CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189786 (103929)

Formula C₁₁H₁₃NO₃

MW 207.23

InChIKey VISLHUSQBAQEBB-XWKXFZRBNA-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 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 0.91

logP 0.9092

PSA 55.4

MR 54.9227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.73778

PM7_Total_Energy_ev -2598.95513

PM7_Electronic_Energy_ev -15327.4385

PM7_Dipole_Debye 4.77317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.832

PM7_LUMO_Energy_ev -0.133

PM7_COSMO_Area_square_ang 236.44

PM7_COSMO_Volue_cubic_ang 260.53

PM7_Electron_Affinity_ev 0.133

PM7_Ionization_Energy_ev 9.832

PM7_Energy_Gap_ev 9.699

PM7_Global_Hardness_ev 4.8495

PM7_Global_Softness_ev 0.20620682544592225

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -1.212375

PM7_Electrophilicity_ev 2.5595737962676566

OPENEYE_Name methyl 2-[(2-phenylacetyl)amino]acetate

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

Canonical_SMILES COC(=O)CNC(=O)Cc1ccccc1

InChI 1/C11H13NO3/c1-15-11(14)8-12-10(13)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H13NO3/c1-15-11(14)8-12-10(13)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13)

AuxInfo 1/1/N:9,1,2,3,4,5,10,11,6,7,8,12,13,14,15/E:(3,4)(5,6)/F:m/E:m/rA:28nCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7;s8;s7s11;d7;d8;s8s9;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-.866,6.5104,0;-1.7321,8.0104,0;0,3.0104,0;-.866,5.5104,0;-.866,4.5104,0;.866,4.5104,0;0,7.0104,0;-1.7321,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2321,8.0104,0;-1.2321,8.0104,0;-1.7321,8.5104,0;.5,3.0104,0;-.5,3.0104,0;-.366,5.5104,0;-1.366,5.5104,0;-1.299,4.2604,0;

Duplicates ChEBI189786

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189786.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189786.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189786.sdf

Formula	C₁₁H₁₃NO₃
MW	207.23
InChIKey	VISLHUSQBAQEBB-XWKXFZRBNA-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	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	0.91
logP	0.9092
PSA	55.4
MR	54.9227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.73778
PM7_Total_Energy_ev	-2598.95513
PM7_Electronic_Energy_ev	-15327.4385
PM7_Dipole_Debye	4.77317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.832
PM7_LUMO_Energy_ev	-0.133
PM7_COSMO_Area_square_ang	236.44
PM7_COSMO_Volue_cubic_ang	260.53
PM7_Electron_Affinity_ev	0.133
PM7_Ionization_Energy_ev	9.832
PM7_Energy_Gap_ev	9.699
PM7_Global_Hardness_ev	4.8495
PM7_Global_Softness_ev	0.20620682544592225
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-1.212375
PM7_Electrophilicity_ev	2.5595737962676566
OPENEYE_Name	methyl 2-[(2-phenylacetyl)amino]acetate
SMILES	c1ccc(cc1)CC(=O)NCC(=O)OC
Canonical_SMILES	COC(=O)CNC(=O)Cc1ccccc1
InChI	1/C11H13NO3/c1-15-11(14)8-12-10(13)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H13NO3/c1-15-11(14)8-12-10(13)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,12,13)
AuxInfo	1/1/N:9,1,2,3,4,5,10,11,6,7,8,12,13,14,15/E:(3,4)(5,6)/F:m/E:m/rA:28nCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6s7;s8;s7s11;d7;d8;s8s9;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;-.866,6.5104,0;-1.7321,8.0104,0;0,3.0104,0;-.866,5.5104,0;-.866,4.5104,0;.866,4.5104,0;0,7.0104,0;-1.7321,7.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.2321,8.0104,0;-1.2321,8.0104,0;-1.7321,8.5104,0;.5,3.0104,0;-.5,3.0104,0;-.366,5.5104,0;-1.366,5.5104,0;-1.299,4.2604,0;
Duplicates	ChEBI189786
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189786.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189786.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189786.sdf