CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195071_p7 (108266)

Formula C₄H₉N₂O

MW 101.13

InChIKey IWELDVXSEVIIGI-XYGAYEDNNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.39

logP -0.4224

PSA 45.71

MR 33.8241

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.41077

PM7_Total_Energy_ev -1273.55785

PM7_Electronic_Energy_ev -5581.76233

PM7_Dipole_Debye 8.94557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.164

PM7_LUMO_Energy_ev -4.763

PM7_COSMO_Area_square_ang 133.94

PM7_COSMO_Volue_cubic_ang 125.18

PM7_Electron_Affinity_ev 4.763

PM7_Ionization_Energy_ev 14.164

PM7_Energy_Gap_ev 9.401

PM7_Global_Hardness_ev 4.7005

PM7_Global_Softness_ev 0.21274332517817254

PM7_Chemical_Potential_ev -9.4635

PM7_Electronigativity_ev 9.4635

PM7_Back_Donation_Energy_ev -1.175125

PM7_Electrophilicity_ev 9.526415514306988

OPENEYE_Name piperazin-4-ium-2-one

SMILES C1(=O)C[NH2+]CCN1

Canonical_SMILES O=C1C[NH2+]CCN1

InChI 1/C4H8N2O/c7-4-3-5-1-2-6-4/h5H,1-3H2,(H,6,7)/p+1/fC4H9N2O/h5-6H/q+1

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

AuxInfo 1/1/N:4,3,2,1,6,5,7/F:m/rA:16nCCCCNN+OHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;d1;s2;s2;s3;s3;s4;s4;s5;s6;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;.5453,1.895,0;1.1895,1.895,0;

Duplicates ChEBI195071_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195071_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195071_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195071_p7.sdf

Formula	C₄H₉N₂O
MW	101.13
InChIKey	IWELDVXSEVIIGI-XYGAYEDNNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.39
logP	-0.4224
PSA	45.71
MR	33.8241
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.41077
PM7_Total_Energy_ev	-1273.55785
PM7_Electronic_Energy_ev	-5581.76233
PM7_Dipole_Debye	8.94557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.164
PM7_LUMO_Energy_ev	-4.763
PM7_COSMO_Area_square_ang	133.94
PM7_COSMO_Volue_cubic_ang	125.18
PM7_Electron_Affinity_ev	4.763
PM7_Ionization_Energy_ev	14.164
PM7_Energy_Gap_ev	9.401
PM7_Global_Hardness_ev	4.7005
PM7_Global_Softness_ev	0.21274332517817254
PM7_Chemical_Potential_ev	-9.4635
PM7_Electronigativity_ev	9.4635
PM7_Back_Donation_Energy_ev	-1.175125
PM7_Electrophilicity_ev	9.526415514306988
OPENEYE_Name	piperazin-4-ium-2-one
SMILES	C1(=O)C[NH2+]CCN1
Canonical_SMILES	O=C1C[NH2+]CCN1
InChI	1/C4H8N2O/c7-4-3-5-1-2-6-4/h5H,1-3H2,(H,6,7)/p+1/fC4H9N2O/h5-6H/q+1
InChI_3D	1S/C4H8N2O/c7-4-3-5-1-2-6-4/h5H,1-3H2,(H,6,7)/p+1
AuxInfo	1/1/N:4,3,2,1,6,5,7/F:m/rA:16nCCCCNN+OHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;d1;s2;s2;s3;s3;s4;s4;s5;s6;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;.5453,1.895,0;1.1895,1.895,0;
Duplicates	ChEBI195071_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195071_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195071_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195071_p7.sdf