CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195641_p0 (108665)

Formula C₁₂H₂₅N₃O₃

MW 259.35

InChIKey GIKJHGPPJHQWTA-KJQBJTEXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 14

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.73

logP 1.5582

PSA 104.45

MR 70.0806

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.05097

PM7_Total_Energy_ev -3257.22846

PM7_Electronic_Energy_ev -20680.49329

PM7_Dipole_Debye 5.26884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev 0.754

PM7_COSMO_Area_square_ang 335.87

PM7_COSMO_Volue_cubic_ang 345.54

PM7_Electron_Affinity_ev -0.754

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 9.879

PM7_Global_Hardness_ev 4.9395

PM7_Global_Softness_ev 0.20244964065188784

PM7_Chemical_Potential_ev -4.1855

PM7_Electronigativity_ev 4.1855

PM7_Back_Donation_Energy_ev -1.234875

PM7_Electrophilicity_ev 1.7732979299524243

OPENEYE_Name 5-[3-(4-aminobutylamino)propylamino]-5-oxo-pentanoic acid

SMILES C(=O)(CCCC(=O)O)NCCCNCCCCN

Canonical_SMILES NCCCCNCCCNC(=O)CCCC(=O)O

InChI 1/C12H25N3O3/c13-7-1-2-8-14-9-4-10-15-11(16)5-3-6-12(17)18/h14H,1-10,13H2,(H,15,16)(H,17,18)/f/h15,17H

InChI_3D 1S/C12H25N3O3/c13-7-1-2-8-14-9-4-10-15-11(16)5-3-6-12(17)18/h14H,1-10,13H2,(H,15,16)(H,17,18)

AuxInfo 1/1/N:6,7,5,8,3,4,9,10,12,11,1,2,13,15,14,16,17,18/E:(17,18)/F:6,7,5,8,3,4,9,10,12,11,1,2,13,15,14,16,18,17/rA:43nCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;;s6;;s6;s7;s8;s8;s9;s1s11;s10s12;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-6,-1.7321,0;-5.5,-.866,0;-2.5,.866,0;-6.5,-2.5981,0;-5,0,0;-1.5,.866,0;-3.5,.866,0;-7,-3.4641,0;-.5,.866,0;-4.5,.866,0;1,0,0;-3,-3.4641,0;-1.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.433,-1.4821,0;-5.567,-1.9821,0;-5.067,-1.116,0;-5.933,-.616,0;-2.5,1.366,0;-2.5,.366,0;-6.933,-2.3481,0;-6.067,-2.8481,0;-4.567,-.25,0;-5.433,.25,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-7.5,-3.4641,0;-6.75,-3.8971,0;-.25,1.299,0;-4.75,1.299,0;-1.75,-4.7631,0;

Duplicates ChEBI195641_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195641_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195641_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195641_p0.sdf

Formula	C₁₂H₂₅N₃O₃
MW	259.35
InChIKey	GIKJHGPPJHQWTA-KJQBJTEXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	14
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.73
logP	1.5582
PSA	104.45
MR	70.0806
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.05097
PM7_Total_Energy_ev	-3257.22846
PM7_Electronic_Energy_ev	-20680.49329
PM7_Dipole_Debye	5.26884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	0.754
PM7_COSMO_Area_square_ang	335.87
PM7_COSMO_Volue_cubic_ang	345.54
PM7_Electron_Affinity_ev	-0.754
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	9.879
PM7_Global_Hardness_ev	4.9395
PM7_Global_Softness_ev	0.20244964065188784
PM7_Chemical_Potential_ev	-4.1855
PM7_Electronigativity_ev	4.1855
PM7_Back_Donation_Energy_ev	-1.234875
PM7_Electrophilicity_ev	1.7732979299524243
OPENEYE_Name	5-[3-(4-aminobutylamino)propylamino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCCC(=O)O)NCCCNCCCCN
Canonical_SMILES	NCCCCNCCCNC(=O)CCCC(=O)O
InChI	1/C12H25N3O3/c13-7-1-2-8-14-9-4-10-15-11(16)5-3-6-12(17)18/h14H,1-10,13H2,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C12H25N3O3/c13-7-1-2-8-14-9-4-10-15-11(16)5-3-6-12(17)18/h14H,1-10,13H2,(H,15,16)(H,17,18)
AuxInfo	1/1/N:6,7,5,8,3,4,9,10,12,11,1,2,13,15,14,16,17,18/E:(17,18)/F:6,7,5,8,3,4,9,10,12,11,1,2,13,15,14,16,18,17/rA:43nCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;;s6;;s6;s7;s8;s8;s9;s1s11;s10s12;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s18;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;-6,-1.7321,0;-5.5,-.866,0;-2.5,.866,0;-6.5,-2.5981,0;-5,0,0;-1.5,.866,0;-3.5,.866,0;-7,-3.4641,0;-.5,.866,0;-4.5,.866,0;1,0,0;-3,-3.4641,0;-1.5,-4.3301,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-.567,-1.9821,0;-1.433,-1.4821,0;-6.433,-1.4821,0;-5.567,-1.9821,0;-5.067,-1.116,0;-5.933,-.616,0;-2.5,1.366,0;-2.5,.366,0;-6.933,-2.3481,0;-6.067,-2.8481,0;-4.567,-.25,0;-5.433,.25,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-7.5,-3.4641,0;-6.75,-3.8971,0;-.25,1.299,0;-4.75,1.299,0;-1.75,-4.7631,0;
Duplicates	ChEBI195641_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195641_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195641_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195641_p0.sdf