CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16795_p0 (5904)

Formula C₉H₁₁NO₃

MW 181.19

InChIKey VHVGNTVUSQUXPS-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.4

logP 0.8322

PSA 83.55

MR 46.663

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.661

PM7_Total_Energy_ev -2325.85535

PM7_Electronic_Energy_ev -12797.88185

PM7_Dipole_Debye 1.96067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.767

PM7_LUMO_Energy_ev -0.103

PM7_COSMO_Area_square_ang 201.49

PM7_COSMO_Volue_cubic_ang 219.21

PM7_Electron_Affinity_ev 0.103

PM7_Ionization_Energy_ev 9.767

PM7_Energy_Gap_ev 9.664

PM7_Global_Hardness_ev 4.832

PM7_Global_Softness_ev 0.20695364238410596

PM7_Chemical_Potential_ev -4.935

PM7_Electronigativity_ev 4.935

PM7_Back_Donation_Energy_ev -1.208

PM7_Electrophilicity_ev 2.5200977855960267

OPENEYE_Name (2~{S},3~{S})-2-amino-3-hydroxy-3-phenyl-propanoic acid

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

Canonical_SMILES O[C@H]([C@@H](C(=O)O)N)c1ccccc1

InChI 1/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/f/h12H

InChI_3D 1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,9,8,7,10,13,11,12/E:(2,3)(4,5)(12,13)/F:1,2,3,4,5,6,9,8,7,10,13,12,11/E:(2,3)(4,5)/rA:24cCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;d7;s7;s8;s1;s2;s3;s4;s5;s8;s9;s10;s10;s12;s13;/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;0,5.0104,0;1.5,3.1444,0;1.5,4.8764,0;-1,3.0104,0;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;-.5,4.0104,0;-.433,5.2604,0;.433,5.2604,0;2,4.8764,0;-1.25,3.4434,0;

Duplicates ChEBI16795_p0;ChEBI169997_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16795_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16795_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16795_p0.sdf

Formula	C₉H₁₁NO₃
MW	181.19
InChIKey	VHVGNTVUSQUXPS-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.4
logP	0.8322
PSA	83.55
MR	46.663
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.661
PM7_Total_Energy_ev	-2325.85535
PM7_Electronic_Energy_ev	-12797.88185
PM7_Dipole_Debye	1.96067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.767
PM7_LUMO_Energy_ev	-0.103
PM7_COSMO_Area_square_ang	201.49
PM7_COSMO_Volue_cubic_ang	219.21
PM7_Electron_Affinity_ev	0.103
PM7_Ionization_Energy_ev	9.767
PM7_Energy_Gap_ev	9.664
PM7_Global_Hardness_ev	4.832
PM7_Global_Softness_ev	0.20695364238410596
PM7_Chemical_Potential_ev	-4.935
PM7_Electronigativity_ev	4.935
PM7_Back_Donation_Energy_ev	-1.208
PM7_Electrophilicity_ev	2.5200977855960267
OPENEYE_Name	(2~{S},3~{S})-2-amino-3-hydroxy-3-phenyl-propanoic acid
SMILES	c1ccc(cc1)C(C(C(=O)O)N)O
Canonical_SMILES	O[C@H]([C@@H](C(=O)O)N)c1ccccc1
InChI	1/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,9,8,7,10,13,11,12/E:(2,3)(4,5)(12,13)/F:1,2,3,4,5,6,9,8,7,10,13,12,11/E:(2,3)(4,5)/rA:24cCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7s8;s9;d7;s7;s8;s1;s2;s3;s4;s5;s8;s9;s10;s10;s12;s13;/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;0,5.0104,0;1.5,3.1444,0;1.5,4.8764,0;-1,3.0104,0;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;-.5,4.0104,0;-.433,5.2604,0;.433,5.2604,0;2,4.8764,0;-1.25,3.4434,0;
Duplicates	ChEBI16795_p0;ChEBI169997_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16795_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16795_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16795_p0.sdf