CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47990 (13878)

Formula C₉H₁₁NO₃

MW 181.19

InChIKey VTPJSQTVPKSYCB-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.85

logP 1.052

PSA 69.56

MR 46.325

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.19529

PM7_Total_Energy_ev -2325.00346

PM7_Electronic_Energy_ev -12461.92644

PM7_Dipole_Debye 1.19036

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.641

PM7_LUMO_Energy_ev 0.144

PM7_COSMO_Area_square_ang 208.54

PM7_COSMO_Volue_cubic_ang 218.68

PM7_Electron_Affinity_ev -0.144

PM7_Ionization_Energy_ev 9.641

PM7_Energy_Gap_ev 9.785

PM7_Global_Hardness_ev 4.8925

PM7_Global_Softness_ev 0.20439448134900357

PM7_Chemical_Potential_ev -4.7485

PM7_Electronigativity_ev 4.7485

PM7_Back_Donation_Energy_ev -1.223125

PM7_Electrophilicity_ev 2.3043691619826263

OPENEYE_Name (2~{S})-2-(hydroxyamino)-3-phenyl-propanoic acid

SMILES c1ccc(cc1)CC(C(=O)O)NO

Canonical_SMILES ON[C@H](C(=O)O)Cc1ccccc1

InChI 1/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/f/h11H

InChI_3D 1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,6,9,7,10,11,12,13/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,8,6,9,7,10,12,11,13/E:(2,3)(4,5)/rA:24cCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;d7;s7;s10;s1;s2;s3;s4;s5;s8;s8;s9;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;1,4.0104,0;.866,5.5104,0;-.866,5.5104,0;1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;1.25,4.4434,0;-.866,6.0104,0;2,3.1444,0;

Duplicates ChEBI47990

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47990.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47990.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47990.sdf

Formula	C₉H₁₁NO₃
MW	181.19
InChIKey	VTPJSQTVPKSYCB-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.85
logP	1.052
PSA	69.56
MR	46.325
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.19529
PM7_Total_Energy_ev	-2325.00346
PM7_Electronic_Energy_ev	-12461.92644
PM7_Dipole_Debye	1.19036
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.641
PM7_LUMO_Energy_ev	0.144
PM7_COSMO_Area_square_ang	208.54
PM7_COSMO_Volue_cubic_ang	218.68
PM7_Electron_Affinity_ev	-0.144
PM7_Ionization_Energy_ev	9.641
PM7_Energy_Gap_ev	9.785
PM7_Global_Hardness_ev	4.8925
PM7_Global_Softness_ev	0.20439448134900357
PM7_Chemical_Potential_ev	-4.7485
PM7_Electronigativity_ev	4.7485
PM7_Back_Donation_Energy_ev	-1.223125
PM7_Electrophilicity_ev	2.3043691619826263
OPENEYE_Name	(2~{S})-2-(hydroxyamino)-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)NO
Canonical_SMILES	ON[C@H](C(=O)O)Cc1ccccc1
InChI	1/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/f/h11H
InChI_3D	1S/C9H11NO3/c11-9(12)8(10-13)6-7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,11,12)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,6,9,7,10,11,12,13/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,8,6,9,7,10,12,11,13/E:(2,3)(4,5)/rA:24cCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;d7;s7;s10;s1;s2;s3;s4;s5;s8;s8;s9;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;1,4.0104,0;.866,5.5104,0;-.866,5.5104,0;1.5,3.1444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-.5,4.0104,0;1.25,4.4434,0;-.866,6.0104,0;2,3.1444,0;
Duplicates	ChEBI47990
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47990.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47990.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47990.sdf