CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109636 (10361)

Formula C₁₅H₁₇ClN₂O

MW 276.77

InChIKey JIDSPWQNBGITRL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 3.5833

PSA 32.34

MR 85.4467

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.05095

PM7_Total_Energy_ev -3006.65314

PM7_Electronic_Energy_ev -21739.08569

PM7_Dipole_Debye 6.47703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.062

PM7_LUMO_Energy_ev -0.274

PM7_COSMO_Area_square_ang 290.94

PM7_COSMO_Volue_cubic_ang 327.58

PM7_Electron_Affinity_ev 0.274

PM7_Ionization_Energy_ev 8.062

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -4.168

PM7_Electronigativity_ev 4.168

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 2.230639958911145

OPENEYE_Name 1-(6-chloro-2,2-dimethyl-1~{H}-quinolin-4-yl)pyrrolidin-2-one

SMILES c1cc(cc2c1NC(C=C2N3C(=O)CCC3)(C)C)Cl

Canonical_SMILES Clc1ccc2c(c1)C(=CC(N2)(C)C)N1CCCC1=O

InChI 1/C15H17ClN2O/c1-15(2)9-13(18-7-3-4-14(18)19)11-8-10(16)5-6-12(11)17-15/h5-6,8-9,17H,3-4,7H2,1-2H3

InChI_3D 1S/C15H17ClN2O/c1-15(2)9-13(18-7-3-4-14(18)19)11-8-10(16)5-6-12(11)17-15/h5-6,8-9,17H,3-4,7H2,1-2H3

AuxInfo 1/0/N:14,15,11,10,2,1,12,3,7,6,4,5,8,9,13,19,16,17,18/E:(1,2)/rA:36nCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4d7;;s9;s10;s11;s7;s13;s13;s5s13;s8s9s12;d9;s6;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4805,-.0073,0;2.6039,-.5053,0;3.399,-2.8493,0;3.0887,-3.7999,0;2.0872,-3.7958,0;1.7793,-2.8428,0;3.4848,1.0014,0;4.0927,2.6424,0;4.4687,.8229,0;2.6125,1.5125,0;2.5941,-2.2553,0;4.3515,-2.5446,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;3.0349,-4.297,0;3.5775,-3.905,0;1.5979,-3.8986,0;2.1379,-4.2933,0;1.5306,-2.409,0;1.322,-3.0451,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;4.558,1.3148,0;4.3795,.3309,0;4.9607,.7336,0;2.614,2.0125,0;

Duplicates CHEMBL109636

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109636.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109636.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109636.sdf

Formula	C₁₅H₁₇ClN₂O
MW	276.77
InChIKey	JIDSPWQNBGITRL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	3.5833
PSA	32.34
MR	85.4467
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.05095
PM7_Total_Energy_ev	-3006.65314
PM7_Electronic_Energy_ev	-21739.08569
PM7_Dipole_Debye	6.47703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.062
PM7_LUMO_Energy_ev	-0.274
PM7_COSMO_Area_square_ang	290.94
PM7_COSMO_Volue_cubic_ang	327.58
PM7_Electron_Affinity_ev	0.274
PM7_Ionization_Energy_ev	8.062
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-4.168
PM7_Electronigativity_ev	4.168
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	2.230639958911145
OPENEYE_Name	1-(6-chloro-2,2-dimethyl-1~{H}-quinolin-4-yl)pyrrolidin-2-one
SMILES	c1cc(cc2c1NC(C=C2N3C(=O)CCC3)(C)C)Cl
Canonical_SMILES	Clc1ccc2c(c1)C(=CC(N2)(C)C)N1CCCC1=O
InChI	1/C15H17ClN2O/c1-15(2)9-13(18-7-3-4-14(18)19)11-8-10(16)5-6-12(11)17-15/h5-6,8-9,17H,3-4,7H2,1-2H3
InChI_3D	1S/C15H17ClN2O/c1-15(2)9-13(18-7-3-4-14(18)19)11-8-10(16)5-6-12(11)17-15/h5-6,8-9,17H,3-4,7H2,1-2H3
AuxInfo	1/0/N:14,15,11,10,2,1,12,3,7,6,4,5,8,9,13,19,16,17,18/E:(1,2)/rA:36nCCCCCCCCCCCCCCCNNOClHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4d7;;s9;s10;s11;s7;s13;s13;s5s13;s8s9s12;d9;s6;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;/rC:.8707,1.5185,0;0,1.0089,0;.8707,-.4993,0;1.7371,0,0;1.7414,1.0089,0;;3.4805,-.0073,0;2.6039,-.5053,0;3.399,-2.8493,0;3.0887,-3.7999,0;2.0872,-3.7958,0;1.7793,-2.8428,0;3.4848,1.0014,0;4.0927,2.6424,0;4.4687,.8229,0;2.6125,1.5125,0;2.5941,-2.2553,0;4.3515,-2.5446,0;-.8653,-.5013,0;.8707,2.0185,0;-.4338,1.2576,0;.8712,-.9993,0;3.9121,-.2597,0;3.0349,-4.297,0;3.5775,-3.905,0;1.5979,-3.8986,0;2.1379,-4.2933,0;1.5306,-2.409,0;1.322,-3.0451,0;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;4.558,1.3148,0;4.3795,.3309,0;4.9607,.7336,0;2.614,2.0125,0;
Duplicates	CHEMBL109636
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109636.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109636.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109636.sdf