CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI49336_p0 (14228)

Formula C₁₀H₁₃NO₃

MW 195.22

InChIKey GEYBMYRBIABFTA-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.27

logP 1.3499

PSA 72.55

MR 51.9932

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.52722

PM7_Total_Energy_ev -2475.79263

PM7_Electronic_Energy_ev -13960.05882

PM7_Dipole_Debye 3.67138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.04

PM7_LUMO_Energy_ev -0.008

PM7_COSMO_Area_square_ang 227.04

PM7_COSMO_Volue_cubic_ang 240.44

PM7_Electron_Affinity_ev 0.008

PM7_Ionization_Energy_ev 9.04

PM7_Energy_Gap_ev 9.032

PM7_Global_Hardness_ev 4.516

PM7_Global_Softness_ev 0.22143489813994685

PM7_Chemical_Potential_ev -4.524

PM7_Electronigativity_ev 4.524

PM7_Back_Donation_Energy_ev -1.129

PM7_Electrophilicity_ev 2.2660070859167405

OPENEYE_Name (2~{S})-2-amino-3-(4-methoxyphenyl)propanoic acid

SMILES c1cc(ccc1CC(C(=O)O)N)OC

Canonical_SMILES COc1ccc(cc1)C[C@@H](C(=O)O)N

InChI 1/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,10,7,11,12,13,14/E:(2,3)(4,5)(12,13)/F:8,1,2,3,4,9,5,6,10,7,11,13,12,14/E:(2,3)(4,5)/rA:27cCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s10;d7;s7;s6s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;-.866,3.5104,0;0,-1,0;0,-2,0;0,-3,0;1.5,-2.866,0;1.5,-1.134,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;

Duplicates ChEBI49336_p0;ChEBI192376_s0_p0;ChEBI192378_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49336_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49336_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49336_p0.sdf

Formula	C₁₀H₁₃NO₃
MW	195.22
InChIKey	GEYBMYRBIABFTA-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.27
logP	1.3499
PSA	72.55
MR	51.9932
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.52722
PM7_Total_Energy_ev	-2475.79263
PM7_Electronic_Energy_ev	-13960.05882
PM7_Dipole_Debye	3.67138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.04
PM7_LUMO_Energy_ev	-0.008
PM7_COSMO_Area_square_ang	227.04
PM7_COSMO_Volue_cubic_ang	240.44
PM7_Electron_Affinity_ev	0.008
PM7_Ionization_Energy_ev	9.04
PM7_Energy_Gap_ev	9.032
PM7_Global_Hardness_ev	4.516
PM7_Global_Softness_ev	0.22143489813994685
PM7_Chemical_Potential_ev	-4.524
PM7_Electronigativity_ev	4.524
PM7_Back_Donation_Energy_ev	-1.129
PM7_Electrophilicity_ev	2.2660070859167405
OPENEYE_Name	(2~{S})-2-amino-3-(4-methoxyphenyl)propanoic acid
SMILES	c1cc(ccc1CC(C(=O)O)N)OC
Canonical_SMILES	COc1ccc(cc1)C[C@@H](C(=O)O)N
InChI	1/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,10,7,11,12,13,14/E:(2,3)(4,5)(12,13)/F:8,1,2,3,4,9,5,6,10,7,11,13,12,14/E:(2,3)(4,5)/rA:27cCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s7s9;s10;d7;s7;s6s8;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;-.866,3.5104,0;0,-1,0;0,-2,0;0,-3,0;1.5,-2.866,0;1.5,-1.134,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.433,-3.25,0;-.433,-3.25,0;2,-1.134,0;
Duplicates	ChEBI49336_p0;ChEBI192376_s0_p0;ChEBI192378_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49336_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49336_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000049250-0000049499/ChEBI49336_p0.sdf