CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08421_p0 (8019)

Formula C₁₀H₂₀N₂O

MW 184.28

InChIKey BZRGONFHSWNSQA-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 1.7629

PSA 41.13

MR 57.8264

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.51743

PM7_Total_Energy_ev -2167.28935

PM7_Electronic_Energy_ev -14010.41374

PM7_Dipole_Debye 3.28493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.413

PM7_LUMO_Energy_ev 1.518

PM7_COSMO_Area_square_ang 234.23

PM7_COSMO_Volue_cubic_ang 252.82

PM7_Electron_Affinity_ev -1.518

PM7_Ionization_Energy_ev 9.413

PM7_Energy_Gap_ev 10.931

PM7_Global_Hardness_ev 5.4655

PM7_Global_Softness_ev 0.18296587686396487

PM7_Chemical_Potential_ev -3.9475

PM7_Electronigativity_ev 3.9475

PM7_Back_Donation_Energy_ev -1.366375

PM7_Electrophilicity_ev 1.4255563306193395

OPENEYE_Name (2~{S})-~{N}-~{tert}-butylpiperidine-2-carboxamide

SMILES C(=O)(C1CCCCN1)NC(C)(C)C

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

InChI 1/C10H20N2O/c1-10(2,3)12-9(13)8-6-4-5-7-11-8/h8,11H,4-7H2,1-3H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H20N2O/c1-10(2,3)12-9(13)8-6-4-5-7-11-8/h8,11H,4-7H2,1-3H3,(H,12,13)/t8-/m0/s1

AuxInfo 1/1/N:7,8,9,2,3,4,5,6,1,10,11,12,13/E:(1,2,3)/F:m/E:m/rA:33cCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;;;;s7s8s9;s5s6;s1s10;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;/rC:1.2132,2.441,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.8901,4.4875,0;1.6061,3.8949,0;3.4828,3.2034,0;2.5444,3.5492,0;0,2.0104,0;2.1987,2.6108,0;.5734,3.2096,0;.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;3.3593,4.3146,0;2.421,4.6603,0;3.063,4.9567,0;1.7789,4.364,0;1.4332,3.4257,0;1.1369,4.0677,0;3.6556,3.6726,0;3.9519,3.0306,0;3.3099,2.7343,0;0,2.5104,0;2.5186,2.2265,0;

Duplicates DB08421_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08421_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08421_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08421_p0.sdf

Formula	C₁₀H₂₀N₂O
MW	184.28
InChIKey	BZRGONFHSWNSQA-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	1.7629
PSA	41.13
MR	57.8264
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.51743
PM7_Total_Energy_ev	-2167.28935
PM7_Electronic_Energy_ev	-14010.41374
PM7_Dipole_Debye	3.28493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.413
PM7_LUMO_Energy_ev	1.518
PM7_COSMO_Area_square_ang	234.23
PM7_COSMO_Volue_cubic_ang	252.82
PM7_Electron_Affinity_ev	-1.518
PM7_Ionization_Energy_ev	9.413
PM7_Energy_Gap_ev	10.931
PM7_Global_Hardness_ev	5.4655
PM7_Global_Softness_ev	0.18296587686396487
PM7_Chemical_Potential_ev	-3.9475
PM7_Electronigativity_ev	3.9475
PM7_Back_Donation_Energy_ev	-1.366375
PM7_Electrophilicity_ev	1.4255563306193395
OPENEYE_Name	(2~{S})-~{N}-~{tert}-butylpiperidine-2-carboxamide
SMILES	C(=O)(C1CCCCN1)NC(C)(C)C
Canonical_SMILES	O=C([C@@H]1CCCCN1)NC(C)(C)C
InChI	1/C10H20N2O/c1-10(2,3)12-9(13)8-6-4-5-7-11-8/h8,11H,4-7H2,1-3H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H20N2O/c1-10(2,3)12-9(13)8-6-4-5-7-11-8/h8,11H,4-7H2,1-3H3,(H,12,13)/t8-/m0/s1
AuxInfo	1/1/N:7,8,9,2,3,4,5,6,1,10,11,12,13/E:(1,2,3)/F:m/E:m/rA:33cCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;;;;s7s8s9;s5s6;s1s10;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;/rC:1.2132,2.441,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.8901,4.4875,0;1.6061,3.8949,0;3.4828,3.2034,0;2.5444,3.5492,0;0,2.0104,0;2.1987,2.6108,0;.5734,3.2096,0;.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;3.3593,4.3146,0;2.421,4.6603,0;3.063,4.9567,0;1.7789,4.364,0;1.4332,3.4257,0;1.1369,4.0677,0;3.6556,3.6726,0;3.9519,3.0306,0;3.3099,2.7343,0;0,2.5104,0;2.5186,2.2265,0;
Duplicates	DB08421_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08421_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08421_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08421_p0.sdf