CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195132 (108328)

Formula C₁₁H₁₅NO₂

MW 193.25

InChIKey YGIRNXMYJLWFLH-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 3

Unbranched_Chain 1

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 2.26

logP 2.8053

PSA 52.32

MR 56.5849

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.63497

PM7_Total_Energy_ev -2331.09627

PM7_Electronic_Energy_ev -13913.18773

PM7_Dipole_Debye 1.63581

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.499

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 235.97

PM7_COSMO_Volue_cubic_ang 249.63

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 8.499

PM7_Energy_Gap_ev 8.155

PM7_Global_Hardness_ev 4.0775

PM7_Global_Softness_ev 0.24524831391784183

PM7_Chemical_Potential_ev -4.4215

PM7_Electronigativity_ev 4.4215

PM7_Back_Donation_Energy_ev -1.019375

PM7_Electrophilicity_ev 2.3972608522378906

OPENEYE_Name ~{tert}-butyl 3-aminobenzoate

SMILES c1cc(cc(c1)N)C(=O)OC(C)(C)C

Canonical_SMILES Nc1cccc(c1)C(=O)OC(C)(C)C

InChI 1/C11H15NO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,12H2,1-3H3

InChI_3D 1S/C11H15NO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,12H2,1-3H3

AuxInfo 1/0/N:8,9,10,1,2,3,4,5,6,7,11,12,13,14/E:(1,2,3)/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;s8s9s10;s6;d7;s7s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3818,-.3797,0;4.9791,-.8835,0;3.6126,-1.2475,0;4.6151,.4831,0;4.1138,-.3822,0;0,3.0104,0;2.3803,-1.3797,0;3.2485,.119,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;4.0452,-1.4981,0;3.1799,-.9969,0;3.3619,-1.6802,0;4.1824,.7337,0;5.0477,.2325,0;4.8657,.9157,0;-.433,3.2604,0;.433,3.2604,0;

Duplicates ChEBI195132

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195132.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195132.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195132.sdf

Formula	C₁₁H₁₅NO₂
MW	193.25
InChIKey	YGIRNXMYJLWFLH-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	3
Unbranched_Chain	1
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	2.26
logP	2.8053
PSA	52.32
MR	56.5849
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.63497
PM7_Total_Energy_ev	-2331.09627
PM7_Electronic_Energy_ev	-13913.18773
PM7_Dipole_Debye	1.63581
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.499
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	235.97
PM7_COSMO_Volue_cubic_ang	249.63
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	8.499
PM7_Energy_Gap_ev	8.155
PM7_Global_Hardness_ev	4.0775
PM7_Global_Softness_ev	0.24524831391784183
PM7_Chemical_Potential_ev	-4.4215
PM7_Electronigativity_ev	4.4215
PM7_Back_Donation_Energy_ev	-1.019375
PM7_Electrophilicity_ev	2.3972608522378906
OPENEYE_Name	~{tert}-butyl 3-aminobenzoate
SMILES	c1cc(cc(c1)N)C(=O)OC(C)(C)C
Canonical_SMILES	Nc1cccc(c1)C(=O)OC(C)(C)C
InChI	1/C11H15NO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,12H2,1-3H3
InChI_3D	1S/C11H15NO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,12H2,1-3H3
AuxInfo	1/0/N:8,9,10,1,2,3,4,5,6,7,11,12,13,14/E:(1,2,3)/rA:29nCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;s8s9s10;s6;d7;s7s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.3818,-.3797,0;4.9791,-.8835,0;3.6126,-1.2475,0;4.6151,.4831,0;4.1138,-.3822,0;0,3.0104,0;2.3803,-1.3797,0;3.2485,.119,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.2298,-.4508,0;4.7285,-1.3161,0;5.4118,-1.1341,0;4.0452,-1.4981,0;3.1799,-.9969,0;3.3619,-1.6802,0;4.1824,.7337,0;5.0477,.2325,0;4.8657,.9157,0;-.433,3.2604,0;.433,3.2604,0;
Duplicates	ChEBI195132
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195132.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195132.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195132.sdf