CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41221_p7 (13005)

Formula C₅H₁₀N₂O₂

MW 130.15

InChIKey RFIOZSIHFNEKFF-BRMMOCHJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP 0.0505

PSA 57.15

MR 40.6862

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.98925

PM7_Total_Energy_ev -1710.07662

PM7_Electronic_Energy_ev -8213.41982

PM7_Dipole_Debye 20.36102

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.069

PM7_LUMO_Energy_ev -0.956

PM7_COSMO_Area_square_ang 155.94

PM7_COSMO_Volue_cubic_ang 153.48

PM7_Electron_Affinity_ev 0.956

PM7_Ionization_Energy_ev 8.069

PM7_Energy_Gap_ev 7.113

PM7_Global_Hardness_ev 3.5565

PM7_Global_Softness_ev 0.2811753128075355

PM7_Chemical_Potential_ev -4.5125

PM7_Electronigativity_ev 4.5125

PM7_Back_Donation_Energy_ev -0.889125

PM7_Electrophilicity_ev 2.862738120343034

OPENEYE_Name piperazin-4-ium-1-carboxylate

SMILES C(=O)(N1CC[NH2+]CC1)[O-]

Canonical_SMILES OC(=O)N1CC[NH2+]CC1

InChI 1/C5H10N2O2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)/f/h6H

InChI_3D 1S/C5H10N2O2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)/p+1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9/E:(1,2)(3,4)(8,9)/F:m/E:m/rA:19nCCCCCN+NOO-HHHHHHHHHH/rB:;;s2;s3;s2s3;s1s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:.8674,-2.5027,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.8674,.5075,0;.8674,-1.5027,0;.0014,-3.0027,0;1.7334,-3.0027,0;-.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;.5453,.8899,0;1.1895,.8899,0;

Duplicates ChEBI41221_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41221_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41221_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41221_p7.sdf

Formula	C₅H₁₀N₂O₂
MW	130.15
InChIKey	RFIOZSIHFNEKFF-BRMMOCHJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	0.0505
PSA	57.15
MR	40.6862
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.98925
PM7_Total_Energy_ev	-1710.07662
PM7_Electronic_Energy_ev	-8213.41982
PM7_Dipole_Debye	20.36102
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.069
PM7_LUMO_Energy_ev	-0.956
PM7_COSMO_Area_square_ang	155.94
PM7_COSMO_Volue_cubic_ang	153.48
PM7_Electron_Affinity_ev	0.956
PM7_Ionization_Energy_ev	8.069
PM7_Energy_Gap_ev	7.113
PM7_Global_Hardness_ev	3.5565
PM7_Global_Softness_ev	0.2811753128075355
PM7_Chemical_Potential_ev	-4.5125
PM7_Electronigativity_ev	4.5125
PM7_Back_Donation_Energy_ev	-0.889125
PM7_Electrophilicity_ev	2.862738120343034
OPENEYE_Name	piperazin-4-ium-1-carboxylate
SMILES	C(=O)(N1CC[NH2+]CC1)[O-]
Canonical_SMILES	OC(=O)N1CC[NH2+]CC1
InChI	1/C5H10N2O2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)/f/h6H
InChI_3D	1S/C5H10N2O2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)/p+1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9/E:(1,2)(3,4)(8,9)/F:m/E:m/rA:19nCCCCCN+NOO-HHHHHHHHHH/rB:;;s2;s3;s2s3;s1s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;/rC:.8674,-2.5027,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.8674,.5075,0;.8674,-1.5027,0;.0014,-3.0027,0;1.7334,-3.0027,0;-.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;.5453,.8899,0;1.1895,.8899,0;
Duplicates	ChEBI41221_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41221_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41221_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41221_p7.sdf