CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195636_p0 (108655)

Formula C₁₃H₂₅N₃O₄

MW 287.36

InChIKey FFORMIXHQUVZOM-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 -205.23511

PM7_Total_Energy_ev -3675.97445

PM7_Electronic_Energy_ev -24065.12341

PM7_Dipole_Debye 3.30717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev 0.636

PM7_COSMO_Area_square_ang 353.98

PM7_COSMO_Volue_cubic_ang 374.45

PM7_Electron_Affinity_ev -0.636

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 9.908

PM7_Global_Hardness_ev 4.954

PM7_Global_Softness_ev 0.20185708518368994

PM7_Chemical_Potential_ev -4.318

PM7_Electronigativity_ev 4.318

PM7_Back_Donation_Energy_ev -1.2385

PM7_Electrophilicity_ev 1.881825191764231

OPENEYE_Name 4-[4-(3-acetamidopropylamino)butylamino]-4-oxo-butanoic acid

SMILES C(=O)(C)NCCCNCCCCNC(=O)CCC(=O)O

Canonical_SMILES O=C(CCC(=O)O)NCCCCNCCCNC(=O)C

InChI 1/C13H25N3O4/c1-11(17)15-10-4-8-14-7-2-3-9-16-12(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)15-10-4-8-14-7-2-3-9-16-12(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;s1s12;s2s10;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:;7,5.1962,0;10,5.1962,0;-.5,-.866,0;8,5.1962,0;9,5.1962,0;4.5,4.3301,0;3.5,4.3301,0;.5,2.5981,0;5.5,4.3301,0;2.5,4.3301,0;0,1.7321,0;1,3.4641,0;-.5,.866,0;6.5,4.3301,0;1.5,4.3301,0;1,0,0;6.5,6.0622,0;10.5,4.3301,0;10.5,6.0622,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;8,5.6962,0;8,4.6962,0;9,4.6962,0;9,5.6962,0;4.5,4.8301,0;4.5,3.8301,0;3.5,3.8301,0;3.5,4.8301,0;.067,2.8481,0;.933,2.3481,0;5.5,4.8301,0;5.5,3.8301,0;2.5,3.8301,0;2.5,4.8301,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-1,.866,0;6.75,3.8971,0;1.25,4.7631,0;11,6.0622,0;

Duplicates ChEBI195636_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195636_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195636_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195636_p0.sdf

Formula	C₁₃H₂₅N₃O₄
MW	287.36
InChIKey	FFORMIXHQUVZOM-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	-205.23511
PM7_Total_Energy_ev	-3675.97445
PM7_Electronic_Energy_ev	-24065.12341
PM7_Dipole_Debye	3.30717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	0.636
PM7_COSMO_Area_square_ang	353.98
PM7_COSMO_Volue_cubic_ang	374.45
PM7_Electron_Affinity_ev	-0.636
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	9.908
PM7_Global_Hardness_ev	4.954
PM7_Global_Softness_ev	0.20185708518368994
PM7_Chemical_Potential_ev	-4.318
PM7_Electronigativity_ev	4.318
PM7_Back_Donation_Energy_ev	-1.2385
PM7_Electrophilicity_ev	1.881825191764231
OPENEYE_Name	4-[4-(3-acetamidopropylamino)butylamino]-4-oxo-butanoic acid
SMILES	C(=O)(C)NCCCNCCCCNC(=O)CCC(=O)O
Canonical_SMILES	O=C(CCC(=O)O)NCCCCNCCCNC(=O)C
InChI	1/C13H25N3O4/c1-11(17)15-10-4-8-14-7-2-3-9-16-12(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)15-10-4-8-14-7-2-3-9-16-12(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;s1s12;s2s10;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:;7,5.1962,0;10,5.1962,0;-.5,-.866,0;8,5.1962,0;9,5.1962,0;4.5,4.3301,0;3.5,4.3301,0;.5,2.5981,0;5.5,4.3301,0;2.5,4.3301,0;0,1.7321,0;1,3.4641,0;-.5,.866,0;6.5,4.3301,0;1.5,4.3301,0;1,0,0;6.5,6.0622,0;10.5,4.3301,0;10.5,6.0622,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;8,5.6962,0;8,4.6962,0;9,4.6962,0;9,5.6962,0;4.5,4.8301,0;4.5,3.8301,0;3.5,3.8301,0;3.5,4.8301,0;.067,2.8481,0;.933,2.3481,0;5.5,4.8301,0;5.5,3.8301,0;2.5,3.8301,0;2.5,4.8301,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-1,.866,0;6.75,3.8971,0;1.25,4.7631,0;11,6.0622,0;
Duplicates	ChEBI195636_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195636_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195636_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195636_p0.sdf