CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186265_m2_s0_p0 (2528103)

Formula C₁₀H₂₃N₃O₂

MW 217.31

InChIKey IGKTXUUNULPACT-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 11

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 5

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.77

logP 1.6886

PSA 101.37

MR 60.1723

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.95204

PM7_Total_Energy_ev -2688.75745

PM7_Electronic_Energy_ev -16276.92713

PM7_Dipole_Debye 4.99419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev 0.582

PM7_COSMO_Area_square_ang 290.81

PM7_COSMO_Volue_cubic_ang 297.72

PM7_Electron_Affinity_ev -0.582

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 9.541

PM7_Global_Hardness_ev 4.7705

PM7_Global_Softness_ev 0.2096216329525207

PM7_Chemical_Potential_ev -4.1885

PM7_Electronigativity_ev 4.1885

PM7_Back_Donation_Energy_ev -1.192625

PM7_Electrophilicity_ev 1.8387519390001048

OPENEYE_Name (3~{R})-3-amino-6-(4-aminobutylamino)hexanoic acid

SMILES C(=O)(CC(CCCNCCCCN)N)O

Canonical_SMILES NCCCCNCCC[C@H](CC(=O)O)N

InChI 1/C10H23N3O2/c11-5-1-2-6-13-7-3-4-9(12)8-10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/f/h14H

InChI_3D 1S/C10H23N3O2/c11-5-1-2-6-13-7-3-4-9(12)8-10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/t9-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,8,9,2,10,1,11,12,13,14,15/E:(14,15)/F:3,4,5,6,7,8,9,2,10,1,11,12,13,15,14/rA:38cCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s3;s4;s5;s2s6;s7;s10;s8s9;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s15;/rC:;-.5,-.866,0;-6,-5.1962,0;-5,-5.1962,0;-2,-3.4641,0;-1.5,-2.5981,0;-7,-5.1962,0;-4,-5.1962,0;-2.5,-4.3301,0;-1,-1.7321,0;-8,-5.1962,0;-.134,-2.2321,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-6,-5.6962,0;-6,-4.6962,0;-5,-4.6962,0;-5,-5.6962,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-7,-5.6962,0;-7,-4.6962,0;-4,-4.6962,0;-4,-5.6962,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-8.25,-5.6292,0;-8.25,-4.7631,0;.299,-1.9821,0;-.134,-2.7321,0;-2.75,-5.6292,0;-.25,1.299,0;

Duplicates CHEMBL5186265_m2_s0_p0;CHEMBL5221769_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186265_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186265_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186265_m2_s0_p0.sdf

Formula	C₁₀H₂₃N₃O₂
MW	217.31
InChIKey	IGKTXUUNULPACT-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	11
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	5
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.77
logP	1.6886
PSA	101.37
MR	60.1723
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.95204
PM7_Total_Energy_ev	-2688.75745
PM7_Electronic_Energy_ev	-16276.92713
PM7_Dipole_Debye	4.99419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	0.582
PM7_COSMO_Area_square_ang	290.81
PM7_COSMO_Volue_cubic_ang	297.72
PM7_Electron_Affinity_ev	-0.582
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	9.541
PM7_Global_Hardness_ev	4.7705
PM7_Global_Softness_ev	0.2096216329525207
PM7_Chemical_Potential_ev	-4.1885
PM7_Electronigativity_ev	4.1885
PM7_Back_Donation_Energy_ev	-1.192625
PM7_Electrophilicity_ev	1.8387519390001048
OPENEYE_Name	(3~{R})-3-amino-6-(4-aminobutylamino)hexanoic acid
SMILES	C(=O)(CC(CCCNCCCCN)N)O
Canonical_SMILES	NCCCCNCCC[C@H](CC(=O)O)N
InChI	1/C10H23N3O2/c11-5-1-2-6-13-7-3-4-9(12)8-10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/f/h14H
InChI_3D	1S/C10H23N3O2/c11-5-1-2-6-13-7-3-4-9(12)8-10(14)15/h9,13H,1-8,11-12H2,(H,14,15)/t9-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,8,9,2,10,1,11,12,13,14,15/E:(14,15)/F:3,4,5,6,7,8,9,2,10,1,11,12,13,15,14/rA:38cCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s5;s3;s4;s5;s2s6;s7;s10;s8s9;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s15;/rC:;-.5,-.866,0;-6,-5.1962,0;-5,-5.1962,0;-2,-3.4641,0;-1.5,-2.5981,0;-7,-5.1962,0;-4,-5.1962,0;-2.5,-4.3301,0;-1,-1.7321,0;-8,-5.1962,0;-.134,-2.2321,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-6,-5.6962,0;-6,-4.6962,0;-5,-4.6962,0;-5,-5.6962,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-7,-5.6962,0;-7,-4.6962,0;-4,-4.6962,0;-4,-5.6962,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-8.25,-5.6292,0;-8.25,-4.7631,0;.299,-1.9821,0;-.134,-2.7321,0;-2.75,-5.6292,0;-.25,1.299,0;
Duplicates	CHEMBL5186265_m2_s0_p0;CHEMBL5221769_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186265_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186265_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186265_m2_s0_p0.sdf