CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191147_p0 (105008)

Formula C₁₄H₂₁NO₂

MW 235.33

InChIKey PTFWBRJIWLYMTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.1

logP 2.7548

PSA 38.33

MR 69.1437

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.84557

PM7_Total_Energy_ev -2780.01875

PM7_Electronic_Energy_ev -19045.16995

PM7_Dipole_Debye 1.91887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.334

PM7_LUMO_Energy_ev 0.232

PM7_COSMO_Area_square_ang 290.03

PM7_COSMO_Volue_cubic_ang 320.86

PM7_Electron_Affinity_ev -0.232

PM7_Ionization_Energy_ev 9.334

PM7_Energy_Gap_ev 9.566

PM7_Global_Hardness_ev 4.783

PM7_Global_Softness_ev 0.20907380305247752

PM7_Chemical_Potential_ev -4.551

PM7_Electronigativity_ev 4.551

PM7_Back_Donation_Energy_ev -1.19575

PM7_Electrophilicity_ev 2.165126594187748

OPENEYE_Name methyl (2~{S},3~{S})-2-(benzylamino)-3-methyl-pentanoate

SMILES c1ccc(cc1)CNC(C(=O)OC)C(C)CC

Canonical_SMILES CC[C@@H]([C@@H](C(=O)OC)NCc1ccccc1)C

InChI 1/C14H21NO2/c1-4-11(2)13(14(16)17-3)15-10-12-8-6-5-7-9-12/h5-9,11,13,15H,4,10H2,1-3H3

InChI_3D 1S/C14H21NO2/c1-4-11(2)13(14(16)17-3)15-10-12-8-6-5-7-9-12/h5-9,11,13,15H,4,10H2,1-3H3/t11-,13-/m0/s1

AuxInfo 1/0/N:8,9,10,12,1,2,3,4,5,11,14,6,13,7,15,16,17/E:(6,7)(8,9)/rA:38cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s8;s7;s9s12s13;s11s13;d7;s7s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.366,3.6444,0;-.634,7.1085,0;1.232,5.8764,0;2.866,4.5104,0;0,3.0104,0;-.134,6.2425,0;.866,4.5104,0;.366,5.3764,0;0,4.0104,0;.866,2.7783,0;2.366,3.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.067,6.8585,0;-.201,7.3585,0;-.884,7.5415,0;.982,6.3094,0;1.482,5.4434,0;1.6651,6.1264,0;3.299,4.2604,0;2.433,4.7604,0;3.116,4.9434,0;.5,3.0104,0;-.5,3.0104,0;-.567,5.9925,0;.299,6.4925,0;1.299,4.7604,0;-.067,5.1264,0;-.433,4.2604,0;

Duplicates ChEBI191147_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191147_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191147_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191147_p0.sdf

Formula	C₁₄H₂₁NO₂
MW	235.33
InChIKey	PTFWBRJIWLYMTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.1
logP	2.7548
PSA	38.33
MR	69.1437
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.84557
PM7_Total_Energy_ev	-2780.01875
PM7_Electronic_Energy_ev	-19045.16995
PM7_Dipole_Debye	1.91887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.334
PM7_LUMO_Energy_ev	0.232
PM7_COSMO_Area_square_ang	290.03
PM7_COSMO_Volue_cubic_ang	320.86
PM7_Electron_Affinity_ev	-0.232
PM7_Ionization_Energy_ev	9.334
PM7_Energy_Gap_ev	9.566
PM7_Global_Hardness_ev	4.783
PM7_Global_Softness_ev	0.20907380305247752
PM7_Chemical_Potential_ev	-4.551
PM7_Electronigativity_ev	4.551
PM7_Back_Donation_Energy_ev	-1.19575
PM7_Electrophilicity_ev	2.165126594187748
OPENEYE_Name	methyl (2~{S},3~{S})-2-(benzylamino)-3-methyl-pentanoate
SMILES	c1ccc(cc1)CNC(C(=O)OC)C(C)CC
Canonical_SMILES	CC[C@@H]([C@@H](C(=O)OC)NCc1ccccc1)C
InChI	1/C14H21NO2/c1-4-11(2)13(14(16)17-3)15-10-12-8-6-5-7-9-12/h5-9,11,13,15H,4,10H2,1-3H3
InChI_3D	1S/C14H21NO2/c1-4-11(2)13(14(16)17-3)15-10-12-8-6-5-7-9-12/h5-9,11,13,15H,4,10H2,1-3H3/t11-,13-/m0/s1
AuxInfo	1/0/N:8,9,10,12,1,2,3,4,5,11,14,6,13,7,15,16,17/E:(6,7)(8,9)/rA:38cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s6;s8;s7;s9s12s13;s11s13;d7;s7s10;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.366,3.6444,0;-.634,7.1085,0;1.232,5.8764,0;2.866,4.5104,0;0,3.0104,0;-.134,6.2425,0;.866,4.5104,0;.366,5.3764,0;0,4.0104,0;.866,2.7783,0;2.366,3.6444,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.067,6.8585,0;-.201,7.3585,0;-.884,7.5415,0;.982,6.3094,0;1.482,5.4434,0;1.6651,6.1264,0;3.299,4.2604,0;2.433,4.7604,0;3.116,4.9434,0;.5,3.0104,0;-.5,3.0104,0;-.567,5.9925,0;.299,6.4925,0;1.299,4.7604,0;-.067,5.1264,0;-.433,4.2604,0;
Duplicates	ChEBI191147_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191147_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191147_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191147_p0.sdf