CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197057_p0 (2539909)

Formula C₁₂H₁₄ClN₃O₂

MW 267.71

InChIKey OFZPJIWPZGFRHH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.96

logP 1.6367

PSA 68.45

MR 67.3554

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.1941

PM7_Total_Energy_ev -3077.70702

PM7_Electronic_Energy_ev -19752.65201

PM7_Dipole_Debye 9.44787

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 282.28

PM7_COSMO_Volue_cubic_ang 310.11

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 8.32

PM7_Global_Hardness_ev 4.16

PM7_Global_Softness_ev 0.2403846153846154

PM7_Chemical_Potential_ev -5.074

PM7_Electronigativity_ev 5.074

PM7_Back_Donation_Energy_ev -1.04

PM7_Electrophilicity_ev 3.094408173076923

OPENEYE_Name 3-[2-aminoethyl-[(6-chloro-3-pyridyl)methyl]amino]-2~{H}-furan-5-one

SMILES c1cc(ncc1CN(C2=CC(=O)OC2)CCN)Cl

Canonical_SMILES NCCN(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

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

AuxInfo 1/0/N:1,2,11,12,6,3,10,9,4,7,5,8,18,14,13,15,16,17/rA:32cCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;3.4067,-2.0939,0;2.5966,-1.505,0;3.095,-3.044,0;1.7848,-2.0916,0;1.7328,-.0038,0;4.3316,.4925,0;3.4648,-.0063,0;0,2.0104,0;5.1983,.9912,0;2.5981,-.505,0;3.6829,-3.8529,0;2.0946,-3.0472,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.8825,-1.9401,0;1.3278,-2.2943,0;1.5357,-1.6581,0;1.9834,.4289,0;1.4822,-.4364,0;4.0822,.9259,0;4.581,.0591,0;3.7142,-.4396,0;3.2155,.4271,0;5.1991,1.4912,0;5.631,.7406,0;

Duplicates CHEMBL5197057_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197057_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197057_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197057_p0.sdf

Formula	C₁₂H₁₄ClN₃O₂
MW	267.71
InChIKey	OFZPJIWPZGFRHH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.96
logP	1.6367
PSA	68.45
MR	67.3554
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.1941
PM7_Total_Energy_ev	-3077.70702
PM7_Electronic_Energy_ev	-19752.65201
PM7_Dipole_Debye	9.44787
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	282.28
PM7_COSMO_Volue_cubic_ang	310.11
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	8.32
PM7_Global_Hardness_ev	4.16
PM7_Global_Softness_ev	0.2403846153846154
PM7_Chemical_Potential_ev	-5.074
PM7_Electronigativity_ev	5.074
PM7_Back_Donation_Energy_ev	-1.04
PM7_Electrophilicity_ev	3.094408173076923
OPENEYE_Name	3-[2-aminoethyl-[(6-chloro-3-pyridyl)methyl]amino]-2~{H}-furan-5-one
SMILES	c1cc(ncc1CN(C2=CC(=O)OC2)CCN)Cl
Canonical_SMILES	NCCN(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
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
AuxInfo	1/0/N:1,2,11,12,6,3,10,9,4,7,5,8,18,14,13,15,16,17/rA:32cCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHH/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;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;3.4067,-2.0939,0;2.5966,-1.505,0;3.095,-3.044,0;1.7848,-2.0916,0;1.7328,-.0038,0;4.3316,.4925,0;3.4648,-.0063,0;0,2.0104,0;5.1983,.9912,0;2.5981,-.505,0;3.6829,-3.8529,0;2.0946,-3.0472,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;3.8825,-1.9401,0;1.3278,-2.2943,0;1.5357,-1.6581,0;1.9834,.4289,0;1.4822,-.4364,0;4.0822,.9259,0;4.581,.0591,0;3.7142,-.4396,0;3.2155,.4271,0;5.1991,1.4912,0;5.631,.7406,0;
Duplicates	CHEMBL5197057_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197057_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197057_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197057_p0.sdf