CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197057_p7 (2539910)

Formula C₁₂H₁₅ClN₃O₂

MW 268.72

InChIKey OFZPJIWPZGFRHH-KIENEVOLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 0.2196

PSA 70.07

MR 68.6131

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 139.99022

PM7_Total_Energy_ev -3084.03497

PM7_Electronic_Energy_ev -20009.85767

PM7_Dipole_Debye 22.71642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.268

PM7_LUMO_Energy_ev -4.629

PM7_COSMO_Area_square_ang 284.26

PM7_COSMO_Volue_cubic_ang 310.63

PM7_Electron_Affinity_ev 4.629

PM7_Ionization_Energy_ev 12.268

PM7_Energy_Gap_ev 7.639

PM7_Global_Hardness_ev 3.8195

PM7_Global_Softness_ev 0.26181437360911114

PM7_Chemical_Potential_ev -8.4485

PM7_Electronigativity_ev 8.4485

PM7_Back_Donation_Energy_ev -0.954875

PM7_Electrophilicity_ev 9.343782203167954

OPENEYE_Name 2-[(6-chloro-3-pyridyl)methyl-(5-oxo-2~{H}-furan-3-yl)amino]ethylammonium

SMILES c1cc(ncc1CN(C2=CC(=O)OC2)CC[NH3+])Cl

Canonical_SMILES [NH3+]CCN(C1=CC(=O)OC1)Cc1ccc(nc1)Cl

InChI 1/C12H14ClN3O2/c13-11-2-1-9(6-15-11)7-16(4-3-14)10-5-12(17)18-8-10/h1-2,5-6H,3-4,7-8,14H2/p+1/fC12H15ClN3O2/h14H/q+1

InChI_3D 1S/C12H14ClN3O2/c13-11-2-1-9(6-15-11)7-16(4-3-14)10-5-12(17)18-8-10/h1-2,5-6H,3-4,7-8,14H2/p+1

AuxInfo 1/1/N:1,2,11,12,6,3,10,9,4,7,5,8,18,14,13,15,16,17/F:m/rA:33cCCCCCCCCCCCCNN+NOOClHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;d6;s6;s7;s4;;s11;s3d5;s11;s7s10s12;d8;s8s9;s5;s1;s2;s3;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;4.3787,-.416,0;3.4648,-.0063,0;5.0478,.327,0;3.5698,.9898,0;1.7328,-.0038,0;2.5952,-2.505,0;2.5966,-1.505,0;0,2.0104,0;2.5937,-3.505,0;2.5981,-.505,0;6.042,.2194,0;4.5529,1.1964,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.482,-.9053,0;3.5183,1.4871,0;3.0698,.9902,0;1.4822,-.4364,0;1.9834,.4289,0;3.0952,-2.5057,0;2.0952,-2.5043,0;3.0966,-1.5057,0;2.0966,-1.5043,0;3.0937,-3.5057,0;2.0937,-3.5043,0;2.593,-4.005,0;

Duplicates CHEMBL5197057_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197057_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197057_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197057_p7.sdf

Formula	C₁₂H₁₅ClN₃O₂
MW	268.72
InChIKey	OFZPJIWPZGFRHH-KIENEVOLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	0.2196
PSA	70.07
MR	68.6131
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	139.99022
PM7_Total_Energy_ev	-3084.03497
PM7_Electronic_Energy_ev	-20009.85767
PM7_Dipole_Debye	22.71642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.268
PM7_LUMO_Energy_ev	-4.629
PM7_COSMO_Area_square_ang	284.26
PM7_COSMO_Volue_cubic_ang	310.63
PM7_Electron_Affinity_ev	4.629
PM7_Ionization_Energy_ev	12.268
PM7_Energy_Gap_ev	7.639
PM7_Global_Hardness_ev	3.8195
PM7_Global_Softness_ev	0.26181437360911114
PM7_Chemical_Potential_ev	-8.4485
PM7_Electronigativity_ev	8.4485
PM7_Back_Donation_Energy_ev	-0.954875
PM7_Electrophilicity_ev	9.343782203167954
OPENEYE_Name	2-[(6-chloro-3-pyridyl)methyl-(5-oxo-2~{H}-furan-3-yl)amino]ethylammonium
SMILES	c1cc(ncc1CN(C2=CC(=O)OC2)CC[NH3+])Cl
Canonical_SMILES	[NH3+]CCN(C1=CC(=O)OC1)Cc1ccc(nc1)Cl
InChI	1/C12H14ClN3O2/c13-11-2-1-9(6-15-11)7-16(4-3-14)10-5-12(17)18-8-10/h1-2,5-6H,3-4,7-8,14H2/p+1/fC12H15ClN3O2/h14H/q+1
InChI_3D	1S/C12H14ClN3O2/c13-11-2-1-9(6-15-11)7-16(4-3-14)10-5-12(17)18-8-10/h1-2,5-6H,3-4,7-8,14H2/p+1
AuxInfo	1/1/N:1,2,11,12,6,3,10,9,4,7,5,8,18,14,13,15,16,17/F:m/rA:33cCCCCCCCCCCCCNN+NOOClHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;d6;s6;s7;s4;;s11;s3d5;s11;s7s10s12;d8;s8s9;s5;s1;s2;s3;s6;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;4.3787,-.416,0;3.4648,-.0063,0;5.0478,.327,0;3.5698,.9898,0;1.7328,-.0038,0;2.5952,-2.505,0;2.5966,-1.505,0;0,2.0104,0;2.5937,-3.505,0;2.5981,-.505,0;6.042,.2194,0;4.5529,1.1964,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.482,-.9053,0;3.5183,1.4871,0;3.0698,.9902,0;1.4822,-.4364,0;1.9834,.4289,0;3.0952,-2.5057,0;2.0952,-2.5043,0;3.0966,-1.5057,0;2.0966,-1.5043,0;3.0937,-3.5057,0;2.0937,-3.5043,0;2.593,-4.005,0;
Duplicates	CHEMBL5197057_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197057_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197057_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197057_p7.sdf