CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50431_p0 (14402)

Formula C₁₆H₃₀N₄O₇

MW 390.44

InChIKey MMTPETIUERTJQL-VIPGNQIUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 56

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 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.23

logP 0.7935

PSA 173.5

MR 94.1579

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.85174

PM7_Total_Energy_ev -5181.6609

PM7_Electronic_Energy_ev -38095.53831

PM7_Dipole_Debye 2.87831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.602

PM7_LUMO_Energy_ev 0.098

PM7_COSMO_Area_square_ang 451.24

PM7_COSMO_Volue_cubic_ang 482.97

PM7_Electron_Affinity_ev -0.098

PM7_Ionization_Energy_ev 9.602

PM7_Energy_Gap_ev 9.7

PM7_Global_Hardness_ev 4.85

PM7_Global_Softness_ev 0.20618556701030927

PM7_Chemical_Potential_ev -4.752

PM7_Electronigativity_ev 4.752

PM7_Back_Donation_Energy_ev -1.2125

PM7_Electrophilicity_ev 2.3279901030927834

OPENEYE_Name 4-[4-[[4-[4-aminobutyl(hydroxy)amino]-4-oxo-butanoyl]amino]butyl-hydroxy-amino]-4-oxo-butanoic acid

SMILES C(=O)(CCC(=O)N(CCCCN)O)NCCCCN(C(=O)CCC(=O)O)O

Canonical_SMILES NCCCCN(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/h18,24H

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)

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:9,10,11,12,5,6,7,8,13,14,15,16,1,2,3,4,17,18,19,20,21,22,23,25,24,26,27/rA:57nCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;s27;/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,-3.4641,0;.5,2.5981,0;1,-3.4641,0;1,3.4641,0;3,-3.4641,0;0,1.7321,0;0,-3.4641,0;1.5,4.3301,0;4,-3.4641,0;-.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;-1.5,-4.3301,0;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,-2.9641,0;2,-3.9641,0;.933,2.3481,0;.067,2.8481,0;1,-3.9641,0;1,-2.9641,0;.567,3.7141,0;1.433,3.2141,0;3,-2.9641,0;3,-3.9641,0;.433,1.4821,0;-.433,1.9821,0;0,-3.9641,0;0,-2.9641,0;1.067,4.5801,0;1.933,4.0801,0;4.25,-3.0311,0;4.25,-3.8971,0;-1,.866,0;5.75,2.1651,0;-1.25,-4.7631,0;1,6.0622,0;

Duplicates ChEBI50431_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50431_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50431_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50431_p0.sdf

Formula	C₁₆H₃₀N₄O₇
MW	390.44
InChIKey	MMTPETIUERTJQL-VIPGNQIUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	56
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	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.23
logP	0.7935
PSA	173.5
MR	94.1579
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.85174
PM7_Total_Energy_ev	-5181.6609
PM7_Electronic_Energy_ev	-38095.53831
PM7_Dipole_Debye	2.87831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.602
PM7_LUMO_Energy_ev	0.098
PM7_COSMO_Area_square_ang	451.24
PM7_COSMO_Volue_cubic_ang	482.97
PM7_Electron_Affinity_ev	-0.098
PM7_Ionization_Energy_ev	9.602
PM7_Energy_Gap_ev	9.7
PM7_Global_Hardness_ev	4.85
PM7_Global_Softness_ev	0.20618556701030927
PM7_Chemical_Potential_ev	-4.752
PM7_Electronigativity_ev	4.752
PM7_Back_Donation_Energy_ev	-1.2125
PM7_Electrophilicity_ev	2.3279901030927834
OPENEYE_Name	4-[4-[[4-[4-aminobutyl(hydroxy)amino]-4-oxo-butanoyl]amino]butyl-hydroxy-amino]-4-oxo-butanoic acid
SMILES	C(=O)(CCC(=O)N(CCCCN)O)NCCCCN(C(=O)CCC(=O)O)O
Canonical_SMILES	NCCCCN(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/h18,24H
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)
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:9,10,11,12,5,6,7,8,13,14,15,16,1,2,3,4,17,18,19,20,21,22,23,25,24,26,27/rA:57nCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;s26;s27;/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,-3.4641,0;.5,2.5981,0;1,-3.4641,0;1,3.4641,0;3,-3.4641,0;0,1.7321,0;0,-3.4641,0;1.5,4.3301,0;4,-3.4641,0;-.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;-1.5,-4.3301,0;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,-2.9641,0;2,-3.9641,0;.933,2.3481,0;.067,2.8481,0;1,-3.9641,0;1,-2.9641,0;.567,3.7141,0;1.433,3.2141,0;3,-2.9641,0;3,-3.9641,0;.433,1.4821,0;-.433,1.9821,0;0,-3.9641,0;0,-2.9641,0;1.067,4.5801,0;1.933,4.0801,0;4.25,-3.0311,0;4.25,-3.8971,0;-1,.866,0;5.75,2.1651,0;-1.25,-4.7631,0;1,6.0622,0;
Duplicates	ChEBI50431_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50431_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50431_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50431_p0.sdf