CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47991 (13879)

Formula C₉H₁₁NO₄

MW 197.19

InChIKey IDBRDXGJPFCEFF-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.24

logP 0.7627

PSA 81

MR 47.1488

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.88794

PM7_Total_Energy_ev -2619.26219

PM7_Electronic_Energy_ev -14444.80254

PM7_Dipole_Debye 1.73868

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.784

PM7_LUMO_Energy_ev -0.011

PM7_COSMO_Area_square_ang 216.01

PM7_COSMO_Volue_cubic_ang 233.83

PM7_Electron_Affinity_ev 0.011

PM7_Ionization_Energy_ev 9.784

PM7_Energy_Gap_ev 9.773

PM7_Global_Hardness_ev 4.8865

PM7_Global_Softness_ev 0.20464545175483476

PM7_Chemical_Potential_ev -4.8975

PM7_Electronigativity_ev 4.8975

PM7_Back_Donation_Energy_ev -1.221625

PM7_Electrophilicity_ev 2.454262381049831

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

SMILES c1ccc(cc1)CC(C(=O)O)N(O)O

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

InChI 1/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/f/h11H

InChI_3D 1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,6,9,7,10,11,12,13,14/E:(2,3)(4,5)(11,12)(13,14)/F:1,2,3,4,5,8,6,9,7,10,12,11,13,14/E:(2,3)(4,5)(13,14)/rA:25cCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;d7;s7;s10;s10;s1;s2;s3;s4;s5;s8;s8;s9;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;0,3.0104,0;0,4.0104,0;-1,4.0104,0;1.5,3.1444,0;1.5,4.8764,0;-1.5,4.8764,0;-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;0,4.5104,0;2,4.8764,0;-2,4.8764,0;-2,3.1444,0;

Duplicates ChEBI47991

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47991.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47991.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47991.sdf

Formula	C₉H₁₁NO₄
MW	197.19
InChIKey	IDBRDXGJPFCEFF-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.24
logP	0.7627
PSA	81
MR	47.1488
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.88794
PM7_Total_Energy_ev	-2619.26219
PM7_Electronic_Energy_ev	-14444.80254
PM7_Dipole_Debye	1.73868
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.784
PM7_LUMO_Energy_ev	-0.011
PM7_COSMO_Area_square_ang	216.01
PM7_COSMO_Volue_cubic_ang	233.83
PM7_Electron_Affinity_ev	0.011
PM7_Ionization_Energy_ev	9.784
PM7_Energy_Gap_ev	9.773
PM7_Global_Hardness_ev	4.8865
PM7_Global_Softness_ev	0.20464545175483476
PM7_Chemical_Potential_ev	-4.8975
PM7_Electronigativity_ev	4.8975
PM7_Back_Donation_Energy_ev	-1.221625
PM7_Electrophilicity_ev	2.454262381049831
OPENEYE_Name	(2~{S})-2-(dihydroxyamino)-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)N(O)O
Canonical_SMILES	ON([C@H](C(=O)O)Cc1ccccc1)O
InChI	1/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/f/h11H
InChI_3D	1S/C9H11NO4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8,13-14H,6H2,(H,11,12)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,6,9,7,10,11,12,13,14/E:(2,3)(4,5)(11,12)(13,14)/F:1,2,3,4,5,8,6,9,7,10,12,11,13,14/E:(2,3)(4,5)(13,14)/rA:25cCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;d7;s7;s10;s10;s1;s2;s3;s4;s5;s8;s8;s9;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;0,3.0104,0;0,4.0104,0;-1,4.0104,0;1.5,3.1444,0;1.5,4.8764,0;-1.5,4.8764,0;-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;0,4.5104,0;2,4.8764,0;-2,4.8764,0;-2,3.1444,0;
Duplicates	ChEBI47991
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47991.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47991.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47991.sdf