CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197947_m2_s0_p0 (2540854)

Formula C₈H₁₈N₂O₂

MW 174.24

InChIKey NOMXEAUFOLUYSR-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 8

Unbranched_Chain 6

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 -2.48

logP 1.2693

PSA 75.35

MR 47.8509

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.24972

PM7_Total_Energy_ev -2189.38874

PM7_Electronic_Energy_ev -12112.47703

PM7_Dipole_Debye 2.90791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev 0.595

PM7_COSMO_Area_square_ang 235.07

PM7_COSMO_Volue_cubic_ang 236.31

PM7_Electron_Affinity_ev -0.595

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 9.472

PM7_Global_Hardness_ev 4.736

PM7_Global_Softness_ev 0.21114864864864866

PM7_Chemical_Potential_ev -4.141

PM7_Electronigativity_ev 4.141

PM7_Back_Donation_Energy_ev -1.184

PM7_Electrophilicity_ev 1.810375950168919

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

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

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

InChI 1/C8H18N2O2/c1-2-10-5-3-4-7(9)6-8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C8H18N2O2/c1-2-10-5-3-4-7(9)6-8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-/m1/s1

AuxInfo 1/1/N:2,6,4,5,7,3,8,1,9,10,11,12/E:(11,12)/F:2,6,4,5,7,3,8,1,9,10,12,11/rA:30cCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s2;s4;s3s5;s8;s6s7;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s12;/rC:;-5,-5.1962,0;-.5,-.866,0;-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;-5,-5.6962,0;-5,-4.6962,0;-5.5,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-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 CHEMBL5197947_m2_s0_p0;CHEMBL5222414_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197947_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197947_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197947_m2_s0_p0.sdf

Formula	C₈H₁₈N₂O₂
MW	174.24
InChIKey	NOMXEAUFOLUYSR-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	8
Unbranched_Chain	6
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	-2.48
logP	1.2693
PSA	75.35
MR	47.8509
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.24972
PM7_Total_Energy_ev	-2189.38874
PM7_Electronic_Energy_ev	-12112.47703
PM7_Dipole_Debye	2.90791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	0.595
PM7_COSMO_Area_square_ang	235.07
PM7_COSMO_Volue_cubic_ang	236.31
PM7_Electron_Affinity_ev	-0.595
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	9.472
PM7_Global_Hardness_ev	4.736
PM7_Global_Softness_ev	0.21114864864864866
PM7_Chemical_Potential_ev	-4.141
PM7_Electronigativity_ev	4.141
PM7_Back_Donation_Energy_ev	-1.184
PM7_Electrophilicity_ev	1.810375950168919
OPENEYE_Name	(3~{R})-3-amino-6-(ethylamino)hexanoic acid
SMILES	C(=O)(CC(CCCNCC)N)O
Canonical_SMILES	CCNCCC[C@H](CC(=O)O)N
InChI	1/C8H18N2O2/c1-2-10-5-3-4-7(9)6-8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C8H18N2O2/c1-2-10-5-3-4-7(9)6-8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)/t7-/m1/s1
AuxInfo	1/1/N:2,6,4,5,7,3,8,1,9,10,11,12/E:(11,12)/F:2,6,4,5,7,3,8,1,9,10,12,11/rA:30cCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s2;s4;s3s5;s8;s6s7;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s12;/rC:;-5,-5.1962,0;-.5,-.866,0;-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;-5,-5.6962,0;-5,-4.6962,0;-5.5,-5.1962,0;-.067,-1.116,0;-.933,-.616,0;-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	CHEMBL5197947_m2_s0_p0;CHEMBL5222414_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197947_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197947_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197947_m2_s0_p0.sdf