CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110803_p0 (11693)

Formula C₇H₉ClN₂O

MW 172.61

InChIKey JVCHBIRDUSSLFJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.36

logP 1.7728

PSA 48.14

MR 43.2534

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.05708

PM7_Total_Energy_ev -1915.03707

PM7_Electronic_Energy_ev -9322.12109

PM7_Dipole_Debye 3.83474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.744

PM7_LUMO_Energy_ev -0.734

PM7_COSMO_Area_square_ang 200.42

PM7_COSMO_Volue_cubic_ang 196.41

PM7_Electron_Affinity_ev 0.734

PM7_Ionization_Energy_ev 9.744

PM7_Energy_Gap_ev 9.01

PM7_Global_Hardness_ev 4.505

PM7_Global_Softness_ev 0.22197558268590456

PM7_Chemical_Potential_ev -5.239

PM7_Electronigativity_ev 5.239

PM7_Back_Donation_Energy_ev -1.12625

PM7_Electrophilicity_ev 3.046295338512764

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

SMILES c1c(cncc1Cl)OCCN

Canonical_SMILES NCCOc1cncc(c1)Cl

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

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

AuxInfo 1/0/N:6,7,1,3,2,5,4,11,9,8,10/rA:20nCCCCCCCNNOClHHHHHHHHH/rB:;;d1s2;s1d3;;s6;d2s3;s6;s4s7;s5;s1;s2;s3;s6;s6;s7;s7;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;-1.2951,-3.2531,0;-2.1611,-3.2544,0;

Duplicates CHEMBL110803_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110803_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110803_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110803_p0.sdf

Formula	C₇H₉ClN₂O
MW	172.61
InChIKey	JVCHBIRDUSSLFJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.36
logP	1.7728
PSA	48.14
MR	43.2534
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.05708
PM7_Total_Energy_ev	-1915.03707
PM7_Electronic_Energy_ev	-9322.12109
PM7_Dipole_Debye	3.83474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.744
PM7_LUMO_Energy_ev	-0.734
PM7_COSMO_Area_square_ang	200.42
PM7_COSMO_Volue_cubic_ang	196.41
PM7_Electron_Affinity_ev	0.734
PM7_Ionization_Energy_ev	9.744
PM7_Energy_Gap_ev	9.01
PM7_Global_Hardness_ev	4.505
PM7_Global_Softness_ev	0.22197558268590456
PM7_Chemical_Potential_ev	-5.239
PM7_Electronigativity_ev	5.239
PM7_Back_Donation_Energy_ev	-1.12625
PM7_Electrophilicity_ev	3.046295338512764
OPENEYE_Name	2-[(5-chloro-3-pyridyl)oxy]ethanamine
SMILES	c1c(cncc1Cl)OCCN
Canonical_SMILES	NCCOc1cncc(c1)Cl
InChI	1/C7H9ClN2O/c8-6-3-7(5-10-4-6)11-2-1-9/h3-5H,1-2,9H2
InChI_3D	1S/C7H9ClN2O/c8-6-3-7(5-10-4-6)11-2-1-9/h3-5H,1-2,9H2
AuxInfo	1/0/N:6,7,1,3,2,5,4,11,9,8,10/rA:20nCCCCCCCNNOClHHHHHHHHH/rB:;;d1s2;s1d3;;s6;d2s3;s6;s4s7;s5;s1;s2;s3;s6;s6;s7;s7;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;-1.2951,-3.2531,0;-2.1611,-3.2544,0;
Duplicates	CHEMBL110803_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110803_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110803_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110803_p0.sdf