CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193023_p0 (106488)

Formula C₁₀H₁₃NO₄

MW 211.22

InChIKey QRXPIKKZQGWJMW-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.93

logP 1.0555

PSA 92.78

MR 54.0162

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.43003

PM7_Total_Energy_ev -2770.9721

PM7_Electronic_Energy_ev -15925.47471

PM7_Dipole_Debye 3.02043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.136

PM7_COSMO_Area_square_ang 235.66

PM7_COSMO_Volue_cubic_ang 250.86

PM7_Electron_Affinity_ev 0.136

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 8.593

PM7_Global_Hardness_ev 4.2965

PM7_Global_Softness_ev 0.2327475852438031

PM7_Chemical_Potential_ev -4.4325

PM7_Electronigativity_ev 4.4325

PM7_Back_Donation_Energy_ev -1.074125

PM7_Electrophilicity_ev 2.286402449668335

OPENEYE_Name (2~{S})-2-amino-3-(3-hydroxy-4-methoxy-phenyl)propanoic acid

SMILES c1cc(c(cc1CC(C(=O)O)N)O)OC

Canonical_SMILES COc1ccc(cc1O)C[C@@H](C(=O)O)N

InChI 1/C10H13NO4/c1-15-9-3-2-6(5-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C10H13NO4/c1-15-9-3-2-6(5-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1

AuxInfo 1/1/N:8,1,2,9,3,4,10,6,5,7,11,13,12,14,15/E:(13,14)/F:8,1,2,9,3,4,10,6,5,7,11,13,14,12,15/rA:28cCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;s10;d7;s6;s7;s5s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s11;s11;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.0968,-1.3703,0;-2.3886,3.3732,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.0968,-1.3689,0;0,3.0104,0;2.5956,-2.2371,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.8968,-.7569,0;3.4627,-1.5063,0;.433,3.2604,0;2.345,-2.6697,0;

Duplicates ChEBI193023_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193023_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193023_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193023_p0.sdf

Formula	C₁₀H₁₃NO₄
MW	211.22
InChIKey	QRXPIKKZQGWJMW-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.93
logP	1.0555
PSA	92.78
MR	54.0162
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.43003
PM7_Total_Energy_ev	-2770.9721
PM7_Electronic_Energy_ev	-15925.47471
PM7_Dipole_Debye	3.02043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.136
PM7_COSMO_Area_square_ang	235.66
PM7_COSMO_Volue_cubic_ang	250.86
PM7_Electron_Affinity_ev	0.136
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	8.593
PM7_Global_Hardness_ev	4.2965
PM7_Global_Softness_ev	0.2327475852438031
PM7_Chemical_Potential_ev	-4.4325
PM7_Electronigativity_ev	4.4325
PM7_Back_Donation_Energy_ev	-1.074125
PM7_Electrophilicity_ev	2.286402449668335
OPENEYE_Name	(2~{S})-2-amino-3-(3-hydroxy-4-methoxy-phenyl)propanoic acid
SMILES	c1cc(c(cc1CC(C(=O)O)N)O)OC
Canonical_SMILES	COc1ccc(cc1O)C[C@@H](C(=O)O)N
InChI	1/C10H13NO4/c1-15-9-3-2-6(5-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C10H13NO4/c1-15-9-3-2-6(5-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1
AuxInfo	1/1/N:8,1,2,9,3,4,10,6,5,7,11,13,12,14,15/E:(13,14)/F:8,1,2,9,3,4,10,6,5,7,11,13,14,12,15/rA:28cCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7s9;s10;d7;s6;s7;s5s8;s1;s2;s3;s8;s8;s8;s9;s9;s10;s11;s11;s13;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.0968,-1.3703,0;-2.3886,3.3732,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.0968,-1.3689,0;0,3.0104,0;2.5956,-2.2371,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.8968,-.7569,0;3.4627,-1.5063,0;.433,3.2604,0;2.345,-2.6697,0;
Duplicates	ChEBI193023_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193023_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193023_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193023_p0.sdf