CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16535 (5706)

Formula C₄H₆N₂O₂

MW 114.1

InChIKey BXRNXXXXHLBUKK-JYEHRPOANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.89

logP -1.11

PSA 58.2

MR 33.0614

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.78062

PM7_Total_Energy_ev -1535.74649

PM7_Electronic_Energy_ev -6318.56645

PM7_Dipole_Debye 1.64955

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.264

PM7_LUMO_Energy_ev 0.327

PM7_COSMO_Area_square_ang 136.74

PM7_COSMO_Volue_cubic_ang 127.39

PM7_Electron_Affinity_ev -0.327

PM7_Ionization_Energy_ev 10.264

PM7_Energy_Gap_ev 10.591

PM7_Global_Hardness_ev 5.2955

PM7_Global_Softness_ev 0.18883958077613067

PM7_Chemical_Potential_ev -4.9685

PM7_Electronigativity_ev 4.9685

PM7_Back_Donation_Energy_ev -1.323875

PM7_Electrophilicity_ev 2.330846213766405

OPENEYE_Name piperazine-2,5-dione

SMILES C1(=O)CNC(=O)CN1

Canonical_SMILES O=C1NCC(=O)NC1

InChI 1/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)/f/h5-6H

InChI_3D 1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)

AuxInfo 1/1/N:3,4,1,2,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/gE:(1,2)/F:m/E:m/rA:14nCCCCNNOOHHHHHH/rB:;s1;s2;s2s3;s1s4;d1;d2;s3;s3;s4;s4;s5;s6;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;2.6001,-.5012,0;-.1701,-.4702,0;-.4925,.0864,0;1.9076,1.4743,0;2.227,.9173,0;.8674,-.9976,0;.8674,2.0126,0;

Duplicates ChEBI16535

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16535.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16535.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16535.sdf

Formula	C₄H₆N₂O₂
MW	114.1
InChIKey	BXRNXXXXHLBUKK-JYEHRPOANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.89
logP	-1.11
PSA	58.2
MR	33.0614
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.78062
PM7_Total_Energy_ev	-1535.74649
PM7_Electronic_Energy_ev	-6318.56645
PM7_Dipole_Debye	1.64955
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.264
PM7_LUMO_Energy_ev	0.327
PM7_COSMO_Area_square_ang	136.74
PM7_COSMO_Volue_cubic_ang	127.39
PM7_Electron_Affinity_ev	-0.327
PM7_Ionization_Energy_ev	10.264
PM7_Energy_Gap_ev	10.591
PM7_Global_Hardness_ev	5.2955
PM7_Global_Softness_ev	0.18883958077613067
PM7_Chemical_Potential_ev	-4.9685
PM7_Electronigativity_ev	4.9685
PM7_Back_Donation_Energy_ev	-1.323875
PM7_Electrophilicity_ev	2.330846213766405
OPENEYE_Name	piperazine-2,5-dione
SMILES	C1(=O)CNC(=O)CN1
Canonical_SMILES	O=C1NCC(=O)NC1
InChI	1/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)/f/h5-6H
InChI_3D	1S/C4H6N2O2/c7-3-1-5-4(8)2-6-3/h1-2H2,(H,5,8)(H,6,7)
AuxInfo	1/1/N:3,4,1,2,5,6,7,8/E:(1,2)(3,4)(5,6)(7,8)/gE:(1,2)/F:m/E:m/rA:14nCCCCNNOOHHHHHH/rB:;s1;s2;s2s3;s1s4;d1;d2;s3;s3;s4;s4;s5;s6;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;2.6001,-.5012,0;-.1701,-.4702,0;-.4925,.0864,0;1.9076,1.4743,0;2.227,.9173,0;.8674,-.9976,0;.8674,2.0126,0;
Duplicates	ChEBI16535
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16535.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16535.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16535.sdf