CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194598_p7 (107771)

Formula C₆H₁₃N₂O

MW 129.18

InChIKey PKDPUENCROCRCH-PAXCGLKANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.05

logP -0.081

PSA 36.92

MR 43.5324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.98208

PM7_Total_Energy_ev -1573.73481

PM7_Electronic_Energy_ev -8244.56976

PM7_Dipole_Debye 11.50114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.491

PM7_LUMO_Energy_ev -4.327

PM7_COSMO_Area_square_ang 167.85

PM7_COSMO_Volue_cubic_ang 170.52

PM7_Electron_Affinity_ev 4.327

PM7_Ionization_Energy_ev 13.491

PM7_Energy_Gap_ev 9.164

PM7_Global_Hardness_ev 4.582

PM7_Global_Softness_ev 0.21824530772588388

PM7_Chemical_Potential_ev -8.909

PM7_Electronigativity_ev 8.909

PM7_Back_Donation_Energy_ev -1.1455

PM7_Electrophilicity_ev 8.661095700567438

OPENEYE_Name 1-piperazin-4-ium-1-ylethanone

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

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

InChI 1/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3/p+1/fC6H13N2O/h7H/q+1

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

AuxInfo 1/1/N:6,2,3,4,5,1,7,8,9/E:(2,3)(4,5)/F:m/E:m/rA:22nCCCCCCN+NOHHHHHHHHHHHHH/rB:;;s2;s3;s1;s2s3;s1s4s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;/rC:.8674,-2.5027,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.0014,-3.0027,0;.8674,.5075,0;.8674,-1.5027,0;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;.2514,-3.4357,0;-.2486,-2.5697,0;-.4316,-3.2527,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates ChEBI194598_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194598_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194598_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194598_p7.sdf

Formula	C₆H₁₃N₂O
MW	129.18
InChIKey	PKDPUENCROCRCH-PAXCGLKANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.05
logP	-0.081
PSA	36.92
MR	43.5324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.98208
PM7_Total_Energy_ev	-1573.73481
PM7_Electronic_Energy_ev	-8244.56976
PM7_Dipole_Debye	11.50114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.491
PM7_LUMO_Energy_ev	-4.327
PM7_COSMO_Area_square_ang	167.85
PM7_COSMO_Volue_cubic_ang	170.52
PM7_Electron_Affinity_ev	4.327
PM7_Ionization_Energy_ev	13.491
PM7_Energy_Gap_ev	9.164
PM7_Global_Hardness_ev	4.582
PM7_Global_Softness_ev	0.21824530772588388
PM7_Chemical_Potential_ev	-8.909
PM7_Electronigativity_ev	8.909
PM7_Back_Donation_Energy_ev	-1.1455
PM7_Electrophilicity_ev	8.661095700567438
OPENEYE_Name	1-piperazin-4-ium-1-ylethanone
SMILES	C(=O)(C)N1CC[NH2+]CC1
Canonical_SMILES	CC(=O)N1CC[NH2+]CC1
InChI	1/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3/p+1/fC6H13N2O/h7H/q+1
InChI_3D	1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3/p+1
AuxInfo	1/1/N:6,2,3,4,5,1,7,8,9/E:(2,3)(4,5)/F:m/E:m/rA:22nCCCCCCN+NOHHHHHHHHHHHHH/rB:;;s2;s3;s1;s2s3;s1s4s5;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;/rC:.8674,-2.5027,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.0014,-3.0027,0;.8674,.5075,0;.8674,-1.5027,0;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;.2514,-3.4357,0;-.2486,-2.5697,0;-.4316,-3.2527,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	ChEBI194598_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194598_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194598_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194598_p7.sdf