CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193053 (106498)

Formula C₁₀H₂₂N₃O₃

MW 232.3

InChIKey PBMPYYMSXBOZFN-MFMUFLSSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 38

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.9

logP -1.619

PSA 121.68

MR 62.8877

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.66768

PM7_Total_Energy_ev -2964.70767

PM7_Electronic_Energy_ev -20564.17231

PM7_Dipole_Debye 7.9943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.18

PM7_LUMO_Energy_ev -2.712

PM7_COSMO_Area_square_ang 252.32

PM7_COSMO_Volue_cubic_ang 298.24

PM7_Electron_Affinity_ev 2.712

PM7_Ionization_Energy_ev 12.18

PM7_Energy_Gap_ev 9.468

PM7_Global_Hardness_ev 4.734

PM7_Global_Softness_ev 0.21123785382340515

PM7_Chemical_Potential_ev -7.446

PM7_Electronigativity_ev 7.446

PM7_Back_Donation_Energy_ev -1.1835

PM7_Electrophilicity_ev 5.855821292775666

OPENEYE_Name (2~{S})-2-azaniumyl-5-(5-azaniumylpentylamino)-5-oxo-pentanoate

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NCCCCC[NH3+]

Canonical_SMILES [NH3+]CCCCCNC(=O)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C10H21N3O3/c11-6-2-1-3-7-13-9(14)5-4-8(12)10(15)16/h8H,1-7,11-12H2,(H,13,14)(H,15,16)/p+1/fC10H22N3O3/h11-13H/q+1

InChI_3D 1S/C10H21N3O3/c11-6-2-1-3-7-13-9(14)5-4-8(12)10(15)16/h8H,1-7,11-12H2,(H,13,14)(H,15,16)/p+2/t8-/m0/s1

AuxInfo 1/1/N:5,7,6,4,3,9,8,10,1,2,12,13,11,15,14,16/E:(15,16)/F:m/E:m/rA:38cCCCCCCCCCCNN+N+O-OOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s5;s6;s7;s2s4;s1s8;s9;s10;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-3.5,.866,0;-2.5,.866,0;-4.5,.866,0;-1.5,.866,0;-5.5,.866,0;-1.5,-2.5981,0;-.5,.866,0;-6.5,.866,0;-2,-3.4641,0;-.634,-4.0981,0;1,0,0;.2321,-2.5981,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-4.5,1.366,0;-4.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-1.933,-2.3481,0;-.25,1.299,0;-6.5,.366,0;-6.5,1.366,0;-7,.866,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;

Duplicates ChEBI193053

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193053.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193053.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193053.sdf

Formula	C₁₀H₂₂N₃O₃
MW	232.3
InChIKey	PBMPYYMSXBOZFN-MFMUFLSSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	38
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.9
logP	-1.619
PSA	121.68
MR	62.8877
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.66768
PM7_Total_Energy_ev	-2964.70767
PM7_Electronic_Energy_ev	-20564.17231
PM7_Dipole_Debye	7.9943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.18
PM7_LUMO_Energy_ev	-2.712
PM7_COSMO_Area_square_ang	252.32
PM7_COSMO_Volue_cubic_ang	298.24
PM7_Electron_Affinity_ev	2.712
PM7_Ionization_Energy_ev	12.18
PM7_Energy_Gap_ev	9.468
PM7_Global_Hardness_ev	4.734
PM7_Global_Softness_ev	0.21123785382340515
PM7_Chemical_Potential_ev	-7.446
PM7_Electronigativity_ev	7.446
PM7_Back_Donation_Energy_ev	-1.1835
PM7_Electrophilicity_ev	5.855821292775666
OPENEYE_Name	(2~{S})-2-azaniumyl-5-(5-azaniumylpentylamino)-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NCCCCC[NH3+]
Canonical_SMILES	[NH3+]CCCCCNC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C10H21N3O3/c11-6-2-1-3-7-13-9(14)5-4-8(12)10(15)16/h8H,1-7,11-12H2,(H,13,14)(H,15,16)/p+1/fC10H22N3O3/h11-13H/q+1
InChI_3D	1S/C10H21N3O3/c11-6-2-1-3-7-13-9(14)5-4-8(12)10(15)16/h8H,1-7,11-12H2,(H,13,14)(H,15,16)/p+2/t8-/m0/s1
AuxInfo	1/1/N:5,7,6,4,3,9,8,10,1,2,12,13,11,15,14,16/E:(15,16)/F:m/E:m/rA:38cCCCCCCCCCCNN+N+O-OOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;;s5;s5;s6;s7;s2s4;s1s8;s9;s10;s2;d1;d2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;/rC:;-.634,-3.0981,0;-.5,-.866,0;-1,-1.7321,0;-3.5,.866,0;-2.5,.866,0;-4.5,.866,0;-1.5,.866,0;-5.5,.866,0;-1.5,-2.5981,0;-.5,.866,0;-6.5,.866,0;-2,-3.4641,0;-.634,-4.0981,0;1,0,0;.2321,-2.5981,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-4.5,1.366,0;-4.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-5.5,1.366,0;-5.5,.366,0;-1.933,-2.3481,0;-.25,1.299,0;-6.5,.366,0;-6.5,1.366,0;-7,.866,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.25,-3.8971,0;
Duplicates	ChEBI193053
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193053.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193053.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193053.sdf