CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194598_p0 (107770)

Formula C₆H₁₂N₂O

MW 128.17

InChIKey PKDPUENCROCRCH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.05

logP -0.2952

PSA 32.34

MR 42.5697

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.96303

PM7_Total_Energy_ev -1566.87115

PM7_Electronic_Energy_ev -7953.55728

PM7_Dipole_Debye 4.16568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.116

PM7_LUMO_Energy_ev 1.445

PM7_COSMO_Area_square_ang 165.85

PM7_COSMO_Volue_cubic_ang 165.34

PM7_Electron_Affinity_ev -1.445

PM7_Ionization_Energy_ev 9.116

PM7_Energy_Gap_ev 10.561

PM7_Global_Hardness_ev 5.2805

PM7_Global_Softness_ev 0.1893760060600322

PM7_Chemical_Potential_ev -3.8355

PM7_Electronigativity_ev 3.8355

PM7_Back_Donation_Energy_ev -1.320125

PM7_Electrophilicity_ev 1.3929609175267494

OPENEYE_Name 1-piperazin-1-ylethanone

SMILES C(=O)(C)N1CCNCC1

Canonical_SMILES CC(=O)N1CCNCC1

InChI 1/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3

InChI_3D 1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3

AuxInfo 1/0/N:6,2,3,4,5,1,7,8,9/E:(2,3)(4,5)/rA:21nCCCCCCNNOHHHHHHHHHHHH/rB:;;s2;s3;s1;s2s3;s1s4s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;/rC:.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.4834,3.4456,0;1.9834,2.5796,0;2.1664,3.2626,0;.8674,-.9976,0;

Duplicates ChEBI194598_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194598_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194598_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194598_p0.sdf

Formula	C₆H₁₂N₂O
MW	128.17
InChIKey	PKDPUENCROCRCH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.05
logP	-0.2952
PSA	32.34
MR	42.5697
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.96303
PM7_Total_Energy_ev	-1566.87115
PM7_Electronic_Energy_ev	-7953.55728
PM7_Dipole_Debye	4.16568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.116
PM7_LUMO_Energy_ev	1.445
PM7_COSMO_Area_square_ang	165.85
PM7_COSMO_Volue_cubic_ang	165.34
PM7_Electron_Affinity_ev	-1.445
PM7_Ionization_Energy_ev	9.116
PM7_Energy_Gap_ev	10.561
PM7_Global_Hardness_ev	5.2805
PM7_Global_Softness_ev	0.1893760060600322
PM7_Chemical_Potential_ev	-3.8355
PM7_Electronigativity_ev	3.8355
PM7_Back_Donation_Energy_ev	-1.320125
PM7_Electrophilicity_ev	1.3929609175267494
OPENEYE_Name	1-piperazin-1-ylethanone
SMILES	C(=O)(C)N1CCNCC1
Canonical_SMILES	CC(=O)N1CCNCC1
InChI	1/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3
InChI_3D	1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3
AuxInfo	1/0/N:6,2,3,4,5,1,7,8,9/E:(2,3)(4,5)/rA:21nCCCCCCNNOHHHHHHHHHHHH/rB:;;s2;s3;s1;s2s3;s1s4s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;/rC:.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,3.0126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,3.0126,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;1.4834,3.4456,0;1.9834,2.5796,0;2.1664,3.2626,0;.8674,-.9976,0;
Duplicates	ChEBI194598_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194598_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194598_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194598_p0.sdf