CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16016 (12731)

Formula C₁₀H₁₃N₃O₂

MW 207.23

InChIKey DYKZYSKWOHKZMF-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.72

logP 0.4292

PSA 66.06

MR 57.4927

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.05853

PM7_Total_Energy_ev -2553.55173

PM7_Electronic_Energy_ev -15259.41325

PM7_Dipole_Debye 7.19004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -0.116

PM7_COSMO_Area_square_ang 232.01

PM7_COSMO_Volue_cubic_ang 247.56

PM7_Electron_Affinity_ev 0.116

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 9.231

PM7_Global_Hardness_ev 4.6155

PM7_Global_Softness_ev 0.2166612501354133

PM7_Chemical_Potential_ev -4.7315

PM7_Electronigativity_ev 4.7315

PM7_Back_Donation_Energy_ev -1.153875

PM7_Electrophilicity_ev 2.425207696890911

OPENEYE_Name 1-[2-(1~{H}-imidazol-5-yl)ethyl]piperidine-2,6-dione

SMILES c1c([nH]cn1)CCN2C(=O)CCCC2=O

Canonical_SMILES O=C1CCCC(=O)N1CCc1[nH]cnc1

InChI 1/C10H13N3O2/c14-9-2-1-3-10(15)13(9)5-4-8-6-11-7-12-8/h6-7H,1-5H2,(H,11,12)/f/h12H

InChI_3D 1S/C10H13N3O2/c14-9-2-1-3-10(15)13(9)5-4-8-6-11-7-12-8/h6-7H,1-5H2,(H,11,12)

AuxInfo 1/1/N:8,6,7,9,10,1,2,3,4,5,11,12,13,14,15/E:(2,3)(9,10)(14,15)/F:m/E:m/rA:28nCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d1;;;s4;s5;s6s7;s3;s9;s1d2;s2s3;s4s5s10;d4;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:.8108,5.5957,0;-.4999,6.5509,0;0,5.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,4.0104,0;0,3.0104,0;.5017,6.5482,0;-.811,5.5959,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;1.2861,5.4404,0;-.7931,6.9559,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.2864,5.4408,0;

Duplicates DB16016

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16016.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16016.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16016.sdf

Formula	C₁₀H₁₃N₃O₂
MW	207.23
InChIKey	DYKZYSKWOHKZMF-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.72
logP	0.4292
PSA	66.06
MR	57.4927
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.05853
PM7_Total_Energy_ev	-2553.55173
PM7_Electronic_Energy_ev	-15259.41325
PM7_Dipole_Debye	7.19004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-0.116
PM7_COSMO_Area_square_ang	232.01
PM7_COSMO_Volue_cubic_ang	247.56
PM7_Electron_Affinity_ev	0.116
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	9.231
PM7_Global_Hardness_ev	4.6155
PM7_Global_Softness_ev	0.2166612501354133
PM7_Chemical_Potential_ev	-4.7315
PM7_Electronigativity_ev	4.7315
PM7_Back_Donation_Energy_ev	-1.153875
PM7_Electrophilicity_ev	2.425207696890911
OPENEYE_Name	1-[2-(1~{H}-imidazol-5-yl)ethyl]piperidine-2,6-dione
SMILES	c1c([nH]cn1)CCN2C(=O)CCCC2=O
Canonical_SMILES	O=C1CCCC(=O)N1CCc1[nH]cnc1
InChI	1/C10H13N3O2/c14-9-2-1-3-10(15)13(9)5-4-8-6-11-7-12-8/h6-7H,1-5H2,(H,11,12)/f/h12H
InChI_3D	1S/C10H13N3O2/c14-9-2-1-3-10(15)13(9)5-4-8-6-11-7-12-8/h6-7H,1-5H2,(H,11,12)
AuxInfo	1/1/N:8,6,7,9,10,1,2,3,4,5,11,12,13,14,15/E:(2,3)(9,10)(14,15)/F:m/E:m/rA:28nCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:;d1;;;s4;s5;s6s7;s3;s9;s1d2;s2s3;s4s5s10;d4;d5;s1;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:.8108,5.5957,0;-.4999,6.5509,0;0,5.0104,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;0,4.0104,0;0,3.0104,0;.5017,6.5482,0;-.811,5.5959,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;1.2861,5.4404,0;-.7931,6.9559,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-1.2864,5.4408,0;
Duplicates	DB16016
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16016.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16016.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16016.sdf