CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189810_s0_p0 (103952)

Formula C₁₃H₁₈N₂O₄

MW 266.3

InChIKey LXMCDWFRMKYSHE-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.6

logP 0.2933

PSA 115.81

MR 70.6237

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.18515

PM7_Total_Energy_ev -3393.06733

PM7_Electronic_Energy_ev -21297.89612

PM7_Dipole_Debye 2.75817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 301.32

PM7_COSMO_Volue_cubic_ang 321.51

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 8.614

PM7_Global_Hardness_ev 4.307

PM7_Global_Softness_ev 0.23218017181332715

PM7_Chemical_Potential_ev -5.012

PM7_Electronigativity_ev 5.012

PM7_Back_Donation_Energy_ev -1.07675

PM7_Electrophilicity_ev 2.9161996749477597

OPENEYE_Name (~{E})-~{N}-[(2~{R},3~{S})-4-amino-2,3-dihydroxy-butyl]-3-(4-hydroxyphenyl)prop-2-enamide

SMILES c1cc(ccc1C=CC(=O)NCC(C(CN)O)O)O

Canonical_SMILES NC[C@@H]([C@@H](CNC(=O)/C=C/c1ccc(cc1)O)O)O

InChI 1/C13H18N2O4/c14-7-11(17)12(18)8-15-13(19)6-3-9-1-4-10(16)5-2-9/h1-6,11-12,16-18H,7-8,14H2,(H,15,19)/f/h15H

InChI_3D 1S/C13H18N2O4/c14-7-11(17)12(18)8-15-13(19)6-3-9-1-4-10(16)5-2-9/h1-6,11-12,16-18H,7-8,14H2,(H,15,19)/b6-3+/t11-,12+/m0/s1

AuxInfo 1/1/N:1,2,7,3,4,8,10,11,5,6,12,13,9,14,15,17,18,19,16/E:(1,2)(4,5)/F:m/E:m/rA:37cCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;s10;s11s12;s10;s9s11;d9;s6;s12;s13;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-7,0;1.7321,-4,0;1.7321,-6,0;1.7321,-5,0;1.7321,-8,0;1.7321,-3,0;0,-3,0;0,3.0104,0;.7321,-6,0;2.7321,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;2.2321,-7,0;1.2321,-7,0;1.2321,-4,0;2.2321,-4,0;2.2321,-6,0;1.2321,-5,0;2.1651,-8.25,0;1.299,-8.25,0;2.1651,-2.75,0;-.433,3.2604,0;.4821,-6.433,0;2.9821,-4.567,0;

Duplicates ChEBI189810_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189810_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189810_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189810_s0_p0.sdf

Formula	C₁₃H₁₈N₂O₄
MW	266.3
InChIKey	LXMCDWFRMKYSHE-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.6
logP	0.2933
PSA	115.81
MR	70.6237
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.18515
PM7_Total_Energy_ev	-3393.06733
PM7_Electronic_Energy_ev	-21297.89612
PM7_Dipole_Debye	2.75817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	301.32
PM7_COSMO_Volue_cubic_ang	321.51
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	8.614
PM7_Global_Hardness_ev	4.307
PM7_Global_Softness_ev	0.23218017181332715
PM7_Chemical_Potential_ev	-5.012
PM7_Electronigativity_ev	5.012
PM7_Back_Donation_Energy_ev	-1.07675
PM7_Electrophilicity_ev	2.9161996749477597
OPENEYE_Name	(~{E})-~{N}-[(2~{R},3~{S})-4-amino-2,3-dihydroxy-butyl]-3-(4-hydroxyphenyl)prop-2-enamide
SMILES	c1cc(ccc1C=CC(=O)NCC(C(CN)O)O)O
Canonical_SMILES	NC[C@@H]([C@@H](CNC(=O)/C=C/c1ccc(cc1)O)O)O
InChI	1/C13H18N2O4/c14-7-11(17)12(18)8-15-13(19)6-3-9-1-4-10(16)5-2-9/h1-6,11-12,16-18H,7-8,14H2,(H,15,19)/f/h15H
InChI_3D	1S/C13H18N2O4/c14-7-11(17)12(18)8-15-13(19)6-3-9-1-4-10(16)5-2-9/h1-6,11-12,16-18H,7-8,14H2,(H,15,19)/b6-3+/t11-,12+/m0/s1
AuxInfo	1/1/N:1,2,7,3,4,8,10,11,5,6,12,13,9,14,15,17,18,19,16/E:(1,2)(4,5)/F:m/E:m/rA:37cCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;;s10;s11s12;s10;s9s11;d9;s6;s12;s13;s1;s2;s3;s4;s7;s8;s10;s10;s11;s11;s12;s13;s14;s14;s15;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-7,0;1.7321,-4,0;1.7321,-6,0;1.7321,-5,0;1.7321,-8,0;1.7321,-3,0;0,-3,0;0,3.0104,0;.7321,-6,0;2.7321,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;2.2321,-7,0;1.2321,-7,0;1.2321,-4,0;2.2321,-4,0;2.2321,-6,0;1.2321,-5,0;2.1651,-8.25,0;1.299,-8.25,0;2.1651,-2.75,0;-.433,3.2604,0;.4821,-6.433,0;2.9821,-4.567,0;
Duplicates	ChEBI189810_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189810_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189810_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189810_s0_p0.sdf