CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110803_p7 (11694)

Formula C₇H₁₀ClN₂O

MW 173.62

InChIKey JVCHBIRDUSSLFJ-XOWOHNBWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 0.3557

PSA 49.76

MR 44.5111

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 151.56562

PM7_Total_Energy_ev -1921.48386

PM7_Electronic_Energy_ev -9552.28284

PM7_Dipole_Debye 23.9245

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.441

PM7_LUMO_Energy_ev -4.599

PM7_COSMO_Area_square_ang 202.58

PM7_COSMO_Volue_cubic_ang 198.75

PM7_Electron_Affinity_ev 4.599

PM7_Ionization_Energy_ev 12.441

PM7_Energy_Gap_ev 7.842

PM7_Global_Hardness_ev 3.921

PM7_Global_Softness_ev 0.2550369803621525

PM7_Chemical_Potential_ev -8.52

PM7_Electronigativity_ev 8.52

PM7_Back_Donation_Energy_ev -0.98025

PM7_Electrophilicity_ev 9.256618209640397

OPENEYE_Name 2-[(5-chloro-3-pyridyl)oxy]ethylammonium

SMILES c1c(cncc1Cl)OCC[NH3+]

Canonical_SMILES [NH3+]CCOc1cncc(c1)Cl

InChI 1/C7H9ClN2O/c8-6-3-7(5-10-4-6)11-2-1-9/h3-5H,1-2,9H2/p+1/fC7H10ClN2O/h9H/q+1

InChI_3D 1S/C7H9ClN2O/c8-6-3-7(5-10-4-6)11-2-1-9/h3-5H,1-2,9H2/p+1

AuxInfo 1/1/N:6,7,1,3,2,5,4,11,9,8,10/F:m/rA:21nCCCCCCCNN+OClHHHHHHHHHH/rB:;;d1s2;s1d3;;s6;d2s3;s6;s4s7;s5;s1;s2;s3;s6;s6;s7;s7;s9;s9;s9;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.7299,-2.0038,0;-1.7313,-1.0038,0;0,2.0104,0;-1.7284,-3.0038,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2299,-2.003,0;-2.2299,-2.0045,0;-2.2313,-1.0045,0;-1.2313,-1.003,0;-1.2284,-3.003,0;-2.2284,-3.0045,0;-1.7277,-3.5038,0;

Duplicates CHEMBL110803_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110803_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110803_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110803_p7.sdf

Formula	C₇H₁₀ClN₂O
MW	173.62
InChIKey	JVCHBIRDUSSLFJ-XOWOHNBWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	0.3557
PSA	49.76
MR	44.5111
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	151.56562
PM7_Total_Energy_ev	-1921.48386
PM7_Electronic_Energy_ev	-9552.28284
PM7_Dipole_Debye	23.9245
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.441
PM7_LUMO_Energy_ev	-4.599
PM7_COSMO_Area_square_ang	202.58
PM7_COSMO_Volue_cubic_ang	198.75
PM7_Electron_Affinity_ev	4.599
PM7_Ionization_Energy_ev	12.441
PM7_Energy_Gap_ev	7.842
PM7_Global_Hardness_ev	3.921
PM7_Global_Softness_ev	0.2550369803621525
PM7_Chemical_Potential_ev	-8.52
PM7_Electronigativity_ev	8.52
PM7_Back_Donation_Energy_ev	-0.98025
PM7_Electrophilicity_ev	9.256618209640397
OPENEYE_Name	2-[(5-chloro-3-pyridyl)oxy]ethylammonium
SMILES	c1c(cncc1Cl)OCC[NH3+]
Canonical_SMILES	[NH3+]CCOc1cncc(c1)Cl
InChI	1/C7H9ClN2O/c8-6-3-7(5-10-4-6)11-2-1-9/h3-5H,1-2,9H2/p+1/fC7H10ClN2O/h9H/q+1
InChI_3D	1S/C7H9ClN2O/c8-6-3-7(5-10-4-6)11-2-1-9/h3-5H,1-2,9H2/p+1
AuxInfo	1/1/N:6,7,1,3,2,5,4,11,9,8,10/F:m/rA:21nCCCCCCCNN+OClHHHHHHHHHH/rB:;;d1s2;s1d3;;s6;d2s3;s6;s4s7;s5;s1;s2;s3;s6;s6;s7;s7;s9;s9;s9;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;-1.7299,-2.0038,0;-1.7313,-1.0038,0;0,2.0104,0;-1.7284,-3.0038,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2299,-2.003,0;-2.2299,-2.0045,0;-2.2313,-1.0045,0;-1.2313,-1.003,0;-1.2284,-3.003,0;-2.2284,-3.0045,0;-1.7277,-3.5038,0;
Duplicates	CHEMBL110803_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110803_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110803_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110803_p7.sdf