CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107813_s0_p0 (8359)

Formula C₉H₁₁NO₃

MW 181.19

InChIKey WRFPVMFCRNYQNR-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.01

logP 1.0469

PSA 83.55

MR 47.5242

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.89999

PM7_Total_Energy_ev -2326.27969

PM7_Electronic_Energy_ev -12676.9923

PM7_Dipole_Debye 3.62318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.373

PM7_LUMO_Energy_ev -0.206

PM7_COSMO_Area_square_ang 204.42

PM7_COSMO_Volue_cubic_ang 219.16

PM7_Electron_Affinity_ev 0.206

PM7_Ionization_Energy_ev 9.373

PM7_Energy_Gap_ev 9.167

PM7_Global_Hardness_ev 4.5835

PM7_Global_Softness_ev 0.21817388458601505

PM7_Chemical_Potential_ev -4.7895

PM7_Electronigativity_ev 4.7895

PM7_Back_Donation_Energy_ev -1.145875

PM7_Electrophilicity_ev 2.502379213483146

OPENEYE_Name (2~{R})-2-amino-3-(2-hydroxyphenyl)propanoic acid

SMILES c1ccc(c(c1)CC(C(=O)O)N)O

Canonical_SMILES OC(=O)[C@@H](Cc1ccccc1O)N

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

InChI_3D 1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13)/t7-/m1/s1

AuxInfo 1/1/N:1,2,3,4,8,5,9,6,7,10,12,11,13/E:(12,13)/F:1,2,3,4,8,5,9,6,7,10,12,13,11/rA:24cCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;s9;d7;s6;s7;s1;s2;s3;s4;s8;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;3.0999,1.6301,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;2.5974,.7655,0;0,3.0104,0;4.0999,1.6271,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;3.4715,3.495,0;3.9023,2.7438,0;-.433,3.2604,0;4.3487,1.1934,0;

Duplicates CHEMBL107813_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107813_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107813_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107813_s0_p0.sdf

Formula	C₉H₁₁NO₃
MW	181.19
InChIKey	WRFPVMFCRNYQNR-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.01
logP	1.0469
PSA	83.55
MR	47.5242
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.89999
PM7_Total_Energy_ev	-2326.27969
PM7_Electronic_Energy_ev	-12676.9923
PM7_Dipole_Debye	3.62318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.373
PM7_LUMO_Energy_ev	-0.206
PM7_COSMO_Area_square_ang	204.42
PM7_COSMO_Volue_cubic_ang	219.16
PM7_Electron_Affinity_ev	0.206
PM7_Ionization_Energy_ev	9.373
PM7_Energy_Gap_ev	9.167
PM7_Global_Hardness_ev	4.5835
PM7_Global_Softness_ev	0.21817388458601505
PM7_Chemical_Potential_ev	-4.7895
PM7_Electronigativity_ev	4.7895
PM7_Back_Donation_Energy_ev	-1.145875
PM7_Electrophilicity_ev	2.502379213483146
OPENEYE_Name	(2~{R})-2-amino-3-(2-hydroxyphenyl)propanoic acid
SMILES	c1ccc(c(c1)CC(C(=O)O)N)O
Canonical_SMILES	OC(=O)[C@@H](Cc1ccccc1O)N
InChI	1/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13)/f/h12H
InChI_3D	1S/C9H11NO3/c10-7(9(12)13)5-6-3-1-2-4-8(6)11/h1-4,7,11H,5,10H2,(H,12,13)/t7-/m1/s1
AuxInfo	1/1/N:1,2,3,4,8,5,9,6,7,10,12,11,13/E:(12,13)/F:1,2,3,4,8,5,9,6,7,10,12,13,11/rA:24cCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s7s8;s9;d7;s6;s7;s1;s2;s3;s4;s8;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;3.0999,1.6301,0;1.735,2.0001,0;2.6025,2.4976,0;3.47,2.995,0;2.5974,.7655,0;0,3.0104,0;4.0999,1.6271,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;3.4715,3.495,0;3.9023,2.7438,0;-.433,3.2604,0;4.3487,1.1934,0;
Duplicates	CHEMBL107813_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107813_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107813_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107813_s0_p0.sdf