CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179249 (95262)

Formula C₁₁H₁₅NO₂

MW 193.25

InChIKey ILCLJQFCMRCPNM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 2.6628

PSA 52.32

MR 56.5469

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.65694

PM7_Total_Energy_ev -2331.00116

PM7_Electronic_Energy_ev -13776.92071

PM7_Dipole_Debye 0.63809

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.625

PM7_LUMO_Energy_ev -0.343

PM7_COSMO_Area_square_ang 238.55

PM7_COSMO_Volue_cubic_ang 247.41

PM7_Electron_Affinity_ev 0.343

PM7_Ionization_Energy_ev 8.625

PM7_Energy_Gap_ev 8.282

PM7_Global_Hardness_ev 4.141

PM7_Global_Softness_ev 0.24148756339048538

PM7_Chemical_Potential_ev -4.484

PM7_Electronigativity_ev 4.484

PM7_Back_Donation_Energy_ev -1.03525

PM7_Electrophilicity_ev 2.4277053851726635

OPENEYE_Name isobutyl 2-aminobenzoate

SMILES c1ccc(c(c1)C(=O)OCC(C)C)N

Canonical_SMILES CC(COC(=O)c1ccccc1N)C

InChI 1/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3

InChI_3D 1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3

AuxInfo 1/0/N:8,9,1,2,3,4,10,11,5,6,7,12,13,14/E:(1,2)/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s8s9s10;s6;d7;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;4.832,1.625,0;5.202,2.9899,0;3.467,1.995,0;4.3345,2.4925,0;0,3.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.3982,1.3763,0;5.2657,1.8737,0;5.0807,1.1912,0;5.4508,2.5562,0;4.9533,3.4237,0;5.6358,3.2386,0;3.2183,2.4288,0;3.7158,1.5613,0;4.0858,2.9262,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI179249

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179249.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179249.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179249.sdf

Formula	C₁₁H₁₅NO₂
MW	193.25
InChIKey	ILCLJQFCMRCPNM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	2.6628
PSA	52.32
MR	56.5469
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.65694
PM7_Total_Energy_ev	-2331.00116
PM7_Electronic_Energy_ev	-13776.92071
PM7_Dipole_Debye	0.63809
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.625
PM7_LUMO_Energy_ev	-0.343
PM7_COSMO_Area_square_ang	238.55
PM7_COSMO_Volue_cubic_ang	247.41
PM7_Electron_Affinity_ev	0.343
PM7_Ionization_Energy_ev	8.625
PM7_Energy_Gap_ev	8.282
PM7_Global_Hardness_ev	4.141
PM7_Global_Softness_ev	0.24148756339048538
PM7_Chemical_Potential_ev	-4.484
PM7_Electronigativity_ev	4.484
PM7_Back_Donation_Energy_ev	-1.03525
PM7_Electrophilicity_ev	2.4277053851726635
OPENEYE_Name	isobutyl 2-aminobenzoate
SMILES	c1ccc(c(c1)C(=O)OCC(C)C)N
Canonical_SMILES	CC(COC(=O)c1ccccc1N)C
InChI	1/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3
InChI_3D	1S/C11H15NO2/c1-8(2)7-14-11(13)9-5-3-4-6-10(9)12/h3-6,8H,7,12H2,1-2H3
AuxInfo	1/0/N:8,9,1,2,3,4,10,11,5,6,7,12,13,14/E:(1,2)/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;;s8s9s10;s6;d7;s7s10;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;4.832,1.625,0;5.202,2.9899,0;3.467,1.995,0;4.3345,2.4925,0;0,3.0104,0;1.7379,3.0001,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;4.3982,1.3763,0;5.2657,1.8737,0;5.0807,1.1912,0;5.4508,2.5562,0;4.9533,3.4237,0;5.6358,3.2386,0;3.2183,2.4288,0;3.7158,1.5613,0;4.0858,2.9262,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI179249
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179249.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179249.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179249.sdf