CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191164 (105027)

Formula C₁₂H₁₄N₂O₃

MW 234.25

InChIKey LXSYCOKNUBLDNJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP 0.7119

PSA 59.5

MR 64.227

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.5622

PM7_Total_Energy_ev -2921.10055

PM7_Electronic_Energy_ev -19132.08024

PM7_Dipole_Debye 6.79851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.575

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 246.54

PM7_COSMO_Volue_cubic_ang 282.07

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 9.575

PM7_Energy_Gap_ev 9.018

PM7_Global_Hardness_ev 4.509

PM7_Global_Softness_ev 0.22177866489243736

PM7_Chemical_Potential_ev -5.066

PM7_Electronigativity_ev 5.066

PM7_Back_Donation_Energy_ev -1.12725

PM7_Electrophilicity_ev 2.845903304502107

OPENEYE_Name methyl (2~{R},3~{S})-1-methyl-5-oxo-2-(3-pyridyl)pyrrolidine-3-carboxylate

SMILES c1cc(cnc1)C2C(CC(=O)N2C)C(=O)OC

Canonical_SMILES COC(=O)[C@H]1CC(=O)N([C@H]1c1cccnc1)C

InChI 1/C12H14N2O3/c1-14-10(15)6-9(12(16)17-2)11(14)8-4-3-5-13-7-8/h3-5,7,9,11H,6H2,1-2H3

InChI_3D 1S/C12H14N2O3/c1-14-10(15)6-9(12(16)17-2)11(14)8-4-3-5-13-7-8/h3-5,7,9,11H,6H2,1-2H3/t9-,11-/m0/s1

AuxInfo 1/0/N:11,12,1,2,3,8,4,5,10,6,9,7,13,14,15,16,17/rA:31cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;s6;s5;s7s8s9;;;d3s4;s6s9s11;d6;d7;s7s12;s1;s2;s3;s4;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.3297,-1.6932,0;.4891,-2.3574,0;2.3785,-2.0016,0;2.3818,-.3797,0;1.7924,-1.1895,0;4.7569,.3291,0;-1.2059,-2.7135,0;0,2.0104,0;3.3363,-.6928,0;4.1366,-2.2839,0;.6947,-3.336,0;-.4612,-2.0461,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9449,-2.2506,0;2.5812,-2.4587,0;2.5861,.0766,0;1.4214,-.8544,0;5.0489,-.0768,0;5.1628,.6211,0;4.465,.735,0;-1.5396,-2.3411,0;-.8722,-3.0858,0;-1.5783,-3.0472,0;

Duplicates ChEBI191164

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191164.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191164.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191164.sdf

Formula	C₁₂H₁₄N₂O₃
MW	234.25
InChIKey	LXSYCOKNUBLDNJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	0.7119
PSA	59.5
MR	64.227
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.5622
PM7_Total_Energy_ev	-2921.10055
PM7_Electronic_Energy_ev	-19132.08024
PM7_Dipole_Debye	6.79851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.575
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	246.54
PM7_COSMO_Volue_cubic_ang	282.07
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	9.575
PM7_Energy_Gap_ev	9.018
PM7_Global_Hardness_ev	4.509
PM7_Global_Softness_ev	0.22177866489243736
PM7_Chemical_Potential_ev	-5.066
PM7_Electronigativity_ev	5.066
PM7_Back_Donation_Energy_ev	-1.12725
PM7_Electrophilicity_ev	2.845903304502107
OPENEYE_Name	methyl (2~{R},3~{S})-1-methyl-5-oxo-2-(3-pyridyl)pyrrolidine-3-carboxylate
SMILES	c1cc(cnc1)C2C(CC(=O)N2C)C(=O)OC
Canonical_SMILES	COC(=O)[C@H]1CC(=O)N([C@H]1c1cccnc1)C
InChI	1/C12H14N2O3/c1-14-10(15)6-9(12(16)17-2)11(14)8-4-3-5-13-7-8/h3-5,7,9,11H,6H2,1-2H3
InChI_3D	1S/C12H14N2O3/c1-14-10(15)6-9(12(16)17-2)11(14)8-4-3-5-13-7-8/h3-5,7,9,11H,6H2,1-2H3/t9-,11-/m0/s1
AuxInfo	1/0/N:11,12,1,2,3,8,4,5,10,6,9,7,13,14,15,16,17/rA:31cCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;;;s6;s5;s7s8s9;;;d3s4;s6s9s11;d6;d7;s7s12;s1;s2;s3;s4;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;3.3297,-1.6932,0;.4891,-2.3574,0;2.3785,-2.0016,0;2.3818,-.3797,0;1.7924,-1.1895,0;4.7569,.3291,0;-1.2059,-2.7135,0;0,2.0104,0;3.3363,-.6928,0;4.1366,-2.2839,0;.6947,-3.336,0;-.4612,-2.0461,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9449,-2.2506,0;2.5812,-2.4587,0;2.5861,.0766,0;1.4214,-.8544,0;5.0489,-.0768,0;5.1628,.6211,0;4.465,.735,0;-1.5396,-2.3411,0;-.8722,-3.0858,0;-1.5783,-3.0472,0;
Duplicates	ChEBI191164
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191164.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191164.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191164.sdf