CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189389_s0 (103627)

Formula C₁₅H₁₃N₃O₃

MW 283.29

InChIKey NPCGYISYZNPYHX-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.39

logP 1.21766

PSA 102.98

MR 75.9327

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.99854

PM7_Total_Energy_ev -3461.06327

PM7_Electronic_Energy_ev -24259.65717

PM7_Dipole_Debye 3.09731

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.581

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 287.55

PM7_COSMO_Volue_cubic_ang 334.68

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 9.581

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -5.248

PM7_Electronigativity_ev 5.248

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 3.1781103161781674

OPENEYE_Name (3~{R},5~{S})-4-(3-methoxyphenyl)-4-methyl-2,6-dioxo-piperidine-3,5-dicarbonitrile

SMILES C(#N)C1C(=O)NC(=O)C(C1(c2cccc(c2)OC)C)C#N

Canonical_SMILES N#C[C@@H]1C(=O)NC(=O)[C@@H]([C@@]1(C)c1cccc(c1)OC)C#N

InChI 1/C15H13N3O3/c1-15(9-4-3-5-10(6-9)21-2)11(7-16)13(19)18-14(20)12(15)8-17/h3-6,11-12H,1-2H3,(H,18,19,20)/f/h18H

InChI_3D 1S/C15H13N3O3/c1-15(9-4-3-5-10(6-9)21-2)11(7-16)13(19)18-14(20)12(15)8-17/h3-6,11-12H,1-2H3,(H,18,19,20)/t11-,12+,15+

AuxInfo 1/1/N:14,15,3,4,5,6,1,2,7,8,11,12,9,10,13,16,17,18,19,20,21/E:(7,8)(11,12)(13,14)(16,17)(19,20)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;;d3;s3;;s4d6;d5s6;;;s1s9;s2s10;s7s11s12;s13;;t1;t2;s9s10;d9;d10;s8s15;s3;s4;s5;s6;s11;s12;s14;s14;s14;s15;s15;s15;s18;/rC:-1.8525,.6702,0;1.8525,.6702,0;2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-1.1236,-1.3417,0;1.7237,-4.7655,0;-2.8375,.8429,0;2.8375,.8429,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;1.0806,-3.9997,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;-1.0376,.0273,0;1.0376,.0273,0;-.7402,-1.6627,0;-1.5069,-1.0206,0;-1.4446,-1.725,0;2.1066,-4.4439,0;1.3409,-5.0871,0;2.0453,-5.1483,0;0,2.5104,0;

Duplicates ChEBI189389_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189389_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189389_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189389_s0.sdf

Formula	C₁₅H₁₃N₃O₃
MW	283.29
InChIKey	NPCGYISYZNPYHX-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.39
logP	1.21766
PSA	102.98
MR	75.9327
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.99854
PM7_Total_Energy_ev	-3461.06327
PM7_Electronic_Energy_ev	-24259.65717
PM7_Dipole_Debye	3.09731
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.581
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	287.55
PM7_COSMO_Volue_cubic_ang	334.68
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	9.581
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-5.248
PM7_Electronigativity_ev	5.248
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	3.1781103161781674
OPENEYE_Name	(3~{R},5~{S})-4-(3-methoxyphenyl)-4-methyl-2,6-dioxo-piperidine-3,5-dicarbonitrile
SMILES	C(#N)C1C(=O)NC(=O)C(C1(c2cccc(c2)OC)C)C#N
Canonical_SMILES	N#C[C@@H]1C(=O)NC(=O)[C@@H]([C@@]1(C)c1cccc(c1)OC)C#N
InChI	1/C15H13N3O3/c1-15(9-4-3-5-10(6-9)21-2)11(7-16)13(19)18-14(20)12(15)8-17/h3-6,11-12H,1-2H3,(H,18,19,20)/f/h18H
InChI_3D	1S/C15H13N3O3/c1-15(9-4-3-5-10(6-9)21-2)11(7-16)13(19)18-14(20)12(15)8-17/h3-6,11-12H,1-2H3,(H,18,19,20)/t11-,12+,15+
AuxInfo	1/1/N:14,15,3,4,5,6,1,2,7,8,11,12,9,10,13,16,17,18,19,20,21/E:(7,8)(11,12)(13,14)(16,17)(19,20)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:;;d3;s3;;s4d6;d5s6;;;s1s9;s2s10;s7s11s12;s13;;t1;t2;s9s10;d9;d10;s8s15;s3;s4;s5;s6;s11;s12;s14;s14;s14;s15;s15;s15;s18;/rC:-1.8525,.6702,0;1.8525,.6702,0;2.7542,-1.9343,0;2.1088,-1.1704,0;2.4109,-2.879,0;.7802,-2.2864,0;1.1236,-1.3417,0;1.4222,-3.0599,0;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;-1.1236,-1.3417,0;1.7237,-4.7655,0;-2.8375,.8429,0;2.8375,.8429,0;0,2.0104,0;-1.735,2.0001,0;1.735,2.0001,0;1.0806,-3.9997,0;3.2465,-1.8465,0;2.2796,-.7005,0;2.7336,-3.2609,0;.2876,-2.372,0;-1.0376,.0273,0;1.0376,.0273,0;-.7402,-1.6627,0;-1.5069,-1.0206,0;-1.4446,-1.725,0;2.1066,-4.4439,0;1.3409,-5.0871,0;2.0453,-5.1483,0;0,2.5104,0;
Duplicates	ChEBI189389_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189389_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189389_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189389_s0.sdf