CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29563_t0 (8699)

Formula C₈H₁₂N₂O₂

MW 168.2

InChIKey NFYRGJUKSGFWQF-XMBMESGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

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 0.27

logP 0.4283

PSA 58.2

MR 51.8154

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.27639

PM7_Total_Energy_ev -2108.06584

PM7_Electronic_Energy_ev -11699.22376

PM7_Dipole_Debye 1.93835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.64

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 197.18

PM7_COSMO_Volue_cubic_ang 209.41

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 9.64

PM7_Energy_Gap_ev 9.151

PM7_Global_Hardness_ev 4.5755

PM7_Global_Softness_ev 0.21855534914217026

PM7_Chemical_Potential_ev -5.0645

PM7_Electronigativity_ev 5.0645

PM7_Back_Donation_Energy_ev -1.143875

PM7_Electrophilicity_ev 2.8028805868211126

OPENEYE_Name (3~{S})-3-isopropyl-6-methylene-piperazine-2,5-dione

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

Canonical_SMILES O=C1N[C@@H](C(C)C)C(=O)NC1=C

InChI 1/C8H12N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4,6H,3H2,1-2H3,(H,9,12)(H,10,11)/f/h9-10H

InChI_3D 1S/C8H12N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4,6H,3H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1

AuxInfo 1/1/N:6,7,4,8,1,5,2,3,9,10,11,12/E:(1,2)/F:m/E:m/rA:24cCCCCCCCCNNOOHHHHHHHHHHHH/rB:s1;;d1;s3;;;s5s6s7;s1s3;s2s5;d2;d3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;/rC:;0,1.0051,0;1.7348,0,0;-.8653,-.5012,0;1.7348,1.0051,0;3.278,2.3016,0;2.6853,3.5856,0;2.3397,2.6472,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;2.6001,-.5012,0;-.8646,-1.0012,0;-1.2987,-.2518,0;2.227,.9173,0;3.1052,1.8324,0;3.4509,2.7708,0;3.7472,2.1288,0;3.1545,3.4128,0;2.2161,3.7584,0;2.8581,4.0548,0;1.8705,2.8201,0;.8674,-.9976,0;.8674,2.0126,0;

Duplicates ChEBI29563_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29563_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29563_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29563_t0.sdf

Formula	C₈H₁₂N₂O₂
MW	168.2
InChIKey	NFYRGJUKSGFWQF-XMBMESGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
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	0.27
logP	0.4283
PSA	58.2
MR	51.8154
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.27639
PM7_Total_Energy_ev	-2108.06584
PM7_Electronic_Energy_ev	-11699.22376
PM7_Dipole_Debye	1.93835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.64
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	197.18
PM7_COSMO_Volue_cubic_ang	209.41
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	9.64
PM7_Energy_Gap_ev	9.151
PM7_Global_Hardness_ev	4.5755
PM7_Global_Softness_ev	0.21855534914217026
PM7_Chemical_Potential_ev	-5.0645
PM7_Electronigativity_ev	5.0645
PM7_Back_Donation_Energy_ev	-1.143875
PM7_Electrophilicity_ev	2.8028805868211126
OPENEYE_Name	(3~{S})-3-isopropyl-6-methylene-piperazine-2,5-dione
SMILES	C1(=C)C(=O)NC(C(=O)N1)C(C)C
Canonical_SMILES	O=C1N[C@@H](C(C)C)C(=O)NC1=C
InChI	1/C8H12N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4,6H,3H2,1-2H3,(H,9,12)(H,10,11)/f/h9-10H
InChI_3D	1S/C8H12N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4,6H,3H2,1-2H3,(H,9,12)(H,10,11)/t6-/m0/s1
AuxInfo	1/1/N:6,7,4,8,1,5,2,3,9,10,11,12/E:(1,2)/F:m/E:m/rA:24cCCCCCCCCNNOOHHHHHHHHHHHH/rB:s1;;d1;s3;;;s5s6s7;s1s3;s2s5;d2;d3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s9;s10;/rC:;0,1.0051,0;1.7348,0,0;-.8653,-.5012,0;1.7348,1.0051,0;3.278,2.3016,0;2.6853,3.5856,0;2.3397,2.6472,0;.8674,-.4976,0;.8674,1.5126,0;-.8675,1.5026,0;2.6001,-.5012,0;-.8646,-1.0012,0;-1.2987,-.2518,0;2.227,.9173,0;3.1052,1.8324,0;3.4509,2.7708,0;3.7472,2.1288,0;3.1545,3.4128,0;2.2161,3.7584,0;2.8581,4.0548,0;1.8705,2.8201,0;.8674,-.9976,0;.8674,2.0126,0;
Duplicates	ChEBI29563_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29563_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29563_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29563_t0.sdf