CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29563_t1 (8700)

Formula C₈H₁₂N₂O₂

MW 168.2

InChIKey RCDXPUXTKCEXSE-KZFATGLANA-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 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 0.13

logP -0.1073

PSA 58.53

MR 52.5837

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.11747

PM7_Total_Energy_ev -2107.70928

PM7_Electronic_Energy_ev -11646.89431

PM7_Dipole_Debye 3.34496

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.994

PM7_LUMO_Energy_ev -1.407

PM7_COSMO_Area_square_ang 198.53

PM7_COSMO_Volue_cubic_ang 209.97

PM7_Electron_Affinity_ev 1.407

PM7_Ionization_Energy_ev 9.994

PM7_Energy_Gap_ev 8.587

PM7_Global_Hardness_ev 4.2935

PM7_Global_Softness_ev 0.232910213112845

PM7_Chemical_Potential_ev -5.7005

PM7_Electronigativity_ev 5.7005

PM7_Back_Donation_Energy_ev -1.073375

PM7_Electrophilicity_ev 3.784290235239315

OPENEYE_Name (2~{S})-2-isopropyl-5-methyl-1,2-dihydropyrazine-3,6-dione

SMILES C1(=NC(=O)C(NC1=O)C(C)C)C

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

InChI 1/C8H12N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4,6H,1-3H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H12N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4,6H,1-3H3,(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;;s1;s3;;;s5s6s7;d1s3;s2s5;d2;d3;s4;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;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;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;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;.8674,2.0126,0;

Duplicates ChEBI29563_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29563_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29563_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29563_t1.sdf

Formula	C₈H₁₂N₂O₂
MW	168.2
InChIKey	RCDXPUXTKCEXSE-KZFATGLANA-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	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	0.13
logP	-0.1073
PSA	58.53
MR	52.5837
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.11747
PM7_Total_Energy_ev	-2107.70928
PM7_Electronic_Energy_ev	-11646.89431
PM7_Dipole_Debye	3.34496
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.994
PM7_LUMO_Energy_ev	-1.407
PM7_COSMO_Area_square_ang	198.53
PM7_COSMO_Volue_cubic_ang	209.97
PM7_Electron_Affinity_ev	1.407
PM7_Ionization_Energy_ev	9.994
PM7_Energy_Gap_ev	8.587
PM7_Global_Hardness_ev	4.2935
PM7_Global_Softness_ev	0.232910213112845
PM7_Chemical_Potential_ev	-5.7005
PM7_Electronigativity_ev	5.7005
PM7_Back_Donation_Energy_ev	-1.073375
PM7_Electrophilicity_ev	3.784290235239315
OPENEYE_Name	(2~{S})-2-isopropyl-5-methyl-1,2-dihydropyrazine-3,6-dione
SMILES	C1(=NC(=O)C(NC1=O)C(C)C)C
Canonical_SMILES	CC([C@@H]1NC(=O)C(=NC1=O)C)C
InChI	1/C8H12N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4,6H,1-3H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H12N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4,6H,1-3H3,(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;;s1;s3;;;s5s6s7;d1s3;s2s5;d2;d3;s4;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;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;-1.1159,-.0685,0;-1.298,-.7518,0;-.6147,-.9339,0;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;.8674,2.0126,0;
Duplicates	ChEBI29563_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29563_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29563_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29563_t1.sdf