CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189810_s0_p7 (103953)

Formula C₁₃H₁₉N₂O₄

MW 267.3

InChIKey LXMCDWFRMKYSHE-AWGZEWCFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.94

logP -1.1238

PSA 117.43

MR 71.8814

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.26348

PM7_Total_Energy_ev -3400.34025

PM7_Electronic_Energy_ev -21716.1412

PM7_Dipole_Debye 20.60022

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.035

PM7_LUMO_Energy_ev -3.65

PM7_COSMO_Area_square_ang 304.07

PM7_COSMO_Volue_cubic_ang 326.85

PM7_Electron_Affinity_ev 3.65

PM7_Ionization_Energy_ev 11.035

PM7_Energy_Gap_ev 7.385

PM7_Global_Hardness_ev 3.6925

PM7_Global_Softness_ev 0.2708192281651997

PM7_Chemical_Potential_ev -7.3425

PM7_Electronigativity_ev 7.3425

PM7_Back_Donation_Energy_ev -0.923125

PM7_Electrophilicity_ev 7.300244583615437

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

SMILES c1cc(ccc1C=CC(=O)NCC(C(C[NH3+])O)O)O

Canonical_SMILES [NH3+]C[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)/p+1/fC13H19N2O4/h14-15H/q+1

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)/p+1/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:38cCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHH/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;s14;/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;1.2321,-8,0;2.2321,-8,0;2.1651,-2.75,0;-.433,3.2604,0;.4821,-6.433,0;2.9821,-4.567,0;1.7321,-8.5,0;

Duplicates ChEBI189810_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189810_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189810_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189810_s0_p7.sdf

Formula	C₁₃H₁₉N₂O₄
MW	267.3
InChIKey	LXMCDWFRMKYSHE-AWGZEWCFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.94
logP	-1.1238
PSA	117.43
MR	71.8814
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.26348
PM7_Total_Energy_ev	-3400.34025
PM7_Electronic_Energy_ev	-21716.1412
PM7_Dipole_Debye	20.60022
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.035
PM7_LUMO_Energy_ev	-3.65
PM7_COSMO_Area_square_ang	304.07
PM7_COSMO_Volue_cubic_ang	326.85
PM7_Electron_Affinity_ev	3.65
PM7_Ionization_Energy_ev	11.035
PM7_Energy_Gap_ev	7.385
PM7_Global_Hardness_ev	3.6925
PM7_Global_Softness_ev	0.2708192281651997
PM7_Chemical_Potential_ev	-7.3425
PM7_Electronigativity_ev	7.3425
PM7_Back_Donation_Energy_ev	-0.923125
PM7_Electrophilicity_ev	7.300244583615437
OPENEYE_Name	[(2~{S},3~{R})-2,3-dihydroxy-4-[[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]ammonium
SMILES	c1cc(ccc1C=CC(=O)NCC(C(C[NH3+])O)O)O
Canonical_SMILES	[NH3+]C[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)/p+1/fC13H19N2O4/h14-15H/q+1
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)/p+1/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:38cCCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHH/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;s14;/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;1.2321,-8,0;2.2321,-8,0;2.1651,-2.75,0;-.433,3.2604,0;.4821,-6.433,0;2.9821,-4.567,0;1.7321,-8.5,0;
Duplicates	ChEBI189810_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189810_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189810_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189810_s0_p7.sdf