CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189203 (103454)

Formula C₁₆H₁₈N₂O₂

MW 270.33

InChIKey CTZGZVHXTTYHAK-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

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 2.72

logP 0.3389

PSA 54.86

MR 81.7867

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.57038

PM7_Total_Energy_ev -3170.80769

PM7_Electronic_Energy_ev -22320.42335

PM7_Dipole_Debye 1.38458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.946

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 304.7

PM7_COSMO_Volue_cubic_ang 336.47

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 8.946

PM7_Energy_Gap_ev 8.092

PM7_Global_Hardness_ev 4.046

PM7_Global_Softness_ev 0.24715768660405338

PM7_Chemical_Potential_ev -4.9

PM7_Electronigativity_ev 4.9

PM7_Back_Donation_Energy_ev -1.0115

PM7_Electrophilicity_ev 2.9671280276816607

OPENEYE_Name (3~{E},6~{E})-3-benzylidene-1-methyl-6-(2-methylpropylidene)piperazine-2,5-dione

SMILES c1ccc(cc1)C=c2c(=O)n(c(=CC(C)C)c(=O)[nH]2)C

Canonical_SMILES CC(/C=c/1c(=O)[nH]/c(=C/c2ccccc2)/c(=O)n1C)C

InChI 1/C16H18N2O2/c1-11(2)9-14-15(19)17-13(16(20)18(14)3)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19)/f/h17H

InChI_3D 1S/C16H18N2O2/c1-11(2)9-14-15(19)17-13(16(20)18(14)3)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19)/b13-10+,14-9+

AuxInfo 1/1/N:13,14,15,1,2,3,4,5,12,11,16,6,7,8,10,9,17,18,20,19/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s6w7;w8;;;;s12s13s14;s7s10;s8s9s15;d9;d10;s1;s2;s3;s4;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:-.8783,5.263,0;-.0094,4.768,0;-1.7444,4.763,0;-.0065,3.7628,0;-1.7415,3.7578,0;-.8725,3.2526,0;0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.8675,1.5026,0;2.6001,-.5012,0;3.9657,-.8691,0;4.3336,.4964,0;.8674,-1.4976,0;3.4668,-.0024,0;.8674,1.5126,0;.8674,-.4976,0;-.8653,-.5012,0;2.6023,1.5026,0;-.8798,5.763,0;.4225,5.0199,0;-2.1778,5.0124,0;.428,3.5153,0;-2.1745,3.5078,0;-1.2998,1.2513,0;2.5994,-1.0012,0;4.399,-.6197,0;3.5323,-1.1185,0;4.2151,-1.3025,0;4.583,.063,0;4.0842,.9298,0;4.7669,.7458,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;3.2174,.431,0;.8674,2.0126,0;

Duplicates ChEBI189203

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189203.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189203.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189203.sdf

Formula	C₁₆H₁₈N₂O₂
MW	270.33
InChIKey	CTZGZVHXTTYHAK-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
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	2.72
logP	0.3389
PSA	54.86
MR	81.7867
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.57038
PM7_Total_Energy_ev	-3170.80769
PM7_Electronic_Energy_ev	-22320.42335
PM7_Dipole_Debye	1.38458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.946
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	304.7
PM7_COSMO_Volue_cubic_ang	336.47
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	8.946
PM7_Energy_Gap_ev	8.092
PM7_Global_Hardness_ev	4.046
PM7_Global_Softness_ev	0.24715768660405338
PM7_Chemical_Potential_ev	-4.9
PM7_Electronigativity_ev	4.9
PM7_Back_Donation_Energy_ev	-1.0115
PM7_Electrophilicity_ev	2.9671280276816607
OPENEYE_Name	(3~{E},6~{E})-3-benzylidene-1-methyl-6-(2-methylpropylidene)piperazine-2,5-dione
SMILES	c1ccc(cc1)C=c2c(=O)n(c(=CC(C)C)c(=O)[nH]2)C
Canonical_SMILES	CC(/C=c/1c(=O)[nH]/c(=C/c2ccccc2)/c(=O)n1C)C
InChI	1/C16H18N2O2/c1-11(2)9-14-15(19)17-13(16(20)18(14)3)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19)/f/h17H
InChI_3D	1S/C16H18N2O2/c1-11(2)9-14-15(19)17-13(16(20)18(14)3)10-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,17,19)/b13-10+,14-9+
AuxInfo	1/1/N:13,14,15,1,2,3,4,5,12,11,16,6,7,8,10,9,17,18,20,19/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s6w7;w8;;;;s12s13s14;s7s10;s8s9s15;d9;d10;s1;s2;s3;s4;s5;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:-.8783,5.263,0;-.0094,4.768,0;-1.7444,4.763,0;-.0065,3.7628,0;-1.7415,3.7578,0;-.8725,3.2526,0;0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.8675,1.5026,0;2.6001,-.5012,0;3.9657,-.8691,0;4.3336,.4964,0;.8674,-1.4976,0;3.4668,-.0024,0;.8674,1.5126,0;.8674,-.4976,0;-.8653,-.5012,0;2.6023,1.5026,0;-.8798,5.763,0;.4225,5.0199,0;-2.1778,5.0124,0;.428,3.5153,0;-2.1745,3.5078,0;-1.2998,1.2513,0;2.5994,-1.0012,0;4.399,-.6197,0;3.5323,-1.1185,0;4.2151,-1.3025,0;4.583,.063,0;4.0842,.9298,0;4.7669,.7458,0;1.3674,-1.4976,0;.8674,-1.9976,0;.3674,-1.4976,0;3.2174,.431,0;.8674,2.0126,0;
Duplicates	ChEBI189203
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189203.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189203.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189203.sdf