CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50431_p7 (14403)

Formula C₁₆H₃₀N₄O₇

MW 390.44

InChIKey MMTPETIUERTJQL-JLGFQASFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 21

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.52

logP -0.6236

PSA 175.12

MR 95.4156

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -277.11494

PM7_Total_Energy_ev -5181.56238

PM7_Electronic_Energy_ev -44083.81289

PM7_Dipole_Debye 2.79483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.415

PM7_LUMO_Energy_ev 0.045

PM7_COSMO_Area_square_ang 371.26

PM7_COSMO_Volue_cubic_ang 480.63

PM7_Electron_Affinity_ev -0.045

PM7_Ionization_Energy_ev 9.415

PM7_Energy_Gap_ev 9.46

PM7_Global_Hardness_ev 4.73

PM7_Global_Softness_ev 0.21141649048625794

PM7_Chemical_Potential_ev -4.685

PM7_Electronigativity_ev 4.685

PM7_Back_Donation_Energy_ev -1.1825

PM7_Electrophilicity_ev 2.3202140591966174

OPENEYE_Name 4-[4-[[4-[4-azaniumylbutyl(hydroxy)amino]-4-oxo-butanoyl]amino]butyl-hydroxy-amino]-4-oxo-butanoate

SMILES C(=O)(CCC(=O)N(CCCC[NH3+])O)NCCCCN(C(=O)CCC(=O)[O-])O

Canonical_SMILES [NH3+]CCCCN(C(=O)CCC(=O)NCCCCN(C(=O)CCC(=O)O)O)O

InChI 1/C16H30N4O7/c17-9-1-3-11-19(26)14(22)6-5-13(21)18-10-2-4-12-20(27)15(23)7-8-16(24)25/h26-27H,1-12,17H2,(H,18,21)(H,24,25)/f/h17-18H

InChI_3D 1S/C16H30N4O7/c17-9-1-3-11-19(26)14(22)6-5-13(21)18-10-2-4-12-20(27)15(23)7-8-16(24)25/h26-27H,1-12,17H2,(H,18,21)(H,24,25)/p+1

AuxInfo 1/1/N:9,10,11,12,5,6,7,8,13,14,15,16,1,2,3,4,17,18,19,20,21,22,23,24,25,26,27/E:(24,25)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCN+NNNOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s4s7;;;s9;s10;s9;s10;s11;s12;s13;s1s14;s2s15;s3s16;d1;d2;d3;d4;s4;s19;s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s26;s27;s17;/rC:;-1.5,-2.5981,0;3,5.1962,0;4.5,2.5981,0;-.5,-.866,0;-1,-1.7321,0;3.5,4.3301,0;4,3.4641,0;-2.5,-6.0622,0;.5,2.5981,0;-2,-5.1962,0;1,3.4641,0;-3,-6.9282,0;0,1.7321,0;-1.5,-4.3301,0;1.5,4.3301,0;-3.5,-7.7942,0;-.5,.866,0;-1,-3.4641,0;2,5.1962,0;1,0,0;-2.5,-2.5981,0;3.5,6.0622,0;4,1.7321,0;5.5,2.5981,0;0,-3.4641,0;1.5,6.0622,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;3.933,4.5801,0;3.067,4.0801,0;3.567,3.2141,0;4.433,3.7141,0;-2.933,-5.8122,0;-2.067,-6.3122,0;.933,2.3481,0;.067,2.8481,0;-1.567,-5.4462,0;-2.433,-4.9462,0;.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;1.067,4.5801,0;1.933,4.0801,0;-3.933,-7.5442,0;-3.067,-8.0442,0;-1,.866,0;.25,-3.8971,0;1,6.0622,0;-3.75,-8.2272,0;

Duplicates ChEBI50431_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50431_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50431_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50431_p7.sdf

Formula	C₁₆H₃₀N₄O₇
MW	390.44
InChIKey	MMTPETIUERTJQL-JLGFQASFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	21
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.52
logP	-0.6236
PSA	175.12
MR	95.4156
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-277.11494
PM7_Total_Energy_ev	-5181.56238
PM7_Electronic_Energy_ev	-44083.81289
PM7_Dipole_Debye	2.79483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.415
PM7_LUMO_Energy_ev	0.045
PM7_COSMO_Area_square_ang	371.26
PM7_COSMO_Volue_cubic_ang	480.63
PM7_Electron_Affinity_ev	-0.045
PM7_Ionization_Energy_ev	9.415
PM7_Energy_Gap_ev	9.46
PM7_Global_Hardness_ev	4.73
PM7_Global_Softness_ev	0.21141649048625794
PM7_Chemical_Potential_ev	-4.685
PM7_Electronigativity_ev	4.685
PM7_Back_Donation_Energy_ev	-1.1825
PM7_Electrophilicity_ev	2.3202140591966174
OPENEYE_Name	4-[4-[[4-[4-azaniumylbutyl(hydroxy)amino]-4-oxo-butanoyl]amino]butyl-hydroxy-amino]-4-oxo-butanoate
SMILES	C(=O)(CCC(=O)N(CCCC[NH3+])O)NCCCCN(C(=O)CCC(=O)[O-])O
Canonical_SMILES	[NH3+]CCCCN(C(=O)CCC(=O)NCCCCN(C(=O)CCC(=O)O)O)O
InChI	1/C16H30N4O7/c17-9-1-3-11-19(26)14(22)6-5-13(21)18-10-2-4-12-20(27)15(23)7-8-16(24)25/h26-27H,1-12,17H2,(H,18,21)(H,24,25)/f/h17-18H
InChI_3D	1S/C16H30N4O7/c17-9-1-3-11-19(26)14(22)6-5-13(21)18-10-2-4-12-20(27)15(23)7-8-16(24)25/h26-27H,1-12,17H2,(H,18,21)(H,24,25)/p+1
AuxInfo	1/1/N:9,10,11,12,5,6,7,8,13,14,15,16,1,2,3,4,17,18,19,20,21,22,23,24,25,26,27/E:(24,25)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCN+NNNOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3;s4s7;;;s9;s10;s9;s10;s11;s12;s13;s1s14;s2s15;s3s16;d1;d2;d3;d4;s4;s19;s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s26;s27;s17;/rC:;-1.5,-2.5981,0;3,5.1962,0;4.5,2.5981,0;-.5,-.866,0;-1,-1.7321,0;3.5,4.3301,0;4,3.4641,0;-2.5,-6.0622,0;.5,2.5981,0;-2,-5.1962,0;1,3.4641,0;-3,-6.9282,0;0,1.7321,0;-1.5,-4.3301,0;1.5,4.3301,0;-3.5,-7.7942,0;-.5,.866,0;-1,-3.4641,0;2,5.1962,0;1,0,0;-2.5,-2.5981,0;3.5,6.0622,0;4,1.7321,0;5.5,2.5981,0;0,-3.4641,0;1.5,6.0622,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;3.933,4.5801,0;3.067,4.0801,0;3.567,3.2141,0;4.433,3.7141,0;-2.933,-5.8122,0;-2.067,-6.3122,0;.933,2.3481,0;.067,2.8481,0;-1.567,-5.4462,0;-2.433,-4.9462,0;.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;1.067,4.5801,0;1.933,4.0801,0;-3.933,-7.5442,0;-3.067,-8.0442,0;-1,.866,0;.25,-3.8971,0;1,6.0622,0;-3.75,-8.2272,0;
Duplicates	ChEBI50431_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50431_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50431_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50431_p7.sdf