CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189819 (103963)

Formula C₁₂H₁₅NO₃

MW 221.26

InChIKey AINBXHSUDDGAAY-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 1.2993

PSA 55.4

MR 59.7297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.28983

PM7_Total_Energy_ev -2748.9052

PM7_Electronic_Energy_ev -16176.16446

PM7_Dipole_Debye 4.55367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.67

PM7_LUMO_Energy_ev 0.123

PM7_COSMO_Area_square_ang 268.23

PM7_COSMO_Volue_cubic_ang 278.52

PM7_Electron_Affinity_ev -0.123

PM7_Ionization_Energy_ev 9.67

PM7_Energy_Gap_ev 9.793

PM7_Global_Hardness_ev 4.8965

PM7_Global_Softness_ev 0.20422750944552232

PM7_Chemical_Potential_ev -4.7735

PM7_Electronigativity_ev 4.7735

PM7_Back_Donation_Energy_ev -1.224125

PM7_Electrophilicity_ev 2.3267948789952007

OPENEYE_Name methyl 2-(3-phenylpropanoylamino)acetate

SMILES c1ccc(cc1)CCC(=O)NCC(=O)OC

Canonical_SMILES COC(=O)CNC(=O)CCc1ccccc1

InChI 1/C12H15NO3/c1-16-12(15)9-13-11(14)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H15NO3/c1-16-12(15)9-13-11(14)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14)

AuxInfo 1/1/N:9,1,2,3,4,5,10,11,12,6,7,8,13,14,15,16/E:(3,4)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7s10;s8;s7s12;d7;d8;s8s9;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-.866,7.5104,0;-1.7321,9.0104,0;0,3.0104,0;0,4.0104,0;-.866,6.5104,0;-.866,5.5104,0;.866,5.5104,0;0,8.0104,0;-1.7321,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2321,9.0104,0;-1.2321,9.0104,0;-1.7321,9.5104,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.366,6.5104,0;-1.366,6.5104,0;-1.299,5.2604,0;

Duplicates ChEBI189819

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189819.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189819.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189819.sdf

Formula	C₁₂H₁₅NO₃
MW	221.26
InChIKey	AINBXHSUDDGAAY-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	1.2993
PSA	55.4
MR	59.7297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.28983
PM7_Total_Energy_ev	-2748.9052
PM7_Electronic_Energy_ev	-16176.16446
PM7_Dipole_Debye	4.55367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.67
PM7_LUMO_Energy_ev	0.123
PM7_COSMO_Area_square_ang	268.23
PM7_COSMO_Volue_cubic_ang	278.52
PM7_Electron_Affinity_ev	-0.123
PM7_Ionization_Energy_ev	9.67
PM7_Energy_Gap_ev	9.793
PM7_Global_Hardness_ev	4.8965
PM7_Global_Softness_ev	0.20422750944552232
PM7_Chemical_Potential_ev	-4.7735
PM7_Electronigativity_ev	4.7735
PM7_Back_Donation_Energy_ev	-1.224125
PM7_Electrophilicity_ev	2.3267948789952007
OPENEYE_Name	methyl 2-(3-phenylpropanoylamino)acetate
SMILES	c1ccc(cc1)CCC(=O)NCC(=O)OC
Canonical_SMILES	COC(=O)CNC(=O)CCc1ccccc1
InChI	1/C12H15NO3/c1-16-12(15)9-13-11(14)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H15NO3/c1-16-12(15)9-13-11(14)8-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,14)
AuxInfo	1/1/N:9,1,2,3,4,5,10,11,12,6,7,8,13,14,15,16/E:(3,4)(5,6)/F:m/E:m/rA:31nCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;s7s10;s8;s7s12;d7;d8;s8s9;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-.866,7.5104,0;-1.7321,9.0104,0;0,3.0104,0;0,4.0104,0;-.866,6.5104,0;-.866,5.5104,0;.866,5.5104,0;0,8.0104,0;-1.7321,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2321,9.0104,0;-1.2321,9.0104,0;-1.7321,9.5104,0;.5,3.0104,0;-.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;-.366,6.5104,0;-1.366,6.5104,0;-1.299,5.2604,0;
Duplicates	ChEBI189819
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189819.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189819.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189819.sdf