CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198479_m2_s0_p7 (2541401)

Formula C₉H₂₁N₂O₂

MW 189.28

InChIKey PUGFHADHNHMWQD-YFBGIPQPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.63

logP -1.6136

PSA 69.38

MR 55.2676

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.50738

PM7_Total_Energy_ev -2345.20101

PM7_Electronic_Energy_ev -15108.74022

PM7_Dipole_Debye 10.46034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.395

PM7_LUMO_Energy_ev -2.956

PM7_COSMO_Area_square_ang 229.17

PM7_COSMO_Volue_cubic_ang 256.84

PM7_Electron_Affinity_ev 2.956

PM7_Ionization_Energy_ev 11.395

PM7_Energy_Gap_ev 8.439

PM7_Global_Hardness_ev 4.2195

PM7_Global_Softness_ev 0.2369949046095509

PM7_Chemical_Potential_ev -7.1755

PM7_Electronigativity_ev 7.1755

PM7_Back_Donation_Energy_ev -1.054875

PM7_Electrophilicity_ev 6.10117315440218

OPENEYE_Name (3~{R})-3-azaniumyl-7-(dimethylammonio)heptanoate

SMILES C(=O)(CC(CCCC[NH+](C)C)[NH3+])[O-]

Canonical_SMILES C[NH+](CCCC[C@H](CC(=O)O)[NH3+])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)/p+1/fC9H21N2O2/h10-11H/q+1

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)/p+2/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:m/E:m/rA:34cCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHHHH/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;s10;s11;/rC:;-4.366,-5.5622,0;-4,-6.9282,0;-.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;-4.116,-5.1292,0;-4.616,-5.9952,0;-4.799,-5.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.433,-1.4821,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-3.067,-6.3122,0;

Duplicates CHEMBL5198479_m2_s0_p7;CHEMBL5222458_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198479_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198479_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198479_m2_s0_p7.sdf

Formula	C₉H₂₁N₂O₂
MW	189.28
InChIKey	PUGFHADHNHMWQD-YFBGIPQPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.63
logP	-1.6136
PSA	69.38
MR	55.2676
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.50738
PM7_Total_Energy_ev	-2345.20101
PM7_Electronic_Energy_ev	-15108.74022
PM7_Dipole_Debye	10.46034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.395
PM7_LUMO_Energy_ev	-2.956
PM7_COSMO_Area_square_ang	229.17
PM7_COSMO_Volue_cubic_ang	256.84
PM7_Electron_Affinity_ev	2.956
PM7_Ionization_Energy_ev	11.395
PM7_Energy_Gap_ev	8.439
PM7_Global_Hardness_ev	4.2195
PM7_Global_Softness_ev	0.2369949046095509
PM7_Chemical_Potential_ev	-7.1755
PM7_Electronigativity_ev	7.1755
PM7_Back_Donation_Energy_ev	-1.054875
PM7_Electrophilicity_ev	6.10117315440218
OPENEYE_Name	(3~{R})-3-azaniumyl-7-(dimethylammonio)heptanoate
SMILES	C(=O)(CC(CCCC[NH+](C)C)[NH3+])[O-]
Canonical_SMILES	C[NH+](CCCC[C@H](CC(=O)O)[NH3+])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)/p+1/fC9H21N2O2/h10-11H/q+1
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)/p+2/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:m/E:m/rA:34cCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHHHH/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;s10;s11;/rC:;-4.366,-5.5622,0;-4,-6.9282,0;-.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;-4.116,-5.1292,0;-4.616,-5.9952,0;-4.799,-5.3122,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-4.25,-7.3612,0;-.933,-.616,0;-.067,-1.116,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.433,-1.4821,0;-.384,-2.6651,0;.116,-1.799,0;.299,-2.4821,0;-3.067,-6.3122,0;
Duplicates	CHEMBL5198479_m2_s0_p7;CHEMBL5222458_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198479_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198479_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198479_m2_s0_p7.sdf