CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183844 (98607)

Formula C₁₂H₁₅NO₄

MW 237.25

InChIKey GOVWOKSKFSBNGD-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 1.9033

PSA 64.63

MR 63.3332

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.13681

PM7_Total_Energy_ev -3044.17843

PM7_Electronic_Energy_ev -18733.9021

PM7_Dipole_Debye 4.37353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.102

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 273.31

PM7_COSMO_Volue_cubic_ang 283.33

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 9.102

PM7_Energy_Gap_ev 8.726

PM7_Global_Hardness_ev 4.363

PM7_Global_Softness_ev 0.22920009168003666

PM7_Chemical_Potential_ev -4.739

PM7_Electronigativity_ev 4.739

PM7_Back_Donation_Energy_ev -1.09075

PM7_Electrophilicity_ev 2.5737016960806782

OPENEYE_Name methyl 4-acetamido-2-ethoxy-benzoate

SMILES c1cc(cc(c1C(=O)OC)OCC)NC(=O)C

Canonical_SMILES CCOc1cc(ccc1C(=O)OC)NC(=O)C

InChI 1/C12H15NO4/c1-4-17-11-7-9(13-8(2)14)5-6-10(11)12(15)16-3/h5-7H,4H2,1-3H3,(H,13,14)/f/h13H

InChI_3D 1S/C12H15NO4/c1-4-17-11-7-9(13-8(2)14)5-6-10(11)12(15)16-3/h5-7H,4H2,1-3H3,(H,13,14)

AuxInfo 1/1/N:10,9,11,12,2,1,3,8,5,4,6,7,13,15,14,17,16/F:m/rA:32nCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;s8;;;s10;s5s8;d7;d8;s6s12;s7s11;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;2.3803,-1.3797,0;3.2456,-1.881,0;1.7321,4.0104,0;-3.467,1.995,0;.866,3.5104,0;2.3818,-.3797,0;-1.7379,3.0001,0;1.5136,-1.8784,0;0,3.0104,0;-2.5995,1.4976,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;3.4963,-1.4483,0;2.995,-2.3136,0;3.6783,-2.1316,0;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;-3.2183,2.4288,0;-3.9008,2.2438,0;-3.7158,1.5613,0;.616,3.9434,0;1.116,3.0774,0;2.8151,-.1303,0;

Duplicates ChEBI183844

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183844.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183844.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183844.sdf

Formula	C₁₂H₁₅NO₄
MW	237.25
InChIKey	GOVWOKSKFSBNGD-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	1.9033
PSA	64.63
MR	63.3332
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.13681
PM7_Total_Energy_ev	-3044.17843
PM7_Electronic_Energy_ev	-18733.9021
PM7_Dipole_Debye	4.37353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.102
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	273.31
PM7_COSMO_Volue_cubic_ang	283.33
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	9.102
PM7_Energy_Gap_ev	8.726
PM7_Global_Hardness_ev	4.363
PM7_Global_Softness_ev	0.22920009168003666
PM7_Chemical_Potential_ev	-4.739
PM7_Electronigativity_ev	4.739
PM7_Back_Donation_Energy_ev	-1.09075
PM7_Electrophilicity_ev	2.5737016960806782
OPENEYE_Name	methyl 4-acetamido-2-ethoxy-benzoate
SMILES	c1cc(cc(c1C(=O)OC)OCC)NC(=O)C
Canonical_SMILES	CCOc1cc(ccc1C(=O)OC)NC(=O)C
InChI	1/C12H15NO4/c1-4-17-11-7-9(13-8(2)14)5-6-10(11)12(15)16-3/h5-7H,4H2,1-3H3,(H,13,14)/f/h13H
InChI_3D	1S/C12H15NO4/c1-4-17-11-7-9(13-8(2)14)5-6-10(11)12(15)16-3/h5-7H,4H2,1-3H3,(H,13,14)
AuxInfo	1/1/N:10,9,11,12,2,1,3,8,5,4,6,7,13,15,14,17,16/F:m/rA:32nCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;s8;;;s10;s5s8;d7;d8;s6s12;s7s11;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;2.3803,-1.3797,0;3.2456,-1.881,0;1.7321,4.0104,0;-3.467,1.995,0;.866,3.5104,0;2.3818,-.3797,0;-1.7379,3.0001,0;1.5136,-1.8784,0;0,3.0104,0;-2.5995,1.4976,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;3.4963,-1.4483,0;2.995,-2.3136,0;3.6783,-2.1316,0;1.9821,3.5774,0;1.4821,4.4434,0;2.1651,4.2604,0;-3.2183,2.4288,0;-3.9008,2.2438,0;-3.7158,1.5613,0;.616,3.9434,0;1.116,3.0774,0;2.8151,-.1303,0;
Duplicates	ChEBI183844
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183844.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183844.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183844.sdf