CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195071_p0 (108265)

Formula C₄H₈N₂O

MW 100.12

InChIKey IWELDVXSEVIIGI-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.39

logP -0.6366

PSA 41.13

MR 32.8614

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.79404

PM7_Total_Energy_ev -1267.09548

PM7_Electronic_Energy_ev -5369.69221

PM7_Dipole_Debye 4.79502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.677

PM7_LUMO_Energy_ev 1.302

PM7_COSMO_Area_square_ang 131.13

PM7_COSMO_Volue_cubic_ang 121.4

PM7_Electron_Affinity_ev -1.302

PM7_Ionization_Energy_ev 9.677

PM7_Energy_Gap_ev 10.979

PM7_Global_Hardness_ev 5.4895

PM7_Global_Softness_ev 0.18216595318335002

PM7_Chemical_Potential_ev -4.1875

PM7_Electronigativity_ev 4.1875

PM7_Back_Donation_Energy_ev -1.372375

PM7_Electrophilicity_ev 1.597154226250114

OPENEYE_Name piperazin-2-one

SMILES C1(=O)CNCCN1

Canonical_SMILES O=C1CNCCN1

InChI 1/C4H8N2O/c7-4-3-5-1-2-6-4/h5H,1-3H2,(H,6,7)/f/h6H

InChI_3D 1S/C4H8N2O/c7-4-3-5-1-2-6-4/h5H,1-3H2,(H,6,7)

AuxInfo 1/1/N:4,3,2,1,6,5,7/F:m/rA:15nCCCCNNOHHHHHHHH/rB:s1;;s3;s1s3;s2s4;d1;s2;s2;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;-.8653,-.5012,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;.8674,-.9976,0;.8674,2.0126,0;

Duplicates ChEBI195071_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195071_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195071_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195071_p0.sdf

Formula	C₄H₈N₂O
MW	100.12
InChIKey	IWELDVXSEVIIGI-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.39
logP	-0.6366
PSA	41.13
MR	32.8614
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.79404
PM7_Total_Energy_ev	-1267.09548
PM7_Electronic_Energy_ev	-5369.69221
PM7_Dipole_Debye	4.79502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.677
PM7_LUMO_Energy_ev	1.302
PM7_COSMO_Area_square_ang	131.13
PM7_COSMO_Volue_cubic_ang	121.4
PM7_Electron_Affinity_ev	-1.302
PM7_Ionization_Energy_ev	9.677
PM7_Energy_Gap_ev	10.979
PM7_Global_Hardness_ev	5.4895
PM7_Global_Softness_ev	0.18216595318335002
PM7_Chemical_Potential_ev	-4.1875
PM7_Electronigativity_ev	4.1875
PM7_Back_Donation_Energy_ev	-1.372375
PM7_Electrophilicity_ev	1.597154226250114
OPENEYE_Name	piperazin-2-one
SMILES	C1(=O)CNCCN1
Canonical_SMILES	O=C1CNCCN1
InChI	1/C4H8N2O/c7-4-3-5-1-2-6-4/h5H,1-3H2,(H,6,7)/f/h6H
InChI_3D	1S/C4H8N2O/c7-4-3-5-1-2-6-4/h5H,1-3H2,(H,6,7)
AuxInfo	1/1/N:4,3,2,1,6,5,7/F:m/rA:15nCCCCNNOHHHHHHHH/rB:s1;;s3;s1s3;s2s4;d1;s2;s2;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;-.8653,-.5012,0;-.4922,.9173,0;-.1728,1.4743,0;2.2273,.0864,0;1.9049,-.4702,0;1.9076,1.4743,0;2.227,.9173,0;.8674,-.9976,0;.8674,2.0126,0;
Duplicates	ChEBI195071_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195071_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195071_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195071_p0.sdf