CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06701_p7 (6022)

Formula C₁₄H₂₀NO₂

MW 234.32

InChIKey DUGOZIWVEXMGBE-JRXSIRPCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

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 2.48

logP 2.6283

PSA 42.91

MR 71.9074

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.007

PM7_Total_Energy_ev -2760.40326

PM7_Electronic_Energy_ev -19478.76729

PM7_Dipole_Debye 7.13683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.708

PM7_LUMO_Energy_ev -3.326

PM7_COSMO_Area_square_ang 270.04

PM7_COSMO_Volue_cubic_ang 303.46

PM7_Electron_Affinity_ev 3.326

PM7_Ionization_Energy_ev 12.708

PM7_Energy_Gap_ev 9.382

PM7_Global_Hardness_ev 4.691

PM7_Global_Softness_ev 0.2131741632914091

PM7_Chemical_Potential_ev -8.017

PM7_Electronigativity_ev 8.017

PM7_Back_Donation_Energy_ev -1.17275

PM7_Electrophilicity_ev 6.850595715199318

OPENEYE_Name methyl (2~{R})-2-phenyl-2-[(2~{R})-piperidin-1-ium-2-yl]acetate

SMILES c1ccc(cc1)C(C(=O)OC)C2CCCC[NH2+]2

Canonical_SMILES COC(=O)[C@H](c1ccccc1)[C@H]1CCCC[NH2+]1

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/p+1/fC14H20NO2/h15H/q+1

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/p+1/t12-,13-/m1/s1

AuxInfo 1/1/N:13,1,2,3,8,9,4,5,10,11,6,12,14,7,15,16,17/E:(3,4)(7,8)/F:m/E:m/rA:37cCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:2.7725,6.6733,0;3.4145,5.9066,0;1.7865,6.5064,0;3.067,4.9634,0;1.439,5.5632,0;2.0775,4.7869,0;2.4108,2.7991,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1177,3.0931,0;1.4725,3.1448,0;0,2.0104,0;2.5806,1.8136,0;3.1794,3.4389,0;2.9454,7.1425,0;3.9072,5.9922,0;1.4672,6.8912,0;3.388,4.58,0;.946,5.4798,0;.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;3.9449,2.624,0;4.2906,3.5623,0;4.5869,2.9203,0;1.0033,3.3177,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates DB06701_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06701_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06701_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06701_p7.sdf

Formula	C₁₄H₂₀NO₂
MW	234.32
InChIKey	DUGOZIWVEXMGBE-JRXSIRPCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
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	2.48
logP	2.6283
PSA	42.91
MR	71.9074
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.007
PM7_Total_Energy_ev	-2760.40326
PM7_Electronic_Energy_ev	-19478.76729
PM7_Dipole_Debye	7.13683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.708
PM7_LUMO_Energy_ev	-3.326
PM7_COSMO_Area_square_ang	270.04
PM7_COSMO_Volue_cubic_ang	303.46
PM7_Electron_Affinity_ev	3.326
PM7_Ionization_Energy_ev	12.708
PM7_Energy_Gap_ev	9.382
PM7_Global_Hardness_ev	4.691
PM7_Global_Softness_ev	0.2131741632914091
PM7_Chemical_Potential_ev	-8.017
PM7_Electronigativity_ev	8.017
PM7_Back_Donation_Energy_ev	-1.17275
PM7_Electrophilicity_ev	6.850595715199318
OPENEYE_Name	methyl (2~{R})-2-phenyl-2-[(2~{R})-piperidin-1-ium-2-yl]acetate
SMILES	c1ccc(cc1)C(C(=O)OC)C2CCCC[NH2+]2
Canonical_SMILES	COC(=O)[C@H](c1ccccc1)[C@H]1CCCC[NH2+]1
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/p+1/fC14H20NO2/h15H/q+1
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/p+1/t12-,13-/m1/s1
AuxInfo	1/1/N:13,1,2,3,8,9,4,5,10,11,6,12,14,7,15,16,17/E:(3,4)(7,8)/F:m/E:m/rA:37cCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHH/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;s15;/rC:2.7725,6.6733,0;3.4145,5.9066,0;1.7865,6.5064,0;3.067,4.9634,0;1.439,5.5632,0;2.0775,4.7869,0;2.4108,2.7991,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;4.1177,3.0931,0;1.4725,3.1448,0;0,2.0104,0;2.5806,1.8136,0;3.1794,3.4389,0;2.9454,7.1425,0;3.9072,5.9922,0;1.4672,6.8912,0;3.388,4.58,0;.946,5.4798,0;.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;3.9449,2.624,0;4.2906,3.5623,0;4.5869,2.9203,0;1.0033,3.3177,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	DB06701_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06701_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06701_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06701_p7.sdf