CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183423 (98236)

Formula C₁₄H₁₉NO₄

MW 265.31

InChIKey ZRIKZVLHMGYCIR-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 1.7559

PSA 66.84

MR 72.8658

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.10745

PM7_Total_Energy_ev -3343.58996

PM7_Electronic_Energy_ev -23845.54603

PM7_Dipole_Debye 5.00178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev -0.26

PM7_COSMO_Area_square_ang 282.46

PM7_COSMO_Volue_cubic_ang 329.45

PM7_Electron_Affinity_ev 0.26

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 9.169

PM7_Global_Hardness_ev 4.5845

PM7_Global_Softness_ev 0.2181262951248773

PM7_Chemical_Potential_ev -4.8445

PM7_Electronigativity_ev 4.8445

PM7_Back_Donation_Energy_ev -1.146125

PM7_Electrophilicity_ev 2.559622668775221

OPENEYE_Name (2~{S})-2-(~{N}-(2-methoxyacetyl)-2,6-dimethyl-anilino)propanoic acid

SMILES c1cc(c(c(c1)C)N(C(=O)COC)C(C(=O)O)C)C

Canonical_SMILES COCC(=O)N(c1c(C)cccc1C)[C@H](C(=O)O)C

InChI 1/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/f/h17H

InChI_3D 1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1

AuxInfo 1/1/N:9,10,11,12,1,2,3,13,4,5,14,7,6,8,15,16,17,18,19/E:(1,2)(6,7)(9,10)(17,18)/F:9,10,11,12,1,2,3,13,4,5,14,7,6,8,15,16,18,17,19/E:(1,2)(6,7)(9,10)/rA:38cCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s4;s5;;;s7;s8s11;s6s7s14;d7;d8;s8;s12s13;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-1.7321,4.7604,0;-1.735,2.0001,0;2.3856,2.3732,0;-.366,5.1264,0;.866,7.2604,0;.866,5.2604,0;-.866,4.2604,0;0,3.7604,0;1.7321,3.7604,0;-1.7321,5.7604,0;-2.5981,4.2604,0;.866,6.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.067,4.8764,0;-.799,5.3764,0;-.116,5.5594,0;1.366,7.2604,0;.366,7.2604,0;.866,7.7604,0;1.366,5.2604,0;.366,5.2604,0;-1.116,3.8274,0;-3.0311,4.5104,0;

Duplicates ChEBI183423

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183423.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183423.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183423.sdf

Formula	C₁₄H₁₉NO₄
MW	265.31
InChIKey	ZRIKZVLHMGYCIR-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	1.7559
PSA	66.84
MR	72.8658
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.10745
PM7_Total_Energy_ev	-3343.58996
PM7_Electronic_Energy_ev	-23845.54603
PM7_Dipole_Debye	5.00178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	-0.26
PM7_COSMO_Area_square_ang	282.46
PM7_COSMO_Volue_cubic_ang	329.45
PM7_Electron_Affinity_ev	0.26
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	9.169
PM7_Global_Hardness_ev	4.5845
PM7_Global_Softness_ev	0.2181262951248773
PM7_Chemical_Potential_ev	-4.8445
PM7_Electronigativity_ev	4.8445
PM7_Back_Donation_Energy_ev	-1.146125
PM7_Electrophilicity_ev	2.559622668775221
OPENEYE_Name	(2~{S})-2-(~{N}-(2-methoxyacetyl)-2,6-dimethyl-anilino)propanoic acid
SMILES	c1cc(c(c(c1)C)N(C(=O)COC)C(C(=O)O)C)C
Canonical_SMILES	COCC(=O)N(c1c(C)cccc1C)[C@H](C(=O)O)C
InChI	1/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/f/h17H
InChI_3D	1S/C14H19NO4/c1-9-6-5-7-10(2)13(9)15(11(3)14(17)18)12(16)8-19-4/h5-7,11H,8H2,1-4H3,(H,17,18)/t11-/m0/s1
AuxInfo	1/1/N:9,10,11,12,1,2,3,13,4,5,14,7,6,8,15,16,17,18,19/E:(1,2)(6,7)(9,10)(17,18)/F:9,10,11,12,1,2,3,13,4,5,14,7,6,8,15,16,18,17,19/E:(1,2)(6,7)(9,10)/rA:38cCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s4;s5;;;s7;s8s11;s6s7s14;d7;d8;s8;s12s13;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;.866,4.2604,0;-1.7321,4.7604,0;-1.735,2.0001,0;2.3856,2.3732,0;-.366,5.1264,0;.866,7.2604,0;.866,5.2604,0;-.866,4.2604,0;0,3.7604,0;1.7321,3.7604,0;-1.7321,5.7604,0;-2.5981,4.2604,0;.866,6.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.067,4.8764,0;-.799,5.3764,0;-.116,5.5594,0;1.366,7.2604,0;.366,7.2604,0;.866,7.7604,0;1.366,5.2604,0;.366,5.2604,0;-1.116,3.8274,0;-3.0311,4.5104,0;
Duplicates	ChEBI183423
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183423.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183423.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183423.sdf