CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41221_p0 (13004)

Formula C₅H₁₀N₂O₂

MW 130.15

InChIKey RFIOZSIHFNEKFF-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 19

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.61

logP -0.1637

PSA 52.57

MR 39.7235

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.48988

PM7_Total_Energy_ev -1712.39454

PM7_Electronic_Energy_ev -8151.87122

PM7_Dipole_Debye 2.9566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.322

PM7_LUMO_Energy_ev 1.033

PM7_COSMO_Area_square_ang 157.31

PM7_COSMO_Volue_cubic_ang 153.87

PM7_Electron_Affinity_ev -1.033

PM7_Ionization_Energy_ev 9.322

PM7_Energy_Gap_ev 10.355

PM7_Global_Hardness_ev 5.1775

PM7_Global_Softness_ev 0.19314340898116852

PM7_Chemical_Potential_ev -4.1445

PM7_Electronigativity_ev 4.1445

PM7_Back_Donation_Energy_ev -1.294375

PM7_Electrophilicity_ev 1.658800603573153

OPENEYE_Name piperazine-1-carboxylic acid

SMILES C(=O)(N1CCNCC1)O

Canonical_SMILES OC(=O)N1CCNCC1

InChI 1/C5H10N2O2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)/f/h8H

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

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9/E:(1,2)(3,4)(8,9)/F:2,3,4,5,1,6,7,9,8/E:(1,2)(3,4)/rA:19nCCCCCNNOOHHHHHHHHHH/rB:;;s2;s3;s2s3;s1s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s9;/rC:.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,3.0126,0;.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;.8674,-.9976,0;.0014,3.5126,0;

Duplicates ChEBI41221_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41221_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41221_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41221_p0.sdf

Formula	C₅H₁₀N₂O₂
MW	130.15
InChIKey	RFIOZSIHFNEKFF-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	19
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.61
logP	-0.1637
PSA	52.57
MR	39.7235
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.48988
PM7_Total_Energy_ev	-1712.39454
PM7_Electronic_Energy_ev	-8151.87122
PM7_Dipole_Debye	2.9566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.322
PM7_LUMO_Energy_ev	1.033
PM7_COSMO_Area_square_ang	157.31
PM7_COSMO_Volue_cubic_ang	153.87
PM7_Electron_Affinity_ev	-1.033
PM7_Ionization_Energy_ev	9.322
PM7_Energy_Gap_ev	10.355
PM7_Global_Hardness_ev	5.1775
PM7_Global_Softness_ev	0.19314340898116852
PM7_Chemical_Potential_ev	-4.1445
PM7_Electronigativity_ev	4.1445
PM7_Back_Donation_Energy_ev	-1.294375
PM7_Electrophilicity_ev	1.658800603573153
OPENEYE_Name	piperazine-1-carboxylic acid
SMILES	C(=O)(N1CCNCC1)O
Canonical_SMILES	OC(=O)N1CCNCC1
InChI	1/C5H10N2O2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H10N2O2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9/E:(1,2)(3,4)(8,9)/F:2,3,4,5,1,6,7,9,8/E:(1,2)(3,4)/rA:19nCCCCCNNOOHHHHHHHHHH/rB:;;s2;s3;s2s3;s1s4s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s9;/rC:.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,3.0126,0;.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;.8674,-.9976,0;.0014,3.5126,0;
Duplicates	ChEBI41221_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41221_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41221_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041000-0000041249/ChEBI41221_p0.sdf