CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188584_p0 (102889)

Formula C₈H₁₆N₂O₂

MW 172.23

InChIKey MTFCXMJOGMHYAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.54

logP -0.2786

PSA 41.57

MR 53.2687

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.91213

PM7_Total_Energy_ev -2161.37398

PM7_Electronic_Energy_ev -12196.45972

PM7_Dipole_Debye 1.73052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev 1.042

PM7_COSMO_Area_square_ang 217.94

PM7_COSMO_Volue_cubic_ang 219.79

PM7_Electron_Affinity_ev -1.042

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 9.961

PM7_Global_Hardness_ev 4.9805

PM7_Global_Softness_ev 0.20078305391024998

PM7_Chemical_Potential_ev -3.9385

PM7_Electronigativity_ev 3.9385

PM7_Back_Donation_Energy_ev -1.245125

PM7_Electrophilicity_ev 1.5572515058729044

OPENEYE_Name ethyl 2-piperazin-1-ylacetate

SMILES C(=O)(CN1CCNCC1)OCC

Canonical_SMILES CCOC(=O)CN1CCNCC1

InChI 1/C8H16N2O2/c1-2-12-8(11)7-10-5-3-9-4-6-10/h9H,2-7H2,1H3

InChI_3D 1S/C8H16N2O2/c1-2-12-8(11)7-10-5-3-9-4-6-10/h9H,2-7H2,1H3

AuxInfo 1/0/N:6,8,2,3,4,5,7,1,9,10,11,12/E:(3,4)(5,6)/rA:28nCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s1;s6;s2s3;s4s5s7;d1;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,6.0126,0;.8674,2.5126,0;1.7334,5.0126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;1.7334,4.0126,0;-.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;2.2334,6.0126,0;1.2334,6.0126,0;1.7334,6.5126,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,5.0126,0;2.2334,5.0126,0;.8674,-.9976,0;

Duplicates ChEBI188584_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188584_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188584_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188584_p0.sdf

Formula	C₈H₁₆N₂O₂
MW	172.23
InChIKey	MTFCXMJOGMHYAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.54
logP	-0.2786
PSA	41.57
MR	53.2687
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.91213
PM7_Total_Energy_ev	-2161.37398
PM7_Electronic_Energy_ev	-12196.45972
PM7_Dipole_Debye	1.73052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	1.042
PM7_COSMO_Area_square_ang	217.94
PM7_COSMO_Volue_cubic_ang	219.79
PM7_Electron_Affinity_ev	-1.042
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	9.961
PM7_Global_Hardness_ev	4.9805
PM7_Global_Softness_ev	0.20078305391024998
PM7_Chemical_Potential_ev	-3.9385
PM7_Electronigativity_ev	3.9385
PM7_Back_Donation_Energy_ev	-1.245125
PM7_Electrophilicity_ev	1.5572515058729044
OPENEYE_Name	ethyl 2-piperazin-1-ylacetate
SMILES	C(=O)(CN1CCNCC1)OCC
Canonical_SMILES	CCOC(=O)CN1CCNCC1
InChI	1/C8H16N2O2/c1-2-12-8(11)7-10-5-3-9-4-6-10/h9H,2-7H2,1H3
InChI_3D	1S/C8H16N2O2/c1-2-12-8(11)7-10-5-3-9-4-6-10/h9H,2-7H2,1H3
AuxInfo	1/0/N:6,8,2,3,4,5,7,1,9,10,11,12/E:(3,4)(5,6)/rA:28nCCCCCCCCNNOOHHHHHHHHHHHHHHHH/rB:;;s2;s3;;s1;s6;s2s3;s4s5s7;d1;s1s8;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:.8674,3.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,6.0126,0;.8674,2.5126,0;1.7334,5.0126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,4.0126,0;1.7334,4.0126,0;-.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;2.2334,6.0126,0;1.2334,6.0126,0;1.7334,6.5126,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,5.0126,0;2.2334,5.0126,0;.8674,-.9976,0;
Duplicates	ChEBI188584_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188584_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188584_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188584_p0.sdf