CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195637_p0 (108657)

Formula C₁₃H₂₅N₃O₄

MW 287.36

InChIKey PFPFKHPOGCUVHV-KAWPVFOWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 44

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 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.09

logP 1.0361

PSA 107.53

MR 75.1819

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.35389

PM7_Total_Energy_ev -3675.97977

PM7_Electronic_Energy_ev -24066.84308

PM7_Dipole_Debye 3.35545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.299

PM7_LUMO_Energy_ev 0.69

PM7_COSMO_Area_square_ang 353.7

PM7_COSMO_Volue_cubic_ang 374.05

PM7_Electron_Affinity_ev -0.69

PM7_Ionization_Energy_ev 9.299

PM7_Energy_Gap_ev 9.989

PM7_Global_Hardness_ev 4.9945

PM7_Global_Softness_ev 0.20022024226649315

PM7_Chemical_Potential_ev -4.3045

PM7_Electronigativity_ev 4.3045

PM7_Back_Donation_Energy_ev -1.248625

PM7_Electrophilicity_ev 1.8549124286715386

OPENEYE_Name 4-[3-(4-acetamidobutylamino)propylamino]-4-oxo-butanoic acid

SMILES C(=O)(C)NCCCCNCCCNC(=O)CCC(=O)O

Canonical_SMILES O=C(CCC(=O)O)NCCCNCCCCNC(=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/h15-16,19H

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)

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:4,8,7,9,5,6,11,13,10,12,1,2,3,16,14,15,17,18,20,19/rA:45nCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:;-1,8.6603,0;-2.5,11.2583,0;-.5,-.866,0;-1.5,9.5263,0;-2,10.3923,0;.5,2.5981,0;1,3.4641,0;1,6.9282,0;0,1.7321,0;1.5,4.3301,0;.5,7.7942,0;1.5,6.0622,0;-.5,.866,0;0,8.6603,0;2,5.1962,0;1,0,0;-1.5,7.7942,0;-2,12.1244,0;-3.5,11.2583,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.933,9.2763,0;-1.067,9.7763,0;-1.567,10.6423,0;-2.433,10.1423,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;1.433,7.1782,0;.567,6.6782,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;.067,7.5442,0;.933,8.0442,0;1.933,6.3122,0;1.067,5.8122,0;-1,.866,0;.25,9.0933,0;2.5,5.1962,0;-3.75,11.6913,0;

Duplicates ChEBI195637_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195637_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195637_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195637_p0.sdf

Formula	C₁₃H₂₅N₃O₄
MW	287.36
InChIKey	PFPFKHPOGCUVHV-KAWPVFOWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	44
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	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.09
logP	1.0361
PSA	107.53
MR	75.1819
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.35389
PM7_Total_Energy_ev	-3675.97977
PM7_Electronic_Energy_ev	-24066.84308
PM7_Dipole_Debye	3.35545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.299
PM7_LUMO_Energy_ev	0.69
PM7_COSMO_Area_square_ang	353.7
PM7_COSMO_Volue_cubic_ang	374.05
PM7_Electron_Affinity_ev	-0.69
PM7_Ionization_Energy_ev	9.299
PM7_Energy_Gap_ev	9.989
PM7_Global_Hardness_ev	4.9945
PM7_Global_Softness_ev	0.20022024226649315
PM7_Chemical_Potential_ev	-4.3045
PM7_Electronigativity_ev	4.3045
PM7_Back_Donation_Energy_ev	-1.248625
PM7_Electrophilicity_ev	1.8549124286715386
OPENEYE_Name	4-[3-(4-acetamidobutylamino)propylamino]-4-oxo-butanoic acid
SMILES	C(=O)(C)NCCCCNCCCNC(=O)CCC(=O)O
Canonical_SMILES	O=C(CCC(=O)O)NCCCNCCCCNC(=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/h15-16,19H
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)
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:4,8,7,9,5,6,11,13,10,12,1,2,3,16,14,15,17,18,20,19/rA:45nCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:;-1,8.6603,0;-2.5,11.2583,0;-.5,-.866,0;-1.5,9.5263,0;-2,10.3923,0;.5,2.5981,0;1,3.4641,0;1,6.9282,0;0,1.7321,0;1.5,4.3301,0;.5,7.7942,0;1.5,6.0622,0;-.5,.866,0;0,8.6603,0;2,5.1962,0;1,0,0;-1.5,7.7942,0;-2,12.1244,0;-3.5,11.2583,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-1.933,9.2763,0;-1.067,9.7763,0;-1.567,10.6423,0;-2.433,10.1423,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;1.433,7.1782,0;.567,6.6782,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;1.933,4.0801,0;.067,7.5442,0;.933,8.0442,0;1.933,6.3122,0;1.067,5.8122,0;-1,.866,0;.25,9.0933,0;2.5,5.1962,0;-3.75,11.6913,0;
Duplicates	ChEBI195637_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195637_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195637_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195637_p0.sdf