CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109391 (10083)

Formula C₁₆H₁₇N₃O

MW 267.33

InChIKey SKUMDJQBEBFLGF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.80158

PSA 56.13

MR 85.1517

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.01174

PM7_Total_Energy_ev -3048.18508

PM7_Electronic_Energy_ev -22383.23539

PM7_Dipole_Debye 8.74812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.353

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 295.5

PM7_COSMO_Volue_cubic_ang 331.03

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 8.353

PM7_Energy_Gap_ev 7.943

PM7_Global_Hardness_ev 3.9715

PM7_Global_Softness_ev 0.2517940324814302

PM7_Chemical_Potential_ev -4.3815

PM7_Electronigativity_ev 4.3815

PM7_Back_Donation_Energy_ev -0.992875

PM7_Electrophilicity_ev 2.4169132884300644

OPENEYE_Name 2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-1~{H}-quinoline-6-carbonitrile

SMILES C(#N)c1ccc2c(c1)C(=CC(N2)(C)C)N3C(=O)CCC3

Canonical_SMILES N#Cc1ccc2c(c1)C(=CC(N2)(C)C)N1CCCC1=O

InChI 1/C16H17N3O/c1-16(2)9-14(19-7-3-4-15(19)20)12-8-11(10-17)5-6-13(12)18-16/h5-6,8-9,18H,3-4,7H2,1-2H3

InChI_3D 1S/C16H17N3O/c1-16(2)9-14(19-7-3-4-15(19)20)12-8-11(10-17)5-6-13(12)18-16/h5-6,8-9,18H,3-4,7H2,1-2H3

AuxInfo 1/0/N:15,16,12,11,2,3,13,4,8,1,5,6,7,9,10,14,17,18,19,20/E:(1,2)/rA:37nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;s6d8;;s10;s11;s12;s8;s14;s14;t1;s7s14;s9s10s13;d10;s2;s3;s4;s8;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s18;/rC:-.8653,-.5013,0;0,1.0089,0;.8707,1.5185,0;.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;-1.7306,-1.0025,0;2.6125,1.5125,0;2.5941,-2.2553,0;4.3515,-2.5446,0;-.4338,1.2576,0;.8707,2.0185,0;.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 CHEMBL109391

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109391.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109391.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109391.sdf

Formula	C₁₆H₁₇N₃O
MW	267.33
InChIKey	SKUMDJQBEBFLGF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.80158
PSA	56.13
MR	85.1517
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.01174
PM7_Total_Energy_ev	-3048.18508
PM7_Electronic_Energy_ev	-22383.23539
PM7_Dipole_Debye	8.74812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.353
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	295.5
PM7_COSMO_Volue_cubic_ang	331.03
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	8.353
PM7_Energy_Gap_ev	7.943
PM7_Global_Hardness_ev	3.9715
PM7_Global_Softness_ev	0.2517940324814302
PM7_Chemical_Potential_ev	-4.3815
PM7_Electronigativity_ev	4.3815
PM7_Back_Donation_Energy_ev	-0.992875
PM7_Electrophilicity_ev	2.4169132884300644
OPENEYE_Name	2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-1~{H}-quinoline-6-carbonitrile
SMILES	C(#N)c1ccc2c(c1)C(=CC(N2)(C)C)N3C(=O)CCC3
Canonical_SMILES	N#Cc1ccc2c(c1)C(=CC(N2)(C)C)N1CCCC1=O
InChI	1/C16H17N3O/c1-16(2)9-14(19-7-3-4-15(19)20)12-8-11(10-17)5-6-13(12)18-16/h5-6,8-9,18H,3-4,7H2,1-2H3
InChI_3D	1S/C16H17N3O/c1-16(2)9-14(19-7-3-4-15(19)20)12-8-11(10-17)5-6-13(12)18-16/h5-6,8-9,18H,3-4,7H2,1-2H3
AuxInfo	1/0/N:15,16,12,11,2,3,13,4,8,1,5,6,7,9,10,14,17,18,19,20/E:(1,2)/rA:37nCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:;d2;;s1s2d4;s4;s3d6;;s6d8;;s10;s11;s12;s8;s14;s14;t1;s7s14;s9s10s13;d10;s2;s3;s4;s8;s11;s11;s12;s12;s13;s13;s15;s15;s15;s16;s16;s16;s18;/rC:-.8653,-.5013,0;0,1.0089,0;.8707,1.5185,0;.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;-1.7306,-1.0025,0;2.6125,1.5125,0;2.5941,-2.2553,0;4.3515,-2.5446,0;-.4338,1.2576,0;.8707,2.0185,0;.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	CHEMBL109391
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109391.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109391.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109391.sdf