CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178074 (94245)

Formula C₈H₁₂N₂O₂

MW 168.2

InChIKey WSLYCILIEOFQPK-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

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 -0.59

logP -0.2376

PSA 49.41

MR 50.2697

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.56973

PM7_Total_Energy_ev -2108.30787

PM7_Electronic_Energy_ev -11861.59989

PM7_Dipole_Debye 1.59622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.497

PM7_LUMO_Energy_ev 0.61

PM7_COSMO_Area_square_ang 191.76

PM7_COSMO_Volue_cubic_ang 199.25

PM7_Electron_Affinity_ev -0.61

PM7_Ionization_Energy_ev 9.497

PM7_Energy_Gap_ev 10.107

PM7_Global_Hardness_ev 5.0535

PM7_Global_Softness_ev 0.19788265558523796

PM7_Chemical_Potential_ev -4.4435

PM7_Electronigativity_ev 4.4435

PM7_Back_Donation_Energy_ev -1.263375

PM7_Electrophilicity_ev 1.9535660680716336

OPENEYE_Name (3~{S},8~{a}~{S})-3-methyl-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

SMILES C1(=O)C2CCCN2C(=O)C(N1)C

Canonical_SMILES C[C@@H]1NC(=O)[C@H]2N(C1=O)CCC2

InChI 1/C8H12N2O2/c1-5-8(12)10-4-2-3-6(10)7(11)9-5/h5-6H,2-4H2,1H3,(H,9,11)/f/h9H

InChI_3D 1S/C8H12N2O2/c1-5-8(12)10-4-2-3-6(10)7(11)9-5/h5-6H,2-4H2,1H3,(H,9,11)/t5-,6-/m0/s1

AuxInfo 1/1/N:8,3,4,5,7,6,1,2,9,10,11,12/F:m/rA:24cCCCCCCCCNNOOHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2;s7;s1s7;s2s5s6;d1;d2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;/rC:.868,-1.5037,0;.868,.5079,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;;-.3457,.9384,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;.868,1.5079,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.4905,.7678,0;3.1268,.561,0;1.3035,-.7562,0;-.4922,-.0878,0;.1235,1.1112,0;-.8148,.7655,0;-.5185,1.4075,0;-.4327,-1.2564,0;

Duplicates ChEBI178074

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178074.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178074.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178074.sdf

Formula	C₈H₁₂N₂O₂
MW	168.2
InChIKey	WSLYCILIEOFQPK-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
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	-0.59
logP	-0.2376
PSA	49.41
MR	50.2697
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.56973
PM7_Total_Energy_ev	-2108.30787
PM7_Electronic_Energy_ev	-11861.59989
PM7_Dipole_Debye	1.59622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.497
PM7_LUMO_Energy_ev	0.61
PM7_COSMO_Area_square_ang	191.76
PM7_COSMO_Volue_cubic_ang	199.25
PM7_Electron_Affinity_ev	-0.61
PM7_Ionization_Energy_ev	9.497
PM7_Energy_Gap_ev	10.107
PM7_Global_Hardness_ev	5.0535
PM7_Global_Softness_ev	0.19788265558523796
PM7_Chemical_Potential_ev	-4.4435
PM7_Electronigativity_ev	4.4435
PM7_Back_Donation_Energy_ev	-1.263375
PM7_Electrophilicity_ev	1.9535660680716336
OPENEYE_Name	(3~{S},8~{a}~{S})-3-methyl-2,3,6,7,8,8~{a}-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES	C1(=O)C2CCCN2C(=O)C(N1)C
Canonical_SMILES	C[C@@H]1NC(=O)[C@H]2N(C1=O)CCC2
InChI	1/C8H12N2O2/c1-5-8(12)10-4-2-3-6(10)7(11)9-5/h5-6H,2-4H2,1H3,(H,9,11)/f/h9H
InChI_3D	1S/C8H12N2O2/c1-5-8(12)10-4-2-3-6(10)7(11)9-5/h5-6H,2-4H2,1H3,(H,9,11)/t5-,6-/m0/s1
AuxInfo	1/1/N:8,3,4,5,7,6,1,2,9,10,11,12/F:m/rA:24cCCCCCCCCNNOOHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2;s7;s1s7;s2s5s6;d1;d2;s3;s3;s4;s4;s5;s5;s6;s7;s8;s8;s8;s9;/rC:.868,-1.5037,0;.868,.5079,0;3.2858,-.5036,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,-1.0071,0;;-.3457,.9384,0;0,-1.0058,0;1.736,0,0;.8674,-2.5037,0;.868,1.5079,0;3.6573,-.169,0;3.6574,-.8382,0;3.1268,-1.5684,0;2.4904,-1.7752,0;2.4905,.7678,0;3.1268,.561,0;1.3035,-.7562,0;-.4922,-.0878,0;.1235,1.1112,0;-.8148,.7655,0;-.5185,1.4075,0;-.4327,-1.2564,0;
Duplicates	ChEBI178074
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178074.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178074.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178074.sdf