CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111821_p7 (12911)

Formula C₉H₁₄ClN₂O

MW 201.68

InChIKey BJOGSPGIBBYBNS-YFLKBEFZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 1.77

logP 1.1343

PSA 49.76

MR 54.1251

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 135.35843

PM7_Total_Energy_ev -2221.65658

PM7_Electronic_Energy_ev -12524.74705

PM7_Dipole_Debye 21.36277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.16

PM7_LUMO_Energy_ev -4.221

PM7_COSMO_Area_square_ang 237.37

PM7_COSMO_Volue_cubic_ang 243.51

PM7_Electron_Affinity_ev 4.221

PM7_Ionization_Energy_ev 12.16

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -8.1905

PM7_Electronigativity_ev 8.1905

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 8.449967281773523

OPENEYE_Name [(1~{S})-1-[(6-chloro-3-pyridyl)oxymethyl]propyl]ammonium

SMILES c1cc(ncc1OCC(CC)[NH3+])Cl

Canonical_SMILES CC[C@@H](COc1ccc(nc1)Cl)[NH3+]

InChI 1/C9H13ClN2O/c1-2-7(11)6-13-8-3-4-9(10)12-5-8/h3-5,7H,2,6,11H2,1H3/p+1/fC9H14ClN2O/h11H/q+1

InChI_3D 1S/C9H13ClN2O/c1-2-7(11)6-13-8-3-4-9(10)12-5-8/h3-5,7H,2,6,11H2,1H3/p+1/t7-/m0/s1

AuxInfo 1/1/N:6,7,1,2,3,8,9,4,5,13,11,10,12/F:m/rA:27cCCCCCCCCCNN+OClHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;;s7s8;s3d5;s9;s4s8;s5;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.727,-4.0038,0;1.7284,-3.0038,0;1.7313,-1.0038,0;1.7299,-2.0038,0;0,2.0104,0;2.7299,-2.0052,0;1.7328,-.0038,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.227,-4.003,0;2.227,-4.0045,0;1.7263,-4.5038,0;2.2284,-3.0045,0;1.2284,-3.003,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.2299,-2.003,0;2.7292,-2.5052,0;2.7306,-1.5052,0;3.2299,-2.0059,0;

Duplicates CHEMBL111821_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111821_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111821_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111821_p7.sdf

Formula	C₉H₁₄ClN₂O
MW	201.68
InChIKey	BJOGSPGIBBYBNS-YFLKBEFZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	1.77
logP	1.1343
PSA	49.76
MR	54.1251
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	135.35843
PM7_Total_Energy_ev	-2221.65658
PM7_Electronic_Energy_ev	-12524.74705
PM7_Dipole_Debye	21.36277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.16
PM7_LUMO_Energy_ev	-4.221
PM7_COSMO_Area_square_ang	237.37
PM7_COSMO_Volue_cubic_ang	243.51
PM7_Electron_Affinity_ev	4.221
PM7_Ionization_Energy_ev	12.16
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-8.1905
PM7_Electronigativity_ev	8.1905
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	8.449967281773523
OPENEYE_Name	[(1~{S})-1-[(6-chloro-3-pyridyl)oxymethyl]propyl]ammonium
SMILES	c1cc(ncc1OCC(CC)[NH3+])Cl
Canonical_SMILES	CC[C@@H](COc1ccc(nc1)Cl)[NH3+]
InChI	1/C9H13ClN2O/c1-2-7(11)6-13-8-3-4-9(10)12-5-8/h3-5,7H,2,6,11H2,1H3/p+1/fC9H14ClN2O/h11H/q+1
InChI_3D	1S/C9H13ClN2O/c1-2-7(11)6-13-8-3-4-9(10)12-5-8/h3-5,7H,2,6,11H2,1H3/p+1/t7-/m0/s1
AuxInfo	1/1/N:6,7,1,2,3,8,9,4,5,13,11,10,12/F:m/rA:27cCCCCCCCCCNN+OClHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;s6;;s7s8;s3d5;s9;s4s8;s5;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;s9;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.727,-4.0038,0;1.7284,-3.0038,0;1.7313,-1.0038,0;1.7299,-2.0038,0;0,2.0104,0;2.7299,-2.0052,0;1.7328,-.0038,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.227,-4.003,0;2.227,-4.0045,0;1.7263,-4.5038,0;2.2284,-3.0045,0;1.2284,-3.003,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.2299,-2.003,0;2.7292,-2.5052,0;2.7306,-1.5052,0;3.2299,-2.0059,0;
Duplicates	CHEMBL111821_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111821_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111821_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111821_p7.sdf