CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195633_p0 (108651)

Formula C₁₄H₂₇N₃O₄

MW 301.39

InChIKey LEMAQJDUGZQGKW-JZEDVTDONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 47

Rotat_Bonds 16

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 -0.6

logP 1.4262

PSA 107.53

MR 79.9889

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.88691

PM7_Total_Energy_ev -3825.94234

PM7_Electronic_Energy_ev -28910.78237

PM7_Dipole_Debye 5.24099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.218

PM7_LUMO_Energy_ev 0.638

PM7_COSMO_Area_square_ang 331.6

PM7_COSMO_Volue_cubic_ang 404.6

PM7_Electron_Affinity_ev -0.638

PM7_Ionization_Energy_ev 9.218

PM7_Energy_Gap_ev 9.856

PM7_Global_Hardness_ev 4.928

PM7_Global_Softness_ev 0.20292207792207792

PM7_Chemical_Potential_ev -4.29

PM7_Electronigativity_ev 4.29

PM7_Back_Donation_Energy_ev -1.232

PM7_Electrophilicity_ev 1.867299107142857

OPENEYE_Name 5-[4-(3-acetamidopropylamino)butylamino]-5-oxo-pentanoic acid

SMILES C(=O)(C)NCCCNCCCCNC(=O)CCCC(=O)O

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

InChI 1/C14H27N3O4/c1-12(18)16-11-5-9-15-8-2-3-10-17-13(19)6-4-7-14(20)21/h15H,2-11H2,1H3,(H,16,18)(H,17,19)(H,20,21)/f/h16-17,20H

InChI_3D 1S/C14H27N3O4/c1-12(18)16-11-5-9-15-8-2-3-10-17-13(19)6-4-7-14(20)21/h15H,2-11H2,1H3,(H,16,18)(H,17,19)(H,20,21)

AuxInfo 1/1/N:4,9,8,7,10,5,6,12,14,11,13,1,2,3,17,15,16,18,19,20,21/E:(20,21)/F:4,9,8,7,10,5,6,12,14,11,13,1,2,3,17,15,16,18,19,21,20/rA:48nCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s5s6;;s8;;s8;s9;s10;s10;s1s13;s2s11;s12s14;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;s14;s15;s16;s17;s21;/rC:;7,5.1962,0;11,5.1962,0;-.5,-.866,0;8,5.1962,0;10,5.1962,0;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;11.5,4.3301,0;11.5,6.0622,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;8,5.6962,0;8,4.6962,0;10,4.6962,0;10,5.6962,0;9,5.6962,0;9,4.6962,0;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;12,6.0622,0;

Duplicates ChEBI195633_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195633_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195633_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195633_p0.sdf

Formula	C₁₄H₂₇N₃O₄
MW	301.39
InChIKey	LEMAQJDUGZQGKW-JZEDVTDONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	47
Rotat_Bonds	16
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	-0.6
logP	1.4262
PSA	107.53
MR	79.9889
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.88691
PM7_Total_Energy_ev	-3825.94234
PM7_Electronic_Energy_ev	-28910.78237
PM7_Dipole_Debye	5.24099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.218
PM7_LUMO_Energy_ev	0.638
PM7_COSMO_Area_square_ang	331.6
PM7_COSMO_Volue_cubic_ang	404.6
PM7_Electron_Affinity_ev	-0.638
PM7_Ionization_Energy_ev	9.218
PM7_Energy_Gap_ev	9.856
PM7_Global_Hardness_ev	4.928
PM7_Global_Softness_ev	0.20292207792207792
PM7_Chemical_Potential_ev	-4.29
PM7_Electronigativity_ev	4.29
PM7_Back_Donation_Energy_ev	-1.232
PM7_Electrophilicity_ev	1.867299107142857
OPENEYE_Name	5-[4-(3-acetamidopropylamino)butylamino]-5-oxo-pentanoic acid
SMILES	C(=O)(C)NCCCNCCCCNC(=O)CCCC(=O)O
Canonical_SMILES	O=C(CCCC(=O)O)NCCCCNCCCNC(=O)C
InChI	1/C14H27N3O4/c1-12(18)16-11-5-9-15-8-2-3-10-17-13(19)6-4-7-14(20)21/h15H,2-11H2,1H3,(H,16,18)(H,17,19)(H,20,21)/f/h16-17,20H
InChI_3D	1S/C14H27N3O4/c1-12(18)16-11-5-9-15-8-2-3-10-17-13(19)6-4-7-14(20)21/h15H,2-11H2,1H3,(H,16,18)(H,17,19)(H,20,21)
AuxInfo	1/1/N:4,9,8,7,10,5,6,12,14,11,13,1,2,3,17,15,16,18,19,20,21/E:(20,21)/F:4,9,8,7,10,5,6,12,14,11,13,1,2,3,17,15,16,18,19,21,20/rA:48nCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s5s6;;s8;;s8;s9;s10;s10;s1s13;s2s11;s12s14;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;s14;s15;s16;s17;s21;/rC:;7,5.1962,0;11,5.1962,0;-.5,-.866,0;8,5.1962,0;10,5.1962,0;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;11.5,4.3301,0;11.5,6.0622,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;8,5.6962,0;8,4.6962,0;10,4.6962,0;10,5.6962,0;9,5.6962,0;9,4.6962,0;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;12,6.0622,0;
Duplicates	ChEBI195633_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195633_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195633_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195633_p0.sdf