CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193441_p0 (106781)

Formula C₁₃H₂₀N₂O₄

MW 268.31

InChIKey WHGUXSYETMNGJA-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.01

logP 0.1323

PSA 107.02

MR 71.6458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.00089

PM7_Total_Energy_ev -3420.23473

PM7_Electronic_Energy_ev -23017.03361

PM7_Dipole_Debye 2.9412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.966

PM7_LUMO_Energy_ev 0.277

PM7_COSMO_Area_square_ang 298.14

PM7_COSMO_Volue_cubic_ang 331.43

PM7_Electron_Affinity_ev -0.277

PM7_Ionization_Energy_ev 7.966

PM7_Energy_Gap_ev 8.243

PM7_Global_Hardness_ev 4.1215

PM7_Global_Softness_ev 0.24263011039670024

PM7_Chemical_Potential_ev -3.8445

PM7_Electronigativity_ev 3.8445

PM7_Back_Donation_Energy_ev -1.030375

PM7_Electrophilicity_ev 1.7930583828703142

OPENEYE_Name (2~{S})-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)N)N(CCO)CCO

Canonical_SMILES OCCN(c1ccc(cc1)C[C@@H](C(=O)O)N)CCO

InChI 1/C13H20N2O4/c14-12(13(18)19)9-10-1-3-11(4-2-10)15(5-7-16)6-8-17/h1-4,12,16-17H,5-9,14H2,(H,18,19)/f/h18H

InChI_3D 1S/C13H20N2O4/c14-12(13(18)19)9-10-1-3-11(4-2-10)15(5-7-16)6-8-17/h1-4,12,16-17H,5-9,14H2,(H,18,19)/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,4,9,10,11,12,8,5,6,13,7,14,15,18,19,16,17/E:(1,2)(3,4)(5,6)(7,8)(16,17)(18,19)/F:1,2,3,4,9,10,11,12,8,5,6,13,7,14,15,18,19,17,16/E:(1,2)(3,4)(5,6)(7,8)(16,17)/rA:39cCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;;s9;s10;s7s8;s13;s6s9s10;d7;s7;s11;s12;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,4.0104,0;1.7321,4.0104,0;0,-2,0;0,-3,0;0,3.0104,0;1.5,-2.866,0;1.5,-1.134,0;-2.5981,4.5104,0;2.5981,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;1.116,3.0774,0;.616,3.9434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.4821,4.4434,0;1.9821,3.5774,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;-3.0311,4.2604,0;2.5981,5.0104,0;

Duplicates ChEBI193441_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193441_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193441_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193441_p0.sdf

Formula	C₁₃H₂₀N₂O₄
MW	268.31
InChIKey	WHGUXSYETMNGJA-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.01
logP	0.1323
PSA	107.02
MR	71.6458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.00089
PM7_Total_Energy_ev	-3420.23473
PM7_Electronic_Energy_ev	-23017.03361
PM7_Dipole_Debye	2.9412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.966
PM7_LUMO_Energy_ev	0.277
PM7_COSMO_Area_square_ang	298.14
PM7_COSMO_Volue_cubic_ang	331.43
PM7_Electron_Affinity_ev	-0.277
PM7_Ionization_Energy_ev	7.966
PM7_Energy_Gap_ev	8.243
PM7_Global_Hardness_ev	4.1215
PM7_Global_Softness_ev	0.24263011039670024
PM7_Chemical_Potential_ev	-3.8445
PM7_Electronigativity_ev	3.8445
PM7_Back_Donation_Energy_ev	-1.030375
PM7_Electrophilicity_ev	1.7930583828703142
OPENEYE_Name	(2~{S})-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)N)N(CCO)CCO
Canonical_SMILES	OCCN(c1ccc(cc1)C[C@@H](C(=O)O)N)CCO
InChI	1/C13H20N2O4/c14-12(13(18)19)9-10-1-3-11(4-2-10)15(5-7-16)6-8-17/h1-4,12,16-17H,5-9,14H2,(H,18,19)/f/h18H
InChI_3D	1S/C13H20N2O4/c14-12(13(18)19)9-10-1-3-11(4-2-10)15(5-7-16)6-8-17/h1-4,12,16-17H,5-9,14H2,(H,18,19)/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,4,9,10,11,12,8,5,6,13,7,14,15,18,19,16,17/E:(1,2)(3,4)(5,6)(7,8)(16,17)(18,19)/F:1,2,3,4,9,10,11,12,8,5,6,13,7,14,15,18,19,17,16/E:(1,2)(3,4)(5,6)(7,8)(16,17)/rA:39cCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;;s9;s10;s7s8;s13;s6s9s10;d7;s7;s11;s12;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s17;s18;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;0,-1,0;-.866,3.5104,0;.866,3.5104,0;-1.7321,4.0104,0;1.7321,4.0104,0;0,-2,0;0,-3,0;0,3.0104,0;1.5,-2.866,0;1.5,-1.134,0;-2.5981,4.5104,0;2.5981,4.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;-.616,3.9434,0;-1.116,3.0774,0;1.116,3.0774,0;.616,3.9434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;1.4821,4.4434,0;1.9821,3.5774,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;-3.0311,4.2604,0;2.5981,5.0104,0;
Duplicates	ChEBI193441_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193441_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193441_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193441_p0.sdf