CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188952_s0 (103229)

Formula C₆H₁₀N₂O₂

MW 142.16

InChIKey WWISPHBAYBECQZ-ZKXRSSAFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

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 -0.82

logP -0.333

PSA 58.2

MR 42.6754

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.58871

PM7_Total_Energy_ev -1835.85

PM7_Electronic_Energy_ev -9144.85639

PM7_Dipole_Debye 1.90603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.098

PM7_LUMO_Energy_ev 0.518

PM7_COSMO_Area_square_ang 169.34

PM7_COSMO_Volue_cubic_ang 170.66

PM7_Electron_Affinity_ev -0.518

PM7_Ionization_Energy_ev 10.098

PM7_Energy_Gap_ev 10.616

PM7_Global_Hardness_ev 5.308

PM7_Global_Softness_ev 0.18839487565938207

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -1.327

PM7_Electrophilicity_ev 2.161275433308214

OPENEYE_Name (3~{S},6~{R})-3,6-dimethylpiperazine-2,5-dione

SMILES C1(=O)C(NC(=O)C(N1)C)C

Canonical_SMILES C[C@@H]1NC(=O)[C@H](NC1=O)C

InChI 1/C6H10N2O2/c1-3-5(9)8-4(2)6(10)7-3/h3-4H,1-2H3,(H,7,10)(H,8,9)/f/h7-8H

InChI_3D 1S/C6H10N2O2/c1-3-5(9)8-4(2)6(10)7-3/h3-4H,1-2H3,(H,7,10)(H,8,9)/t3-,4+

AuxInfo 1/1/N:5,6,3,4,1,2,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/gE:(1,2)/F:m/E:m/rA:20cCCCCCCNNOOHHHHHHHHHH/rB:;s1;s2;s3;s4;s2s3;s1s4;d1;d2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s8;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.3403,-.9403,0;2.3397,2.6472,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;2.6001,-.5012,0;-.4925,.0864,0;2.227,.9173,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;.8674,-.9976,0;.8674,2.0126,0;

Duplicates ChEBI188952_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188952_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188952_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188952_s0.sdf

Formula	C₆H₁₀N₂O₂
MW	142.16
InChIKey	WWISPHBAYBECQZ-ZKXRSSAFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
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	-0.82
logP	-0.333
PSA	58.2
MR	42.6754
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.58871
PM7_Total_Energy_ev	-1835.85
PM7_Electronic_Energy_ev	-9144.85639
PM7_Dipole_Debye	1.90603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.098
PM7_LUMO_Energy_ev	0.518
PM7_COSMO_Area_square_ang	169.34
PM7_COSMO_Volue_cubic_ang	170.66
PM7_Electron_Affinity_ev	-0.518
PM7_Ionization_Energy_ev	10.098
PM7_Energy_Gap_ev	10.616
PM7_Global_Hardness_ev	5.308
PM7_Global_Softness_ev	0.18839487565938207
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-1.327
PM7_Electrophilicity_ev	2.161275433308214
OPENEYE_Name	(3~{S},6~{R})-3,6-dimethylpiperazine-2,5-dione
SMILES	C1(=O)C(NC(=O)C(N1)C)C
Canonical_SMILES	C[C@@H]1NC(=O)[C@H](NC1=O)C
InChI	1/C6H10N2O2/c1-3-5(9)8-4(2)6(10)7-3/h3-4H,1-2H3,(H,7,10)(H,8,9)/f/h7-8H
InChI_3D	1S/C6H10N2O2/c1-3-5(9)8-4(2)6(10)7-3/h3-4H,1-2H3,(H,7,10)(H,8,9)/t3-,4+
AuxInfo	1/1/N:5,6,3,4,1,2,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/gE:(1,2)/F:m/E:m/rA:20cCCCCCCNNOOHHHHHHHHHH/rB:;s1;s2;s3;s4;s2s3;s1s4;d1;d2;s3;s4;s5;s5;s5;s6;s6;s6;s7;s8;/rC:0,1.0051,0;1.7348,0,0;;1.7348,1.0051,0;-.3403,-.9403,0;2.3397,2.6472,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;2.6001,-.5012,0;-.4925,.0864,0;2.227,.9173,0;.1299,-1.1105,0;-.5104,-1.4105,0;-.8104,-.7702,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;.8674,-.9976,0;.8674,2.0126,0;
Duplicates	ChEBI188952_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188952_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188952_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188952_s0.sdf