CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195640_p0 (108663)

Formula C₁₂H₂₅N₃O₃

MW 259.35

InChIKey UQHFOGKVPDNPGV-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 -157.54071

PM7_Total_Energy_ev -3257.33631

PM7_Electronic_Energy_ev -20695.99363

PM7_Dipole_Debye 4.71129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev 0.753

PM7_COSMO_Area_square_ang 335.63

PM7_COSMO_Volue_cubic_ang 345.53

PM7_Electron_Affinity_ev -0.753

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 9.987

PM7_Global_Hardness_ev 4.9935

PM7_Global_Softness_ev 0.20026033843997196

PM7_Chemical_Potential_ev -4.2405

PM7_Electronigativity_ev 4.2405

PM7_Back_Donation_Energy_ev -1.248375

PM7_Electrophilicity_ev 1.800524707119255

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

SMILES C(=O)(CCCC(=O)O)NCCCCNCCCN

Canonical_SMILES NCCCNCCCCNC(=O)CCCC(=O)O

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

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

AuxInfo 1/1/N:7,6,5,8,3,4,11,10,12,9,1,2,13,15,14,16,17,18/E:(17,18)/F:7,6,5,8,3,4,11,10,12,9,1,2,13,15,14,16,18,17/rA:43nCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;;s6;;s6;s7;s8;s8;s11;s1s9;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;.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;0,8.6603,0;-.5,.866,0;2,5.1962,0;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;.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;-.5,8.6603,0;.25,9.0933,0;-1,.866,0;2.5,5.1962,0;-1.75,-4.7631,0;

Duplicates ChEBI195640_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195640_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195640_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195640_p0.sdf

Formula	C₁₂H₂₅N₃O₃
MW	259.35
InChIKey	UQHFOGKVPDNPGV-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	-157.54071
PM7_Total_Energy_ev	-3257.33631
PM7_Electronic_Energy_ev	-20695.99363
PM7_Dipole_Debye	4.71129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	0.753
PM7_COSMO_Area_square_ang	335.63
PM7_COSMO_Volue_cubic_ang	345.53
PM7_Electron_Affinity_ev	-0.753
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	9.987
PM7_Global_Hardness_ev	4.9935
PM7_Global_Softness_ev	0.20026033843997196
PM7_Chemical_Potential_ev	-4.2405
PM7_Electronigativity_ev	4.2405
PM7_Back_Donation_Energy_ev	-1.248375
PM7_Electrophilicity_ev	1.800524707119255
OPENEYE_Name	5-[4-(3-aminopropylamino)butylamino]-5-oxo-pentanoic acid
SMILES	C(=O)(CCCC(=O)O)NCCCCNCCCN
Canonical_SMILES	NCCCNCCCCNC(=O)CCCC(=O)O
InChI	1/C12H25N3O3/c13-7-4-9-14-8-1-2-10-15-11(16)5-3-6-12(17)18/h14H,1-10,13H2,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C12H25N3O3/c13-7-4-9-14-8-1-2-10-15-11(16)5-3-6-12(17)18/h14H,1-10,13H2,(H,15,16)(H,17,18)
AuxInfo	1/1/N:7,6,5,8,3,4,11,10,12,9,1,2,13,15,14,16,17,18/E:(17,18)/F:7,6,5,8,3,4,11,10,12,9,1,2,13,15,14,16,18,17/rA:43nCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3s4;;s6;;s6;s7;s8;s8;s11;s1s9;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;.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;0,8.6603,0;-.5,.866,0;2,5.1962,0;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;.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;-.5,8.6603,0;.25,9.0933,0;-1,.866,0;2.5,5.1962,0;-1.75,-4.7631,0;
Duplicates	ChEBI195640_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195640_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195640_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195640_p0.sdf