CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16163 (12875)

Formula C₁₀H₁₆N₂O₂

MW 196.25

InChIKey GOWRRBABHQUJMX-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.05

logP 0.5442

PSA 49.41

MR 59.8837

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.36468

PM7_Total_Energy_ev -2408.19829

PM7_Electronic_Energy_ev -14908.99356

PM7_Dipole_Debye 7.98163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev 0.991

PM7_COSMO_Area_square_ang 222.24

PM7_COSMO_Volue_cubic_ang 242.57

PM7_Electron_Affinity_ev -0.991

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 10.42

PM7_Global_Hardness_ev 5.21

PM7_Global_Softness_ev 0.19193857965451055

PM7_Chemical_Potential_ev -4.219

PM7_Electronigativity_ev 4.219

PM7_Back_Donation_Energy_ev -1.3025

PM7_Electrophilicity_ev 1.7082496161228407

OPENEYE_Name (5~{R})-5-(piperidine-1-carbonyl)pyrrolidin-2-one

SMILES C1(=O)CCC(N1)C(=O)N2CCCCC2

Canonical_SMILES O=C1CC[C@@H](N1)C(=O)N1CCCCC1

InChI 1/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)/f/h11H

InChI_3D 1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)/t8-/m1/s1

AuxInfo 1/1/N:5,6,7,4,3,8,9,10,1,2,11,12,13,14/E:(2,3)(6,7)/F:m/E:m/rA:30cCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s5;s6;s7;s2s4;s1s10;s2s8s9;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:.8677,5.1302,0;0,3.0104,0;1.8192,4.8227,0;1.8182,3.8212,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,3.5104,0;.2761,4.3235,0;0,2.0104,0;.5601,6.0817,0;-.866,3.5104,0;2.3165,4.7703,0;1.9228,5.3118,0;1.9224,3.3322,0;2.3154,3.8733,0;.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;1.0404,1.9719,0;1.3597,1.4149,0;1.0697,3.0538,0;-.2239,4.3248,0;

Duplicates DB16163

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16163.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16163.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16163.sdf

Formula	C₁₀H₁₆N₂O₂
MW	196.25
InChIKey	GOWRRBABHQUJMX-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.05
logP	0.5442
PSA	49.41
MR	59.8837
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.36468
PM7_Total_Energy_ev	-2408.19829
PM7_Electronic_Energy_ev	-14908.99356
PM7_Dipole_Debye	7.98163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	0.991
PM7_COSMO_Area_square_ang	222.24
PM7_COSMO_Volue_cubic_ang	242.57
PM7_Electron_Affinity_ev	-0.991
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	10.42
PM7_Global_Hardness_ev	5.21
PM7_Global_Softness_ev	0.19193857965451055
PM7_Chemical_Potential_ev	-4.219
PM7_Electronigativity_ev	4.219
PM7_Back_Donation_Energy_ev	-1.3025
PM7_Electrophilicity_ev	1.7082496161228407
OPENEYE_Name	(5~{R})-5-(piperidine-1-carbonyl)pyrrolidin-2-one
SMILES	C1(=O)CCC(N1)C(=O)N2CCCCC2
Canonical_SMILES	O=C1CC[C@@H](N1)C(=O)N1CCCCC1
InChI	1/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)/f/h11H
InChI_3D	1S/C10H16N2O2/c13-9-5-4-8(11-9)10(14)12-6-2-1-3-7-12/h8H,1-7H2,(H,11,13)/t8-/m1/s1
AuxInfo	1/1/N:5,6,7,4,3,8,9,10,1,2,11,12,13,14/E:(2,3)(6,7)/F:m/E:m/rA:30cCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s5;s6;s7;s2s4;s1s10;s2s8s9;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:.8677,5.1302,0;0,3.0104,0;1.8192,4.8227,0;1.8182,3.8212,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,3.5104,0;.2761,4.3235,0;0,2.0104,0;.5601,6.0817,0;-.866,3.5104,0;2.3165,4.7703,0;1.9228,5.3118,0;1.9224,3.3322,0;2.3154,3.8733,0;.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;1.0404,1.9719,0;1.3597,1.4149,0;1.0697,3.0538,0;-.2239,4.3248,0;
Duplicates	DB16163
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16163.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16163.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16163.sdf