CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192596_m2_s0_p0 (2534999)

Formula C₁₂H₂₆N₂O₂

MW 230.35

InChIKey XATOUGXGVUPJHF-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 12

Unbranched_Chain 10

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP 2.8297

PSA 75.35

MR 67.0789

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.26496

PM7_Total_Energy_ev -2789.23263

PM7_Electronic_Energy_ev -17641.72706

PM7_Dipole_Debye 2.86715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.891

PM7_LUMO_Energy_ev 0.595

PM7_COSMO_Area_square_ang 315.32

PM7_COSMO_Volue_cubic_ang 323.14

PM7_Electron_Affinity_ev -0.595

PM7_Ionization_Energy_ev 8.891

PM7_Energy_Gap_ev 9.486

PM7_Global_Hardness_ev 4.743

PM7_Global_Softness_ev 0.2108370229812355

PM7_Chemical_Potential_ev -4.148

PM7_Electronigativity_ev 4.148

PM7_Back_Donation_Energy_ev -1.18575

PM7_Electrophilicity_ev 1.813820788530466

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

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

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

InChI 1/C12H26N2O2/c1-2-3-4-5-8-14-9-6-7-11(13)10-12(15)16/h11,14H,2-10,13H2,1H3,(H,15,16)/f/h15H

InChI_3D 1S/C12H26N2O2/c1-2-3-4-5-8-14-9-6-7-11(13)10-12(15)16/h11,14H,2-10,13H2,1H3,(H,15,16)/t11-/m1/s1

AuxInfo 1/1/N:2,4,5,6,7,8,9,10,11,3,12,1,13,14,15,16/E:(15,16)/F:2,4,5,6,7,8,9,10,11,3,12,1,13,14,16,15/rA:42cCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;;s8;s7;s8;s3s9;s12;s10s11;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s16;/rC:;-9,-5.1962,0;-.5,-.866,0;-8,-5.1962,0;-7,-5.1962,0;-6,-5.1962,0;-5,-5.1962,0;-2,-3.4641,0;-1.5,-2.5981,0;-4,-5.1962,0;-2.5,-4.3301,0;-1,-1.7321,0;-.134,-2.2321,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-9,-5.6962,0;-9,-4.6962,0;-9.5,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-8,-4.6962,0;-8,-5.6962,0;-7,-4.6962,0;-7,-5.6962,0;-6,-4.6962,0;-6,-5.6962,0;-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;-4,-4.6962,0;-4,-5.6962,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;.299,-1.9821,0;-.134,-2.7321,0;-2.75,-5.6292,0;-.25,1.299,0;

Duplicates CHEMBL5192596_m2_s0_p0;CHEMBL5222304_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192596_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192596_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192596_m2_s0_p0.sdf

Formula	C₁₂H₂₆N₂O₂
MW	230.35
InChIKey	XATOUGXGVUPJHF-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	12
Unbranched_Chain	10
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	2.8297
PSA	75.35
MR	67.0789
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.26496
PM7_Total_Energy_ev	-2789.23263
PM7_Electronic_Energy_ev	-17641.72706
PM7_Dipole_Debye	2.86715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.891
PM7_LUMO_Energy_ev	0.595
PM7_COSMO_Area_square_ang	315.32
PM7_COSMO_Volue_cubic_ang	323.14
PM7_Electron_Affinity_ev	-0.595
PM7_Ionization_Energy_ev	8.891
PM7_Energy_Gap_ev	9.486
PM7_Global_Hardness_ev	4.743
PM7_Global_Softness_ev	0.2108370229812355
PM7_Chemical_Potential_ev	-4.148
PM7_Electronigativity_ev	4.148
PM7_Back_Donation_Energy_ev	-1.18575
PM7_Electrophilicity_ev	1.813820788530466
OPENEYE_Name	(3~{R})-3-amino-6-(hexylamino)hexanoic acid
SMILES	C(=O)(CC(CCCNCCCCCC)N)O
Canonical_SMILES	CCCCCCNCCC[C@H](CC(=O)O)N
InChI	1/C12H26N2O2/c1-2-3-4-5-8-14-9-6-7-11(13)10-12(15)16/h11,14H,2-10,13H2,1H3,(H,15,16)/f/h15H
InChI_3D	1S/C12H26N2O2/c1-2-3-4-5-8-14-9-6-7-11(13)10-12(15)16/h11,14H,2-10,13H2,1H3,(H,15,16)/t11-/m1/s1
AuxInfo	1/1/N:2,4,5,6,7,8,9,10,11,3,12,1,13,14,15,16/E:(15,16)/F:2,4,5,6,7,8,9,10,11,3,12,1,13,14,16,15/rA:42cCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;;s8;s7;s8;s3s9;s12;s10s11;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s16;/rC:;-9,-5.1962,0;-.5,-.866,0;-8,-5.1962,0;-7,-5.1962,0;-6,-5.1962,0;-5,-5.1962,0;-2,-3.4641,0;-1.5,-2.5981,0;-4,-5.1962,0;-2.5,-4.3301,0;-1,-1.7321,0;-.134,-2.2321,0;-3,-5.1962,0;1,0,0;-.5,.866,0;-9,-5.6962,0;-9,-4.6962,0;-9.5,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-8,-4.6962,0;-8,-5.6962,0;-7,-4.6962,0;-7,-5.6962,0;-6,-4.6962,0;-6,-5.6962,0;-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;-4,-4.6962,0;-4,-5.6962,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;.299,-1.9821,0;-.134,-2.7321,0;-2.75,-5.6292,0;-.25,1.299,0;
Duplicates	CHEMBL5192596_m2_s0_p0;CHEMBL5222304_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192596_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192596_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192596_m2_s0_p0.sdf