CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06701_p0 (6021)

Formula C₁₄H₁₉NO₂

MW 233.31

InChIKey DUGOZIWVEXMGBE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

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 2.82

logP 2.4141

PSA 38.33

MR 70.9447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.75878

PM7_Total_Energy_ev -2752.83812

PM7_Electronic_Energy_ev -19112.48078

PM7_Dipole_Debye 3.34114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -0.005

PM7_COSMO_Area_square_ang 268.72

PM7_COSMO_Volue_cubic_ang 302.61

PM7_Electron_Affinity_ev 0.005

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 9.042

PM7_Global_Hardness_ev 4.521

PM7_Global_Softness_ev 0.22119000221190002

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -1.13025

PM7_Electrophilicity_ev 2.2655027648750274

OPENEYE_Name methyl (2~{R})-2-phenyl-2-[(2~{R})-2-piperidyl]acetate

SMILES c1ccc(cc1)C(C(=O)OC)C2CCCCN2

Canonical_SMILES COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1

InChI 1/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3

InChI_3D 1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1

AuxInfo 1/0/N:13,1,2,3,8,9,4,5,10,11,6,12,14,7,15,16,17/E:(3,4)(7,8)/rA:36cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;;s6s7s12;s11s12;d7;s7s13;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;/rC:2.5132,5.9696,0;3.1553,5.2028,0;1.5272,5.8027,0;2.8077,4.2596,0;1.1797,4.8594,0;1.8182,4.0831,0;2.1516,2.0953,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.8585,2.3894,0;1.2132,2.441,0;0,2.0104,0;2.3213,1.1098,0;2.9201,2.7351,0;2.6861,6.4387,0;3.6479,5.2884,0;1.2079,6.1874,0;3.1288,3.8763,0;.6867,4.776,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.6856,1.9202,0;4.0313,2.8586,0;4.3276,2.2165,0;.744,2.6139,0;0,2.5104,0;

Duplicates DB06701_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06701_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06701_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06701_p0.sdf

Formula	C₁₄H₁₉NO₂
MW	233.31
InChIKey	DUGOZIWVEXMGBE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
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	2.82
logP	2.4141
PSA	38.33
MR	70.9447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.75878
PM7_Total_Energy_ev	-2752.83812
PM7_Electronic_Energy_ev	-19112.48078
PM7_Dipole_Debye	3.34114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-0.005
PM7_COSMO_Area_square_ang	268.72
PM7_COSMO_Volue_cubic_ang	302.61
PM7_Electron_Affinity_ev	0.005
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	9.042
PM7_Global_Hardness_ev	4.521
PM7_Global_Softness_ev	0.22119000221190002
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-1.13025
PM7_Electrophilicity_ev	2.2655027648750274
OPENEYE_Name	methyl (2~{R})-2-phenyl-2-[(2~{R})-2-piperidyl]acetate
SMILES	c1ccc(cc1)C(C(=O)OC)C2CCCCN2
Canonical_SMILES	COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1
InChI	1/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3
InChI_3D	1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3/t12-,13-/m1/s1
AuxInfo	1/0/N:13,1,2,3,8,9,4,5,10,11,6,12,14,7,15,16,17/E:(3,4)(7,8)/rA:36cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;;s6s7s12;s11s12;d7;s7s13;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s15;/rC:2.5132,5.9696,0;3.1553,5.2028,0;1.5272,5.8027,0;2.8077,4.2596,0;1.1797,4.8594,0;1.8182,4.0831,0;2.1516,2.0953,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.8585,2.3894,0;1.2132,2.441,0;0,2.0104,0;2.3213,1.1098,0;2.9201,2.7351,0;2.6861,6.4387,0;3.6479,5.2884,0;1.2079,6.1874,0;3.1288,3.8763,0;.6867,4.776,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.6856,1.9202,0;4.0313,2.8586,0;4.3276,2.2165,0;.744,2.6139,0;0,2.5104,0;
Duplicates	DB06701_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06701_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06701_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06701_p0.sdf