CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195641_p7 (108666)

Formula C₁₂H₂₆N₃O₃

MW 260.36

InChIKey GIKJHGPPJHQWTA-HXDMRCAYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 14

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.02

logP -1.276

PSA 110.65

MR 72.596

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.27982

PM7_Total_Energy_ev -3264.69025

PM7_Electronic_Energy_ev -24762.20156

PM7_Dipole_Debye 7.43035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.217

PM7_LUMO_Energy_ev -2.618

PM7_COSMO_Area_square_ang 278.71

PM7_COSMO_Volue_cubic_ang 332.17

PM7_Electron_Affinity_ev 2.618

PM7_Ionization_Energy_ev 12.217

PM7_Energy_Gap_ev 9.599

PM7_Global_Hardness_ev 4.7995

PM7_Global_Softness_ev 0.20835503698301908

PM7_Chemical_Potential_ev -7.4175

PM7_Electronigativity_ev 7.4175

PM7_Back_Donation_Energy_ev -1.199875

PM7_Electrophilicity_ev 5.731774794249401

OPENEYE_Name 5-[3-(4-azaniumylbutylammonio)propylamino]-5-oxo-pentanoate

SMILES C(=O)(CCCC(=O)[O-])NCCC[NH2+]CCCC[NH3+]

Canonical_SMILES [NH3+]CCCC[NH2+]CCCNC(=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)/p+1/fC12H26N3O3/h13-15H/q+1

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)/p+2

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:m/E:m/rA:44nCCCCCCCCCCCCN+NN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s13;s15;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;3,6.9282,0;2.5,6.0622,0;.5,2.5981,0;3.5,7.7942,0;2,5.1962,0;0,1.7321,0;1,3.4641,0;4,8.6603,0;-.5,.866,0;1.5,4.3301,0;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;2.567,7.1782,0;3.433,6.6782,0;2.933,5.8122,0;2.067,6.3122,0;.067,2.8481,0;.933,2.3481,0;3.067,8.0442,0;3.933,7.5442,0;2.433,4.9462,0;1.567,5.4462,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;3.567,8.9103,0;4.433,8.4103,0;-1,.866,0;1.933,4.0801,0;4.25,9.0933,0;1.067,4.5801,0;

Duplicates ChEBI195641_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195641_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195641_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195641_p7.sdf

Formula	C₁₂H₂₆N₃O₃
MW	260.36
InChIKey	GIKJHGPPJHQWTA-HXDMRCAYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	14
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.02
logP	-1.276
PSA	110.65
MR	72.596
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.27982
PM7_Total_Energy_ev	-3264.69025
PM7_Electronic_Energy_ev	-24762.20156
PM7_Dipole_Debye	7.43035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.217
PM7_LUMO_Energy_ev	-2.618
PM7_COSMO_Area_square_ang	278.71
PM7_COSMO_Volue_cubic_ang	332.17
PM7_Electron_Affinity_ev	2.618
PM7_Ionization_Energy_ev	12.217
PM7_Energy_Gap_ev	9.599
PM7_Global_Hardness_ev	4.7995
PM7_Global_Softness_ev	0.20835503698301908
PM7_Chemical_Potential_ev	-7.4175
PM7_Electronigativity_ev	7.4175
PM7_Back_Donation_Energy_ev	-1.199875
PM7_Electrophilicity_ev	5.731774794249401
OPENEYE_Name	5-[3-(4-azaniumylbutylammonio)propylamino]-5-oxo-pentanoate
SMILES	C(=O)(CCCC(=O)[O-])NCCC[NH2+]CCCC[NH3+]
Canonical_SMILES	[NH3+]CCCC[NH2+]CCCNC(=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)/p+1/fC12H26N3O3/h13-15H/q+1
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)/p+2
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:m/E:m/rA:44nCCCCCCCCCCCCN+NN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHH/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;s13;s15;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;3,6.9282,0;2.5,6.0622,0;.5,2.5981,0;3.5,7.7942,0;2,5.1962,0;0,1.7321,0;1,3.4641,0;4,8.6603,0;-.5,.866,0;1.5,4.3301,0;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;2.567,7.1782,0;3.433,6.6782,0;2.933,5.8122,0;2.067,6.3122,0;.067,2.8481,0;.933,2.3481,0;3.067,8.0442,0;3.933,7.5442,0;2.433,4.9462,0;1.567,5.4462,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;3.567,8.9103,0;4.433,8.4103,0;-1,.866,0;1.933,4.0801,0;4.25,9.0933,0;1.067,4.5801,0;
Duplicates	ChEBI195641_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195641_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195641_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195641_p7.sdf