CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01437_s0 (1612)

Formula C₁₃H₁₅NO₂

MW 217.27

InChIKey JMBQKKAJIKAWKF-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.0998

PSA 46.17

MR 65.1357

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.01156

PM7_Total_Energy_ev -2576.87011

PM7_Electronic_Energy_ev -16947.49072

PM7_Dipole_Debye 3.92524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.928

PM7_LUMO_Energy_ev -0.154

PM7_COSMO_Area_square_ang 237.57

PM7_COSMO_Volue_cubic_ang 268.28

PM7_Electron_Affinity_ev 0.154

PM7_Ionization_Energy_ev 9.928

PM7_Energy_Gap_ev 9.774

PM7_Global_Hardness_ev 4.887

PM7_Global_Softness_ev 0.2046245140167792

PM7_Chemical_Potential_ev -5.041

PM7_Electronigativity_ev 5.041

PM7_Back_Donation_Energy_ev -1.22175

PM7_Electrophilicity_ev 2.599926437487211

OPENEYE_Name (3~{R})-3-ethyl-3-phenyl-piperidine-2,6-dione

SMILES c1ccc(cc1)C2(C(=O)NC(=O)CC2)CC

Canonical_SMILES CC[C@@]1(CCC(=O)NC1=O)c1ccccc1

InChI 1/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)/f/h14H

InChI_3D 1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)/t13-/m1/s1

AuxInfo 1/1/N:12,13,1,2,3,4,5,9,10,6,7,8,11,14,15,16/E:(4,5)(6,7)/F:m/E:m/rA:31cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s9;s6s8s10;;s11s12;s7s8;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;/rC:2.1468,-3.0386,0;1.1618,-2.8659,0;2.7933,-2.2757,0;.8198,-1.9207,0;2.4513,-1.3304,0;1.4629,-1.1481,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;2.8375,.8429,0;1.8525,.6702,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;2.3169,-3.5088,0;.8402,-3.2488,0;3.2854,-2.3641,0;.3273,-1.8343,0;2.7746,-.949,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;1.9388,.1777,0;1.7661,1.1627,0;0,2.5104,0;

Duplicates DB01437_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01437_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01437_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01437_s0.sdf

Formula	C₁₃H₁₅NO₂
MW	217.27
InChIKey	JMBQKKAJIKAWKF-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.0998
PSA	46.17
MR	65.1357
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.01156
PM7_Total_Energy_ev	-2576.87011
PM7_Electronic_Energy_ev	-16947.49072
PM7_Dipole_Debye	3.92524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.928
PM7_LUMO_Energy_ev	-0.154
PM7_COSMO_Area_square_ang	237.57
PM7_COSMO_Volue_cubic_ang	268.28
PM7_Electron_Affinity_ev	0.154
PM7_Ionization_Energy_ev	9.928
PM7_Energy_Gap_ev	9.774
PM7_Global_Hardness_ev	4.887
PM7_Global_Softness_ev	0.2046245140167792
PM7_Chemical_Potential_ev	-5.041
PM7_Electronigativity_ev	5.041
PM7_Back_Donation_Energy_ev	-1.22175
PM7_Electrophilicity_ev	2.599926437487211
OPENEYE_Name	(3~{R})-3-ethyl-3-phenyl-piperidine-2,6-dione
SMILES	c1ccc(cc1)C2(C(=O)NC(=O)CC2)CC
Canonical_SMILES	CC[C@@]1(CCC(=O)NC1=O)c1ccccc1
InChI	1/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)/f/h14H
InChI_3D	1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)/t13-/m1/s1
AuxInfo	1/1/N:12,13,1,2,3,4,5,9,10,6,7,8,11,14,15,16/E:(4,5)(6,7)/F:m/E:m/rA:31cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s9;s6s8s10;;s11s12;s7s8;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;/rC:2.1468,-3.0386,0;1.1618,-2.8659,0;2.7933,-2.2757,0;.8198,-1.9207,0;2.4513,-1.3304,0;1.4629,-1.1481,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;2.8375,.8429,0;1.8525,.6702,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;2.3169,-3.5088,0;.8402,-3.2488,0;3.2854,-2.3641,0;.3273,-1.8343,0;2.7746,-.949,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;1.9388,.1777,0;1.7661,1.1627,0;0,2.5104,0;
Duplicates	DB01437_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01437_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01437_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01437_s0.sdf