CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17215_p0 (6225)

Formula C₁₀H₁₃NO₃

MW 195.22

InChIKey MWZPENIJLUWBSY-UHFFFAOYNA-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 0.16

logP 1.1353

PSA 72.55

MR 51.8444

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.33933

PM7_Total_Energy_ev -2475.81422

PM7_Electronic_Energy_ev -14095.89372

PM7_Dipole_Debye 3.10814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.197

PM7_LUMO_Energy_ev -0.084

PM7_COSMO_Area_square_ang 224.89

PM7_COSMO_Volue_cubic_ang 244.27

PM7_Electron_Affinity_ev 0.084

PM7_Ionization_Energy_ev 9.197

PM7_Energy_Gap_ev 9.113

PM7_Global_Hardness_ev 4.5565

PM7_Global_Softness_ev 0.21946669592889279

PM7_Chemical_Potential_ev -4.6405

PM7_Electronigativity_ev 4.6405

PM7_Back_Donation_Energy_ev -1.139125

PM7_Electrophilicity_ev 2.363024278503237

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

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

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

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

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

AuxInfo 1/0/N: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;s6;s7s8;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;-2.5,-2.866,0;0,-1,0;0,-2,0;0,-3,0;-1.5,-1.134,0;0,3.0104,0;-1.5,-2.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;.5,-1,0;-.5,-1,0;.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-.433,3.2604,0;

Duplicates ChEBI17215_p0;ChEBI182004_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17215_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17215_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17215_p0.sdf

Formula	C₁₀H₁₃NO₃
MW	195.22
InChIKey	MWZPENIJLUWBSY-UHFFFAOYNA-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	0.16
logP	1.1353
PSA	72.55
MR	51.8444
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.33933
PM7_Total_Energy_ev	-2475.81422
PM7_Electronic_Energy_ev	-14095.89372
PM7_Dipole_Debye	3.10814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.197
PM7_LUMO_Energy_ev	-0.084
PM7_COSMO_Area_square_ang	224.89
PM7_COSMO_Volue_cubic_ang	244.27
PM7_Electron_Affinity_ev	0.084
PM7_Ionization_Energy_ev	9.197
PM7_Energy_Gap_ev	9.113
PM7_Global_Hardness_ev	4.5565
PM7_Global_Softness_ev	0.21946669592889279
PM7_Chemical_Potential_ev	-4.6405
PM7_Electronigativity_ev	4.6405
PM7_Back_Donation_Energy_ev	-1.139125
PM7_Electrophilicity_ev	2.363024278503237
OPENEYE_Name	methyl (2~{S})-2-amino-3-(4-hydroxyphenyl)propanoate
SMILES	c1cc(ccc1CC(C(=O)OC)N)O
Canonical_SMILES	COC(=O)[C@H](Cc1ccc(cc1)O)N
InChI	1/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3
InChI_3D	1S/C10H13NO3/c1-14-10(13)9(11)6-7-2-4-8(12)5-3-7/h2-5,9,12H,6,11H2,1H3/t9-/m0/s1
AuxInfo	1/0/N: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;s6;s7s8;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;-2.5,-2.866,0;0,-1,0;0,-2,0;0,-3,0;-1.5,-1.134,0;0,3.0104,0;-1.5,-2.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.5,-3.366,0;-2.5,-2.366,0;-3,-2.866,0;.5,-1,0;-.5,-1,0;.5,-2,0;.433,-3.25,0;-.433,-3.25,0;-.433,3.2604,0;
Duplicates	ChEBI17215_p0;ChEBI182004_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17215_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17215_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17215_p0.sdf