CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101851 (1991)

Formula C₁₄H₂₀N₂O₃

MW 264.32

InChIKey LGHWNBFJUXVNJL-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.6093

PSA 67.43

MR 72.5724

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.04643

PM7_Total_Energy_ev -3248.89346

PM7_Electronic_Energy_ev -22134.11814

PM7_Dipole_Debye 3.33872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.522

PM7_LUMO_Energy_ev -0.333

PM7_COSMO_Area_square_ang 306.53

PM7_COSMO_Volue_cubic_ang 337.63

PM7_Electron_Affinity_ev 0.333

PM7_Ionization_Energy_ev 9.522

PM7_Energy_Gap_ev 9.189

PM7_Global_Hardness_ev 4.5945

PM7_Global_Softness_ev 0.2176515398846447

PM7_Chemical_Potential_ev -4.9275

PM7_Electronigativity_ev 4.9275

PM7_Back_Donation_Energy_ev -1.148625

PM7_Electrophilicity_ev 2.6423175808031343

OPENEYE_Name benzyl ~{N}-[2-(~{tert}-butylamino)-2-oxo-ethyl]carbamate

SMILES c1ccc(cc1)COC(=O)NCC(=O)NC(C)(C)C

Canonical_SMILES O=C(NC(C)(C)C)CNC(=O)OCc1ccccc1

InChI 1/C14H20N2O3/c1-14(2,3)16-12(17)9-15-13(18)19-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,15,18)(H,16,17)/f/h15-16H

InChI_3D 1S/C14H20N2O3/c1-14(2,3)16-12(17)9-15-13(18)19-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,15,18)(H,16,17)

AuxInfo 1/1/N:9,10,11,1,2,3,4,5,13,12,6,7,8,14,16,15,17,18,19/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s7;s9s10s11;s7s14;s8s13;d7;d8;s8s12;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.7321,3.0104,0;-.866,4.5104,0;-5.2321,2.1444,0;-4.2321,3.1444,0;-4.2321,1.1444,0;0,3.0104,0;-1.7321,3.0104,0;-4.2321,2.1444,0;-3.2321,2.1444,0;-1.7321,4.0104,0;-3.2321,3.8764,0;-.866,5.5104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2321,1.6444,0;-5.2321,2.6444,0;-5.7321,2.1444,0;-4.7321,3.1444,0;-3.7321,3.1444,0;-4.2321,3.6444,0;-3.7321,1.1444,0;-4.7321,1.1444,0;-4.2321,.6444,0;-.5,3.0104,0;.5,3.0104,0;-1.2321,3.0104,0;-1.7321,2.5104,0;-2.9821,1.7114,0;-2.1651,4.2604,0;

Duplicates CHEMBL101851

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101851.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101851.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101851.sdf

Formula	C₁₄H₂₀N₂O₃
MW	264.32
InChIKey	LGHWNBFJUXVNJL-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.6093
PSA	67.43
MR	72.5724
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.04643
PM7_Total_Energy_ev	-3248.89346
PM7_Electronic_Energy_ev	-22134.11814
PM7_Dipole_Debye	3.33872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.522
PM7_LUMO_Energy_ev	-0.333
PM7_COSMO_Area_square_ang	306.53
PM7_COSMO_Volue_cubic_ang	337.63
PM7_Electron_Affinity_ev	0.333
PM7_Ionization_Energy_ev	9.522
PM7_Energy_Gap_ev	9.189
PM7_Global_Hardness_ev	4.5945
PM7_Global_Softness_ev	0.2176515398846447
PM7_Chemical_Potential_ev	-4.9275
PM7_Electronigativity_ev	4.9275
PM7_Back_Donation_Energy_ev	-1.148625
PM7_Electrophilicity_ev	2.6423175808031343
OPENEYE_Name	benzyl ~{N}-[2-(~{tert}-butylamino)-2-oxo-ethyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NCC(=O)NC(C)(C)C
Canonical_SMILES	O=C(NC(C)(C)C)CNC(=O)OCc1ccccc1
InChI	1/C14H20N2O3/c1-14(2,3)16-12(17)9-15-13(18)19-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,15,18)(H,16,17)/f/h15-16H
InChI_3D	1S/C14H20N2O3/c1-14(2,3)16-12(17)9-15-13(18)19-10-11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3,(H,15,18)(H,16,17)
AuxInfo	1/1/N:9,10,11,1,2,3,4,5,13,12,6,7,8,14,16,15,17,18,19/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:39nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s6;s7;s9s10s11;s7s14;s8s13;d7;d8;s8s12;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.7321,3.0104,0;-.866,4.5104,0;-5.2321,2.1444,0;-4.2321,3.1444,0;-4.2321,1.1444,0;0,3.0104,0;-1.7321,3.0104,0;-4.2321,2.1444,0;-3.2321,2.1444,0;-1.7321,4.0104,0;-3.2321,3.8764,0;-.866,5.5104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.2321,1.6444,0;-5.2321,2.6444,0;-5.7321,2.1444,0;-4.7321,3.1444,0;-3.7321,3.1444,0;-4.2321,3.6444,0;-3.7321,1.1444,0;-4.7321,1.1444,0;-4.2321,.6444,0;-.5,3.0104,0;.5,3.0104,0;-1.2321,3.0104,0;-1.7321,2.5104,0;-2.9821,1.7114,0;-2.1651,4.2604,0;
Duplicates	CHEMBL101851
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101851.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101851.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101851.sdf