CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188584_p7 (102890)

Formula C₈H₁₇N₂O₂

MW 173.23

InChIKey MTFCXMJOGMHYAE-ZABJGKLQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.54

logP -0.0644

PSA 46.15

MR 54.2314

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.59177

PM7_Total_Energy_ev -2168.43075

PM7_Electronic_Energy_ev -12486.2626

PM7_Dipole_Debye 14.99978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.982

PM7_LUMO_Energy_ev -3.977

PM7_COSMO_Area_square_ang 220.29

PM7_COSMO_Volue_cubic_ang 223.87

PM7_Electron_Affinity_ev 3.977

PM7_Ionization_Energy_ev 12.982

PM7_Energy_Gap_ev 9.005

PM7_Global_Hardness_ev 4.5025

PM7_Global_Softness_ev 0.2220988339811216

PM7_Chemical_Potential_ev -8.4795

PM7_Electronigativity_ev 8.4795

PM7_Back_Donation_Energy_ev -1.125625

PM7_Electrophilicity_ev 7.984666324264298

OPENEYE_Name ethyl 2-piperazin-4-ium-1-ylacetate

SMILES C(=O)(CN1CC[NH2+]CC1)OCC

Canonical_SMILES CCOC(=O)CN1CC[NH2+]CC1

InChI 1/C8H16N2O2/c1-2-12-8(11)7-10-5-3-9-4-6-10/h9H,2-7H2,1H3/p+1/fC8H17N2O2/h9H/q+1

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

AuxInfo 1/1/N:6,8,2,3,4,5,7,1,9,10,11,12/E:(3,4)(5,6)/F:m/E:m/rA:29nCCCCCCCCN+NOOHHHHHHHHHHHHHHHHH/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;s9;/rC:.8674,-3.5027,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;1.7334,-6.0027,0;.8674,-2.5027,0;1.7334,-5.0027,0;.8674,.5075,0;.8674,-1.5027,0;.0014,-4.0027,0;1.7334,-4.0027,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;2.2334,-6.0027,0;1.2334,-6.0027,0;1.7334,-6.5027,0;.3674,-2.5027,0;1.3674,-2.5027,0;1.2334,-5.0027,0;2.2334,-5.0027,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates ChEBI188584_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188584_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188584_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188584_p7.sdf

Formula	C₈H₁₇N₂O₂
MW	173.23
InChIKey	MTFCXMJOGMHYAE-ZABJGKLQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.54
logP	-0.0644
PSA	46.15
MR	54.2314
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.59177
PM7_Total_Energy_ev	-2168.43075
PM7_Electronic_Energy_ev	-12486.2626
PM7_Dipole_Debye	14.99978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.982
PM7_LUMO_Energy_ev	-3.977
PM7_COSMO_Area_square_ang	220.29
PM7_COSMO_Volue_cubic_ang	223.87
PM7_Electron_Affinity_ev	3.977
PM7_Ionization_Energy_ev	12.982
PM7_Energy_Gap_ev	9.005
PM7_Global_Hardness_ev	4.5025
PM7_Global_Softness_ev	0.2220988339811216
PM7_Chemical_Potential_ev	-8.4795
PM7_Electronigativity_ev	8.4795
PM7_Back_Donation_Energy_ev	-1.125625
PM7_Electrophilicity_ev	7.984666324264298
OPENEYE_Name	ethyl 2-piperazin-4-ium-1-ylacetate
SMILES	C(=O)(CN1CC[NH2+]CC1)OCC
Canonical_SMILES	CCOC(=O)CN1CC[NH2+]CC1
InChI	1/C8H16N2O2/c1-2-12-8(11)7-10-5-3-9-4-6-10/h9H,2-7H2,1H3/p+1/fC8H17N2O2/h9H/q+1
InChI_3D	1S/C8H16N2O2/c1-2-12-8(11)7-10-5-3-9-4-6-10/h9H,2-7H2,1H3/p+1
AuxInfo	1/1/N:6,8,2,3,4,5,7,1,9,10,11,12/E:(3,4)(5,6)/F:m/E:m/rA:29nCCCCCCCCN+NOOHHHHHHHHHHHHHHHHH/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;s9;/rC:.8674,-3.5027,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;1.7334,-6.0027,0;.8674,-2.5027,0;1.7334,-5.0027,0;.8674,.5075,0;.8674,-1.5027,0;.0014,-4.0027,0;1.7334,-4.0027,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;2.2334,-6.0027,0;1.2334,-6.0027,0;1.7334,-6.5027,0;.3674,-2.5027,0;1.3674,-2.5027,0;1.2334,-5.0027,0;2.2334,-5.0027,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	ChEBI188584_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188584_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188584_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188584_p7.sdf