CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198479_m2_s0_p0 (2541400)

Formula C₉H₂₀N₂O₂

MW 188.27

InChIKey PUGFHADHNHMWQD-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2

logP 1.2206

PSA 66.56

MR 52.7522

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -107.23263

PM7_Total_Energy_ev -2339.16848

PM7_Electronic_Energy_ev -13670.51781

PM7_Dipole_Debye 1.78791

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev 0.61

PM7_COSMO_Area_square_ang 251.99

PM7_COSMO_Volue_cubic_ang 260.25

PM7_Electron_Affinity_ev -0.61

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 9.276

PM7_Global_Hardness_ev 4.638

PM7_Global_Softness_ev 0.21561017680034497

PM7_Chemical_Potential_ev -4.028

PM7_Electronigativity_ev 4.028

PM7_Back_Donation_Energy_ev -1.1595

PM7_Electrophilicity_ev 1.7491142733937042

OPENEYE_Name (3~{R})-3-amino-7-(dimethylamino)heptanoic acid

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

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

InChI 1/C9H20N2O2/c1-11(2)6-4-3-5-8(10)7-9(12)13/h8H,3-7,10H2,1-2H3,(H,12,13)/f/h12H

InChI_3D 1S/C9H20N2O2/c1-11(2)6-4-3-5-8(10)7-9(12)13/h8H,3-7,10H2,1-2H3,(H,12,13)/t8-/m1/s1

AuxInfo 1/1/N:2,3,5,6,7,8,4,9,1,10,11,12,13/E:(1,2)(12,13)/F:2,3,5,6,7,8,4,9,1,10,11,13,12/E:(1,2)/rA:33cCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s4s7;s9;s2s3s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s13;/rC:;-3,-6.9282,0;-4.5,-6.0622,0;-.5,-.866,0;-2,-3.4641,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-3,-5.1962,0;-1,-1.7321,0;-.134,-2.2321,0;-3.5,-6.0622,0;1,0,0;-.5,.866,0;-2.567,-6.6782,0;-3.433,-7.1782,0;-2.75,-7.3612,0;-4.5,-6.5622,0;-4.5,-5.5622,0;-5,-6.0622,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.433,-1.4821,0;.299,-1.9821,0;-.134,-2.7321,0;-.25,1.299,0;

Duplicates CHEMBL5198479_m2_s0_p0;CHEMBL5222458_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198479_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198479_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198479_m2_s0_p0.sdf

Formula	C₉H₂₀N₂O₂
MW	188.27
InChIKey	PUGFHADHNHMWQD-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2
logP	1.2206
PSA	66.56
MR	52.7522
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-107.23263
PM7_Total_Energy_ev	-2339.16848
PM7_Electronic_Energy_ev	-13670.51781
PM7_Dipole_Debye	1.78791
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	0.61
PM7_COSMO_Area_square_ang	251.99
PM7_COSMO_Volue_cubic_ang	260.25
PM7_Electron_Affinity_ev	-0.61
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	9.276
PM7_Global_Hardness_ev	4.638
PM7_Global_Softness_ev	0.21561017680034497
PM7_Chemical_Potential_ev	-4.028
PM7_Electronigativity_ev	4.028
PM7_Back_Donation_Energy_ev	-1.1595
PM7_Electrophilicity_ev	1.7491142733937042
OPENEYE_Name	(3~{R})-3-amino-7-(dimethylamino)heptanoic acid
SMILES	C(=O)(CC(CCCCN(C)C)N)O
Canonical_SMILES	CN(CCCC[C@H](CC(=O)O)N)C
InChI	1/C9H20N2O2/c1-11(2)6-4-3-5-8(10)7-9(12)13/h8H,3-7,10H2,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C9H20N2O2/c1-11(2)6-4-3-5-8(10)7-9(12)13/h8H,3-7,10H2,1-2H3,(H,12,13)/t8-/m1/s1
AuxInfo	1/1/N:2,3,5,6,7,8,4,9,1,10,11,12,13/E:(1,2)(12,13)/F:2,3,5,6,7,8,4,9,1,10,11,13,12/E:(1,2)/rA:33cCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s5;s6;s4s7;s9;s2s3s8;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s13;/rC:;-3,-6.9282,0;-4.5,-6.0622,0;-.5,-.866,0;-2,-3.4641,0;-2.5,-4.3301,0;-1.5,-2.5981,0;-3,-5.1962,0;-1,-1.7321,0;-.134,-2.2321,0;-3.5,-6.0622,0;1,0,0;-.5,.866,0;-2.567,-6.6782,0;-3.433,-7.1782,0;-2.75,-7.3612,0;-4.5,-6.5622,0;-4.5,-5.5622,0;-5,-6.0622,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.433,-1.4821,0;.299,-1.9821,0;-.134,-2.7321,0;-.25,1.299,0;
Duplicates	CHEMBL5198479_m2_s0_p0;CHEMBL5222458_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198479_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198479_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198479_m2_s0_p0.sdf