96855)

Formula C₁₅H₂₁NO₈

MW 343.33

InChIKey QLJKHQIODQKMNW-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 46

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 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -4.47

logP -1.8301

PSA 159.71

MR 80.1167

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.51612

PM7_Total_Energy_ev -4674.54502

PM7_Electronic_Energy_ev -33911.42756

PM7_Dipole_Debye 7.04238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev -0.21

PM7_COSMO_Area_square_ang 345.17

PM7_COSMO_Volue_cubic_ang 394.8

PM7_Electron_Affinity_ev 0.21

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 9.162

PM7_Global_Hardness_ev 4.581

PM7_Global_Softness_ev 0.21829294913774286

PM7_Chemical_Potential_ev -4.791

PM7_Electronigativity_ev 4.791

PM7_Back_Donation_Energy_ev -1.14525

PM7_Electrophilicity_ev 2.505313359528487

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]methylamino]propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)NCC2(C(C(C(O2)CO)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(O)CN[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/h21H

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)/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:1,2,3,4,12,13,14,5,6,15,10,8,9,7,11,16,24,19,21,22,20,17,23,18/E:(1,2)(3,4)/rA:45cCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHH/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;s20;s21;s22;s23;s24;/rC:-.1821,5.2806,0;1.3214,6.1465,0;-.6838,6.1517,0;.8197,7.0176,0;.8179,5.2825,0;-.1854,7.0246,0;2.6826,4.0484,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.317,4.4159,0;-1.1837,2.4661,0;1.8142,1.8173,0;1.8161,3.5493,0;2.3151,2.6828,0;2.6837,5.0484,0;.5008,1.5426,0;-.6845,7.8911,0;3.5481,3.5475,0;.1814,-1.7406,0;1.9793,-.2095,0;2.9108,.2372,0;-1.6849,3.3314,0;-.432,4.8475,0;1.8214,6.1453,0;-1.1838,6.1507,0;1.0714,7.4496,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;.8837,4.1664,0;1.7503,4.6654,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;1.3828,3.2998,0;2.8151,2.6823,0;-1.1845,7.8917,0;3.9814,3.797,0;-.2234,-2.0341,0;2.1331,-.6853,0;3.3158,.5304,0;-2.1849,3.3307,0;

Duplicates ChEBI181217_s0_p0;ChEBI189947_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181217_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181217_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181217_s0_p0.sdf

Formula	C₁₅H₂₁NO₈
MW	343.33
InChIKey	QLJKHQIODQKMNW-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	46
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	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-4.47
logP	-1.8301
PSA	159.71
MR	80.1167
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.51612
PM7_Total_Energy_ev	-4674.54502
PM7_Electronic_Energy_ev	-33911.42756
PM7_Dipole_Debye	7.04238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	-0.21
PM7_COSMO_Area_square_ang	345.17
PM7_COSMO_Volue_cubic_ang	394.8
PM7_Electron_Affinity_ev	0.21
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	9.162
PM7_Global_Hardness_ev	4.581
PM7_Global_Softness_ev	0.21829294913774286
PM7_Chemical_Potential_ev	-4.791
PM7_Electronigativity_ev	4.791
PM7_Back_Donation_Energy_ev	-1.14525
PM7_Electrophilicity_ev	2.505313359528487
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]methylamino]propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)NCC2(C(C(C(O2)CO)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(O)CN[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/h21H
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)/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:1,2,3,4,12,13,14,5,6,15,10,8,9,7,11,16,24,19,21,22,20,17,23,18/E:(1,2)(3,4)/rA:45cCCCCCCCCCCCCCCCNOOOOOOOOHHHHHHHHHHHHHHHHHHHHH/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;s20;s21;s22;s23;s24;/rC:-.1821,5.2806,0;1.3214,6.1465,0;-.6838,6.1517,0;.8197,7.0176,0;.8179,5.2825,0;-.1854,7.0246,0;2.6826,4.0484,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.317,4.4159,0;-1.1837,2.4661,0;1.8142,1.8173,0;1.8161,3.5493,0;2.3151,2.6828,0;2.6837,5.0484,0;.5008,1.5426,0;-.6845,7.8911,0;3.5481,3.5475,0;.1814,-1.7406,0;1.9793,-.2095,0;2.9108,.2372,0;-1.6849,3.3314,0;-.432,4.8475,0;1.8214,6.1453,0;-1.1838,6.1507,0;1.0714,7.4496,0;-.4893,-.1031,0;.9488,-.4972,0;-.7634,.7487,0;.8837,4.1664,0;1.7503,4.6654,0;-1.6163,2.2155,0;-.751,2.7167,0;1.3815,2.0678,0;2.247,1.5668,0;1.3828,3.2998,0;2.8151,2.6823,0;-1.1845,7.8917,0;3.9814,3.797,0;-.2234,-2.0341,0;2.1331,-.6853,0;3.3158,.5304,0;-2.1849,3.3307,0;
Duplicates	ChEBI181217_s0_p0;ChEBI189947_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181217_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181217_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181217_s0_p0.sdf