CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193441_p7 (106782)

Formula C₁₃H₂₀N₂O₄

MW 268.31

InChIKey WHGUXSYETMNGJA-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 40

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 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.3

logP -1.2848

PSA 108.64

MR 72.9035

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.36623

PM7_Total_Energy_ev -3419.38633

PM7_Electronic_Energy_ev -22791.30857

PM7_Dipole_Debye 12.25046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.391

PM7_LUMO_Energy_ev -0.248

PM7_COSMO_Area_square_ang 298.2

PM7_COSMO_Volue_cubic_ang 329.82

PM7_Electron_Affinity_ev 0.248

PM7_Ionization_Energy_ev 8.391

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -4.3195

PM7_Electronigativity_ev 4.3195

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 2.2913029902984157

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

SMILES c1cc(ccc1CC(C(=O)[O-])[NH3+])N(CCO)CCO

Canonical_SMILES OCCN(c1ccc(cc1)C[C@@H](C(=O)O)[NH3+])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/h14H

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)/p+1/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:m/E:m/rA:39cCCCCCCCCCCCCCN+NOO-OOHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s14;/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;-1,-2,0;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;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-3.0311,4.2604,0;2.5981,5.0104,0;-1.5,-2,0;

Duplicates ChEBI193441_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193441_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193441_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193441_p7.sdf

Formula	C₁₃H₂₀N₂O₄
MW	268.31
InChIKey	WHGUXSYETMNGJA-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	40
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	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.3
logP	-1.2848
PSA	108.64
MR	72.9035
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.36623
PM7_Total_Energy_ev	-3419.38633
PM7_Electronic_Energy_ev	-22791.30857
PM7_Dipole_Debye	12.25046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.391
PM7_LUMO_Energy_ev	-0.248
PM7_COSMO_Area_square_ang	298.2
PM7_COSMO_Volue_cubic_ang	329.82
PM7_Electron_Affinity_ev	0.248
PM7_Ionization_Energy_ev	8.391
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-4.3195
PM7_Electronigativity_ev	4.3195
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	2.2913029902984157
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])[NH3+])N(CCO)CCO
Canonical_SMILES	OCCN(c1ccc(cc1)C[C@@H](C(=O)O)[NH3+])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/h14H
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)/p+1/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:m/E:m/rA:39cCCCCCCCCCCCCCN+NOO-OOHHHHHHHHHHHHHHHHHHHH/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;s18;s19;s14;/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;-1,-2,0;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;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-3.0311,4.2604,0;2.5981,5.0104,0;-1.5,-2,0;
Duplicates	ChEBI193441_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193441_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193441_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193441_p7.sdf