CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2654_s0 (735)

Formula C₁₃H₁₆N₂O₂

MW 232.28

InChIKey ROBVIMPUHSLWNV-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.2632

PSA 72.19

MR 69.5401

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.22719

PM7_Total_Energy_ev -2776.80822

PM7_Electronic_Energy_ev -18682.20652

PM7_Dipole_Debye 4.78224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev 0.013

PM7_COSMO_Area_square_ang 251.94

PM7_COSMO_Volue_cubic_ang 283.78

PM7_Electron_Affinity_ev -0.013

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 8.613

PM7_Global_Hardness_ev 4.3065

PM7_Global_Softness_ev 0.2322071287588529

PM7_Chemical_Potential_ev -4.2935

PM7_Electronigativity_ev 4.2935

PM7_Back_Donation_Energy_ev -1.076625

PM7_Electrophilicity_ev 2.14026962150238

OPENEYE_Name (3~{R})-3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione

SMILES c1cc(ccc1C2(C(=O)NC(=O)CC2)CC)N

Canonical_SMILES CC[C@@]1(CCC(=O)NC1=O)c1ccc(cc1)N

InChI 1/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/f/h15H

InChI_3D 1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/t13-/m1/s1

AuxInfo 1/1/N:12,13,1,2,3,4,9,10,5,6,7,8,11,15,14,16,17/E:(3,4)(5,6)/F:m/E:m/rA:33cCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s5s8s10;;s11s12;s7s8;s6;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s15;s15;/rC:2.4479,-1.3208,0;.8163,-1.9111,0;2.7898,-2.2661,0;1.1583,-2.8563,0;1.4629,-1.1481,0;2.1468,-3.0386,0;-.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;2.487,-3.979,0;-1.735,2.0001,0;1.735,2.0001,0;2.7694,-.938,0;.3242,-1.8226,0;3.2823,-2.3524,0;.8351,-3.2378,0;-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;2.9792,-4.0667,0;2.1649,-4.3614,0;

Duplicates ChEBI2654_s0;ChEBI53788;ChEBI53790

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2654_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2654_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2654_s0.sdf

Formula	C₁₃H₁₆N₂O₂
MW	232.28
InChIKey	ROBVIMPUHSLWNV-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.2632
PSA	72.19
MR	69.5401
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.22719
PM7_Total_Energy_ev	-2776.80822
PM7_Electronic_Energy_ev	-18682.20652
PM7_Dipole_Debye	4.78224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	0.013
PM7_COSMO_Area_square_ang	251.94
PM7_COSMO_Volue_cubic_ang	283.78
PM7_Electron_Affinity_ev	-0.013
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	8.613
PM7_Global_Hardness_ev	4.3065
PM7_Global_Softness_ev	0.2322071287588529
PM7_Chemical_Potential_ev	-4.2935
PM7_Electronigativity_ev	4.2935
PM7_Back_Donation_Energy_ev	-1.076625
PM7_Electrophilicity_ev	2.14026962150238
OPENEYE_Name	(3~{R})-3-(4-aminophenyl)-3-ethyl-piperidine-2,6-dione
SMILES	c1cc(ccc1C2(C(=O)NC(=O)CC2)CC)N
Canonical_SMILES	CC[C@@]1(CCC(=O)NC1=O)c1ccc(cc1)N
InChI	1/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/f/h15H
InChI_3D	1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)/t13-/m1/s1
AuxInfo	1/1/N:12,13,1,2,3,4,9,10,5,6,7,8,11,15,14,16,17/E:(3,4)(5,6)/F:m/E:m/rA:33cCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7;s9;s5s8s10;;s11s12;s7s8;s6;d7;d8;s1;s2;s3;s4;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s15;s15;/rC:2.4479,-1.3208,0;.8163,-1.9111,0;2.7898,-2.2661,0;1.1583,-2.8563,0;1.4629,-1.1481,0;2.1468,-3.0386,0;-.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;2.487,-3.979,0;-1.735,2.0001,0;1.735,2.0001,0;2.7694,-.938,0;.3242,-1.8226,0;3.2823,-2.3524,0;.8351,-3.2378,0;-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;2.9792,-4.0667,0;2.1649,-4.3614,0;
Duplicates	ChEBI2654_s0;ChEBI53788;ChEBI53790
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2654_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2654_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2654_s0.sdf