CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192650_s0 (106216)

Formula C₁₂H₁₃NO₃

MW 219.24

InChIKey YBCNEBVTRKGSFM-YENFCIRVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 1.8955

PSA 66.4

MR 59.7425

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.96839

PM7_Total_Energy_ev -2721.49

PM7_Electronic_Energy_ev -15597.30317

PM7_Dipole_Debye 2.90887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.984

PM7_LUMO_Energy_ev -1.075

PM7_COSMO_Area_square_ang 259.56

PM7_COSMO_Volue_cubic_ang 269.61

PM7_Electron_Affinity_ev 1.075

PM7_Ionization_Energy_ev 9.984

PM7_Energy_Gap_ev 8.909

PM7_Global_Hardness_ev 4.4545

PM7_Global_Softness_ev 0.22449208665394546

PM7_Chemical_Potential_ev -5.5295

PM7_Electronigativity_ev 5.5295

PM7_Back_Donation_Energy_ev -1.113625

PM7_Electrophilicity_ev 3.431964333819733

OPENEYE_Name (~{E})-4-oxo-4-[[(1~{R})-1-phenylethyl]amino]but-2-enoic acid

SMILES c1ccc(cc1)C(C)NC(=O)C=CC(=O)O

Canonical_SMILES C[C@H](c1ccccc1)NC(=O)/C=C/C(=O)O

InChI 1/C12H13NO3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h2-9H,1H3,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C12H13NO3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h2-9H,1H3,(H,13,14)(H,15,16)/b8-7+/t9-/m1/s1

AuxInfo 1/1/N:11,1,2,3,4,5,7,8,12,6,9,10,13,14,15,16/E:(3,4)(5,6)(15,16)/F:11,1,2,3,4,5,7,8,12,6,9,10,13,14,16,15/E:(3,4)(5,6)/rA:29cCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;s8;;s6s11;s9s12;d9;d10;s10;s1;s2;s3;s4;s5;s7;s8;s11;s11;s11;s12;s13;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5,3.8764,0;-3,4.7425,0;-1.5,3.8764,0;-4,4.7425,0;0,4.0104,0;0,3.0104,0;-1,3.0104,0;-1,4.7425,0;-4.5,3.8764,0;-4.5,5.6085,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.75,3.4434,0;-2.75,5.1755,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;.5,3.0104,0;-1.25,2.5774,0;-5,5.6085,0;

Duplicates ChEBI192650_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192650_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192650_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192650_s0.sdf

Formula	C₁₂H₁₃NO₃
MW	219.24
InChIKey	YBCNEBVTRKGSFM-YENFCIRVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	1.8955
PSA	66.4
MR	59.7425
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.96839
PM7_Total_Energy_ev	-2721.49
PM7_Electronic_Energy_ev	-15597.30317
PM7_Dipole_Debye	2.90887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.984
PM7_LUMO_Energy_ev	-1.075
PM7_COSMO_Area_square_ang	259.56
PM7_COSMO_Volue_cubic_ang	269.61
PM7_Electron_Affinity_ev	1.075
PM7_Ionization_Energy_ev	9.984
PM7_Energy_Gap_ev	8.909
PM7_Global_Hardness_ev	4.4545
PM7_Global_Softness_ev	0.22449208665394546
PM7_Chemical_Potential_ev	-5.5295
PM7_Electronigativity_ev	5.5295
PM7_Back_Donation_Energy_ev	-1.113625
PM7_Electrophilicity_ev	3.431964333819733
OPENEYE_Name	(~{E})-4-oxo-4-[[(1~{R})-1-phenylethyl]amino]but-2-enoic acid
SMILES	c1ccc(cc1)C(C)NC(=O)C=CC(=O)O
Canonical_SMILES	C[C@H](c1ccccc1)NC(=O)/C=C/C(=O)O
InChI	1/C12H13NO3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h2-9H,1H3,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C12H13NO3/c1-9(10-5-3-2-4-6-10)13-11(14)7-8-12(15)16/h2-9H,1H3,(H,13,14)(H,15,16)/b8-7+/t9-/m1/s1
AuxInfo	1/1/N:11,1,2,3,4,5,7,8,12,6,9,10,13,14,15,16/E:(3,4)(5,6)(15,16)/F:11,1,2,3,4,5,7,8,12,6,9,10,13,14,16,15/E:(3,4)(5,6)/rA:29cCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;s7;s8;;s6s11;s9s12;d9;d10;s10;s1;s2;s3;s4;s5;s7;s8;s11;s11;s11;s12;s13;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.5,3.8764,0;-3,4.7425,0;-1.5,3.8764,0;-4,4.7425,0;0,4.0104,0;0,3.0104,0;-1,3.0104,0;-1,4.7425,0;-4.5,3.8764,0;-4.5,5.6085,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.75,3.4434,0;-2.75,5.1755,0;-.5,4.0104,0;0,4.5104,0;.5,4.0104,0;.5,3.0104,0;-1.25,2.5774,0;-5,5.6085,0;
Duplicates	ChEBI192650_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192650_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192650_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192650_s0.sdf