CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9798_p0 (4512)

Formula C₁₁H₁₅NO₃

MW 209.24

InChIKey SBBWEQLNKVHYCX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 3

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 0.56

logP 1.5254

PSA 72.55

MR 56.6514

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.14146

PM7_Total_Energy_ev -2625.91095

PM7_Electronic_Energy_ev -15901.44729

PM7_Dipole_Debye 2.9328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -0.108

PM7_COSMO_Area_square_ang 240.12

PM7_COSMO_Volue_cubic_ang 269.62

PM7_Electron_Affinity_ev 0.108

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 9.109

PM7_Global_Hardness_ev 4.5545

PM7_Global_Softness_ev 0.2195630694917115

PM7_Chemical_Potential_ev -4.6625

PM7_Electronigativity_ev 4.6625

PM7_Back_Donation_Energy_ev -1.138625

PM7_Electrophilicity_ev 2.3865304918212757

OPENEYE_Name ethyl (2~{S})-2-amino-3-(4-hydroxyphenyl)propanoate

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

Canonical_SMILES CCOC(=O)[C@H](Cc1ccc(cc1)O)N

InChI 1/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3

InChI_3D 1S/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m0/s1

AuxInfo 1/0/N:8,10,1,2,3,4,9,5,6,11,7,12,14,13,15/E:(3,4)(5,6)/rA:30cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s8;s7s9;s11;d7;s6;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;2.5981,-2.5,0;0,-1,0;1.7321,-3,0;0,-2,0;-1,-2,0;-.866,-3.5,0;0,3.0104,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,-2.933,0;2.3481,-2.067,0;3.0311,-2.25,0;.5,-1,0;-.5,-1,0;1.4821,-2.567,0;1.9821,-3.433,0;.5,-2,0;-1.25,-2.433,0;-1.25,-1.567,0;-.433,3.2604,0;

Duplicates ChEBI9798_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9798_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9798_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9798_p0.sdf

Formula	C₁₁H₁₅NO₃
MW	209.24
InChIKey	SBBWEQLNKVHYCX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	3
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	0.56
logP	1.5254
PSA	72.55
MR	56.6514
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.14146
PM7_Total_Energy_ev	-2625.91095
PM7_Electronic_Energy_ev	-15901.44729
PM7_Dipole_Debye	2.9328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-0.108
PM7_COSMO_Area_square_ang	240.12
PM7_COSMO_Volue_cubic_ang	269.62
PM7_Electron_Affinity_ev	0.108
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	9.109
PM7_Global_Hardness_ev	4.5545
PM7_Global_Softness_ev	0.2195630694917115
PM7_Chemical_Potential_ev	-4.6625
PM7_Electronigativity_ev	4.6625
PM7_Back_Donation_Energy_ev	-1.138625
PM7_Electrophilicity_ev	2.3865304918212757
OPENEYE_Name	ethyl (2~{S})-2-amino-3-(4-hydroxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)OCC)N)O
Canonical_SMILES	CCOC(=O)[C@H](Cc1ccc(cc1)O)N
InChI	1/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3
InChI_3D	1S/C11H15NO3/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8/h3-6,10,13H,2,7,12H2,1H3/t10-/m0/s1
AuxInfo	1/0/N:8,10,1,2,3,4,9,5,6,11,7,12,14,13,15/E:(3,4)(5,6)/rA:30cCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;s8;s7s9;s11;d7;s6;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-3,0;2.5981,-2.5,0;0,-1,0;1.7321,-3,0;0,-2,0;-1,-2,0;-.866,-3.5,0;0,3.0104,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.8481,-2.933,0;2.3481,-2.067,0;3.0311,-2.25,0;.5,-1,0;-.5,-1,0;1.4821,-2.567,0;1.9821,-3.433,0;.5,-2,0;-1.25,-2.433,0;-1.25,-1.567,0;-.433,3.2604,0;
Duplicates	ChEBI9798_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9798_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9798_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9798_p0.sdf