CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195637_p7 (108658)

Formula C₁₃H₂₅N₃O₄

MW 287.36

InChIKey PFPFKHPOGCUVHV-RVQYIEHVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 15

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP -0.381

PSA 112.11

MR 76.4396

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.30273

PM7_Total_Energy_ev -3675.41569

PM7_Electronic_Energy_ev -26977.3807

PM7_Dipole_Debye 6.6338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.311

PM7_LUMO_Energy_ev 0.491

PM7_COSMO_Area_square_ang 316.32

PM7_COSMO_Volue_cubic_ang 364.68

PM7_Electron_Affinity_ev -0.491

PM7_Ionization_Energy_ev 9.311

PM7_Energy_Gap_ev 9.802

PM7_Global_Hardness_ev 4.901

PM7_Global_Softness_ev 0.20403999183840033

PM7_Chemical_Potential_ev -4.41

PM7_Electronigativity_ev 4.41

PM7_Back_Donation_Energy_ev -1.22525

PM7_Electrophilicity_ev 1.9840950826361967

OPENEYE_Name 4-[3-(4-acetamidobutylammonio)propylamino]-4-oxo-butanoate

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

Canonical_SMILES O=C(CCC(=O)O)NCCC[NH2+]CCCCNC(=O)C

InChI 1/C13H25N3O4/c1-11(17)15-9-3-2-7-14-8-4-10-16-12(18)5-6-13(19)20/h14H,2-10H2,1H3,(H,15,17)(H,16,18)(H,19,20)/f/h14-16H

InChI_3D 1S/C13H25N3O4/c1-11(17)15-9-3-2-7-14-8-4-10-16-12(18)5-6-13(19)20/h14H,2-10H2,1H3,(H,15,17)(H,16,18)(H,19,20)/p+1

AuxInfo 1/1/N:4,8,7,9,5,6,11,13,10,12,1,2,3,16,14,15,17,18,19,20/E:(19,20)/F:m/E:m/rA:45nCCCCCCCCCCCCCNNN+OOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s5;;s7;;s7;s8;s9;s9;s1s10;s2s12;s11s13;d1;d2;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;/rC:;3.5,9.5263,0;5,12.1244,0;-.5,-.866,0;4,10.3923,0;4.5,11.2583,0;.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;-.5,.866,0;4,8.6603,0;2,5.1962,0;1,0,0;2.5,9.5263,0;6,12.1244,0;4.5,12.9904,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;3.567,10.6423,0;4.433,10.1423,0;4.933,11.0083,0;4.067,11.5083,0;.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;-1,.866,0;4.5,8.6603,0;1.567,5.4462,0;2.433,4.9462,0;

Duplicates ChEBI195637_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195637_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195637_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195637_p7.sdf

Formula	C₁₃H₂₅N₃O₄
MW	287.36
InChIKey	PFPFKHPOGCUVHV-RVQYIEHVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	15
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	-0.381
PSA	112.11
MR	76.4396
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.30273
PM7_Total_Energy_ev	-3675.41569
PM7_Electronic_Energy_ev	-26977.3807
PM7_Dipole_Debye	6.6338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.311
PM7_LUMO_Energy_ev	0.491
PM7_COSMO_Area_square_ang	316.32
PM7_COSMO_Volue_cubic_ang	364.68
PM7_Electron_Affinity_ev	-0.491
PM7_Ionization_Energy_ev	9.311
PM7_Energy_Gap_ev	9.802
PM7_Global_Hardness_ev	4.901
PM7_Global_Softness_ev	0.20403999183840033
PM7_Chemical_Potential_ev	-4.41
PM7_Electronigativity_ev	4.41
PM7_Back_Donation_Energy_ev	-1.22525
PM7_Electrophilicity_ev	1.9840950826361967
OPENEYE_Name	4-[3-(4-acetamidobutylammonio)propylamino]-4-oxo-butanoate
SMILES	C(=O)(C)NCCCC[NH2+]CCCNC(=O)CCC(=O)[O-]
Canonical_SMILES	O=C(CCC(=O)O)NCCC[NH2+]CCCCNC(=O)C
InChI	1/C13H25N3O4/c1-11(17)15-9-3-2-7-14-8-4-10-16-12(18)5-6-13(19)20/h14H,2-10H2,1H3,(H,15,17)(H,16,18)(H,19,20)/f/h14-16H
InChI_3D	1S/C13H25N3O4/c1-11(17)15-9-3-2-7-14-8-4-10-16-12(18)5-6-13(19)20/h14H,2-10H2,1H3,(H,15,17)(H,16,18)(H,19,20)/p+1
AuxInfo	1/1/N:4,8,7,9,5,6,11,13,10,12,1,2,3,16,14,15,17,18,19,20/E:(19,20)/F:m/E:m/rA:45nCCCCCCCCCCCCCNNN+OOOO-HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s5;;s7;;s7;s8;s9;s9;s1s10;s2s12;s11s13;d1;d2;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;/rC:;3.5,9.5263,0;5,12.1244,0;-.5,-.866,0;4,10.3923,0;4.5,11.2583,0;.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;-.5,.866,0;4,8.6603,0;2,5.1962,0;1,0,0;2.5,9.5263,0;6,12.1244,0;4.5,12.9904,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;3.567,10.6423,0;4.433,10.1423,0;4.933,11.0083,0;4.067,11.5083,0;.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;-1,.866,0;4.5,8.6603,0;1.567,5.4462,0;2.433,4.9462,0;
Duplicates	ChEBI195637_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195637_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195637_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195637_p7.sdf