CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192963_m2_s0_p7 (2535414)

Formula C₈H₁₉N₂O₂

MW 175.25

InChIKey ZMNIKWWAVCLTFW-DKRLLRBHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.01

logP -1.1261

PSA 92.58

MR 50.272

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.8329

PM7_Total_Energy_ev -2196.24877

PM7_Electronic_Energy_ev -13700.86532

PM7_Dipole_Debye 8.1824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.739

PM7_LUMO_Energy_ev -3.268

PM7_COSMO_Area_square_ang 204.89

PM7_COSMO_Volue_cubic_ang 229.97

PM7_Electron_Affinity_ev 3.268

PM7_Ionization_Energy_ev 12.739

PM7_Energy_Gap_ev 9.471

PM7_Global_Hardness_ev 4.7355

PM7_Global_Softness_ev 0.21117094287825997

PM7_Chemical_Potential_ev -8.0035

PM7_Electronigativity_ev 8.0035

PM7_Back_Donation_Energy_ev -1.183875

PM7_Electrophilicity_ev 6.763384251926935

OPENEYE_Name (3~{R})-3,8-bis(azaniumyl)octanoate

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

Canonical_SMILES [NH3+]CCCCC[C@H](CC(=O)O)[NH3+]

InChI 1/C8H18N2O2/c9-5-3-1-2-4-7(10)6-8(11)12/h7H,1-6,9-10H2,(H,11,12)/p+1/fC8H19N2O2/h9-10H/q+1

InChI_3D 1S/C8H18N2O2/c9-5-3-1-2-4-7(10)6-8(11)12/h7H,1-6,9-10H2,(H,11,12)/p+2/t7-/m1/s1

AuxInfo 1/1/N:3,4,5,6,7,2,8,1,9,10,11,12/E:(11,12)/F:m/E:m/rA:31cCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s2s6;s7;s8;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s9;s10;/rC:;-.5,-.866,0;-2.5,-4.3301,0;-2,-3.4641,0;-3,-5.1962,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-1,-1.7321,0;-4,-6.9282,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.567,-1.9821,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.116,-1.6651,0;-1.616,-.799,0;-4.25,-7.3612,0;-2.299,-.9821,0;

Duplicates CHEMBL5192963_m2_s0_p7;CHEMBL5222480_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192963_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192963_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192963_m2_s0_p7.sdf

Formula	C₈H₁₉N₂O₂
MW	175.25
InChIKey	ZMNIKWWAVCLTFW-DKRLLRBHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.01
logP	-1.1261
PSA	92.58
MR	50.272
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.8329
PM7_Total_Energy_ev	-2196.24877
PM7_Electronic_Energy_ev	-13700.86532
PM7_Dipole_Debye	8.1824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.739
PM7_LUMO_Energy_ev	-3.268
PM7_COSMO_Area_square_ang	204.89
PM7_COSMO_Volue_cubic_ang	229.97
PM7_Electron_Affinity_ev	3.268
PM7_Ionization_Energy_ev	12.739
PM7_Energy_Gap_ev	9.471
PM7_Global_Hardness_ev	4.7355
PM7_Global_Softness_ev	0.21117094287825997
PM7_Chemical_Potential_ev	-8.0035
PM7_Electronigativity_ev	8.0035
PM7_Back_Donation_Energy_ev	-1.183875
PM7_Electrophilicity_ev	6.763384251926935
OPENEYE_Name	(3~{R})-3,8-bis(azaniumyl)octanoate
SMILES	C(=O)(CC(CCCCC[NH3+])[NH3+])[O-]
Canonical_SMILES	[NH3+]CCCCC[C@H](CC(=O)O)[NH3+]
InChI	1/C8H18N2O2/c9-5-3-1-2-4-7(10)6-8(11)12/h7H,1-6,9-10H2,(H,11,12)/p+1/fC8H19N2O2/h9-10H/q+1
InChI_3D	1S/C8H18N2O2/c9-5-3-1-2-4-7(10)6-8(11)12/h7H,1-6,9-10H2,(H,11,12)/p+2/t7-/m1/s1
AuxInfo	1/1/N:3,4,5,6,7,2,8,1,9,10,11,12/E:(11,12)/F:m/E:m/rA:31cCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHH/rB:s1;;s3;s3;s4;s5;s2s6;s7;s8;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s9;s10;/rC:;-.5,-.866,0;-2.5,-4.3301,0;-2,-3.4641,0;-3,-5.1962,0;-1.5,-2.5981,0;-3.5,-6.0622,0;-1,-1.7321,0;-4,-6.9282,0;-1.866,-1.2321,0;1,0,0;-.5,.866,0;-.933,-.616,0;-.067,-1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-.567,-1.9821,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-2.116,-1.6651,0;-1.616,-.799,0;-4.25,-7.3612,0;-2.299,-.9821,0;
Duplicates	CHEMBL5192963_m2_s0_p7;CHEMBL5222480_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192963_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192963_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192963_m2_s0_p7.sdf