CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195642_p7 (108668)

Formula C₁₁H₂₄N₃O₃

MW 246.33

InChIKey ACLPELUZTDJWHU-XSHAYKBCNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 13

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.51

logP -1.6661

PSA 110.65

MR 67.789

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.28949

PM7_Total_Energy_ev -3114.62001

PM7_Electronic_Energy_ev -22757.99141

PM7_Dipole_Debye 12.04193

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.021

PM7_LUMO_Energy_ev -2.481

PM7_COSMO_Area_square_ang 264.41

PM7_COSMO_Volue_cubic_ang 308.87

PM7_Electron_Affinity_ev 2.481

PM7_Ionization_Energy_ev 12.021

PM7_Energy_Gap_ev 9.54

PM7_Global_Hardness_ev 4.77

PM7_Global_Softness_ev 0.20964360587002095

PM7_Chemical_Potential_ev -7.251

PM7_Electronigativity_ev 7.251

PM7_Back_Donation_Energy_ev -1.1925

PM7_Electrophilicity_ev 5.511216037735849

OPENEYE_Name 4-[4-(3-azaniumylpropylammonio)butylamino]-4-oxo-butanoate

SMILES C(=O)(CCC(=O)[O-])NCCCC[NH2+]CCC[NH3+]

Canonical_SMILES [NH3+]CCC[NH2+]CCCCNC(=O)CCC(=O)O

InChI 1/C11H23N3O3/c12-6-3-8-13-7-1-2-9-14-10(15)4-5-11(16)17/h13H,1-9,12H2,(H,14,15)(H,16,17)/p+1/fC11H24N3O3/h12-14H/q+1

InChI_3D 1S/C11H23N3O3/c12-6-3-8-13-7-1-2-9-14-10(15)4-5-11(16)17/h13H,1-9,12H2,(H,14,15)(H,16,17)/p+2

AuxInfo 1/1/N:6,5,7,3,4,10,9,11,8,1,2,12,14,13,15,16,17/E:(16,17)/F:m/E:m/rA:41nCCCCCCCCCCCN+NN+OOO-HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;;s5;s6;s7;s7;s10;s1s8;s9s11;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s12;s14;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;.5,2.5981,0;1,3.4641,0;3,6.9282,0;0,1.7321,0;1.5,4.3301,0;3.5,7.7942,0;2.5,6.0622,0;4,8.6603,0;-.5,.866,0;2,5.1962,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;3.067,8.0442,0;3.933,7.5442,0;2.933,5.8122,0;2.067,6.3122,0;3.567,8.9103,0;4.433,8.4103,0;-1,.866,0;1.567,5.4462,0;4.25,9.0933,0;2.433,4.9462,0;

Duplicates ChEBI195642_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195642_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195642_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195642_p7.sdf

Formula	C₁₁H₂₄N₃O₃
MW	246.33
InChIKey	ACLPELUZTDJWHU-XSHAYKBCNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	13
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.51
logP	-1.6661
PSA	110.65
MR	67.789
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.28949
PM7_Total_Energy_ev	-3114.62001
PM7_Electronic_Energy_ev	-22757.99141
PM7_Dipole_Debye	12.04193
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.021
PM7_LUMO_Energy_ev	-2.481
PM7_COSMO_Area_square_ang	264.41
PM7_COSMO_Volue_cubic_ang	308.87
PM7_Electron_Affinity_ev	2.481
PM7_Ionization_Energy_ev	12.021
PM7_Energy_Gap_ev	9.54
PM7_Global_Hardness_ev	4.77
PM7_Global_Softness_ev	0.20964360587002095
PM7_Chemical_Potential_ev	-7.251
PM7_Electronigativity_ev	7.251
PM7_Back_Donation_Energy_ev	-1.1925
PM7_Electrophilicity_ev	5.511216037735849
OPENEYE_Name	4-[4-(3-azaniumylpropylammonio)butylamino]-4-oxo-butanoate
SMILES	C(=O)(CCC(=O)[O-])NCCCC[NH2+]CCC[NH3+]
Canonical_SMILES	[NH3+]CCC[NH2+]CCCCNC(=O)CCC(=O)O
InChI	1/C11H23N3O3/c12-6-3-8-13-7-1-2-9-14-10(15)4-5-11(16)17/h13H,1-9,12H2,(H,14,15)(H,16,17)/p+1/fC11H24N3O3/h12-14H/q+1
InChI_3D	1S/C11H23N3O3/c12-6-3-8-13-7-1-2-9-14-10(15)4-5-11(16)17/h13H,1-9,12H2,(H,14,15)(H,16,17)/p+2
AuxInfo	1/1/N:6,5,7,3,4,10,9,11,8,1,2,12,14,13,15,16,17/E:(16,17)/F:m/E:m/rA:41nCCCCCCCCCCCN+NN+OOO-HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;;s5;;s5;s6;s7;s7;s10;s1s8;s9s11;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s12;s14;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;.5,2.5981,0;1,3.4641,0;3,6.9282,0;0,1.7321,0;1.5,4.3301,0;3.5,7.7942,0;2.5,6.0622,0;4,8.6603,0;-.5,.866,0;2,5.1962,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;3.433,6.6782,0;2.567,7.1782,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;3.067,8.0442,0;3.933,7.5442,0;2.933,5.8122,0;2.067,6.3122,0;3.567,8.9103,0;4.433,8.4103,0;-1,.866,0;1.567,5.4462,0;4.25,9.0933,0;2.433,4.9462,0;
Duplicates	ChEBI195642_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195642_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195642_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195642_p7.sdf