CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196338_p0 (2539109)

Formula C₂₃H₂₃N₃O₂

MW 373.45

InChIKey KEFLKWVDEZWQCI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 4.08928

PSA 58.26

MR 114.24

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.60358

PM7_Total_Energy_ev -4283.35804

PM7_Electronic_Energy_ev -34920.90781

PM7_Dipole_Debye 1.29108

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -1.175

PM7_COSMO_Area_square_ang 404.93

PM7_COSMO_Volue_cubic_ang 459.26

PM7_Electron_Affinity_ev 1.175

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 7.682

PM7_Global_Hardness_ev 3.841

PM7_Global_Softness_ev 0.26034886748242647

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -0.96025

PM7_Electrophilicity_ev 3.2752220775839627

OPENEYE_Name 4-[[2-oxo-1-[2-(1-piperidyl)ethyl]-6-quinolyl]oxy]benzonitrile

SMILES C(#N)c1ccc(cc1)Oc2ccc3c(c2)ccc(=O)n3CCN4CCCCC4

Canonical_SMILES N#Cc1ccc(cc1)Oc1ccc2c(c1)ccc(=O)n2CCN1CCCCC1

InChI 1/C23H23N3O2/c24-17-18-4-7-20(8-5-18)28-21-9-10-22-19(16-21)6-11-23(27)26(22)15-14-25-12-2-1-3-13-25/h4-11,16H,1-3,12-15H2

InChI_3D 1S/C23H23N3O2/c24-17-18-4-7-20(8-5-18)28-21-9-10-22-19(16-21)6-11-23(27)26(22)15-14-25-12-2-1-3-13-25/h4-11,16H,1-3,12-15H2

AuxInfo 1/0/N:17,18,19,2,3,14,5,6,7,4,15,20,21,23,22,8,1,9,10,12,13,11,16,24,26,25,27,28/E:(2,3)(4,5)(7,8)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s2d3;s8;s4d10;s5d6;s7d8;s10;d14;s15;;s17;s17;s18;s19;;s22;t1;s11s16s22;s20s21s23;d16;s12s13;s2;s3;s4;s5;s6;s7;s8;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-4.9914,1.8729,0;-3.2608,1.8779,0;-4.1261,.3741,0;.8707,1.5185,0;-2.3895,1.3766,0;-3.2548,-.1272,0;0,1.0089,0;.8707,-.4993,0;-4.1246,1.3742,0;1.7371,0,0;1.7414,1.0089,0;-2.3821,.3715,0;;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6271,6.5229,0;3.4931,6.0229,0;1.7582,6.0279,0;3.4902,5.0177,0;1.7552,5.0227,0;2.6154,2.5125,0;2.6183,3.5125,0;-5.8582,2.3716,0;2.6125,1.5125,0;2.6212,4.5125,0;4.3535,1.4968,0;-.8653,-.5013,0;-3.2622,2.3779,0;-4.5591,.1241,0;.8707,2.0185,0;-1.9576,1.6285,0;-3.2556,-.6272,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.3072,6.9071,0;2.9492,6.9053,0;3.6646,6.4925,0;3.9854,5.9351,0;1.2654,5.943,0;1.5894,6.4986,0;3.9827,5.104,0;3.6617,4.548,0;1.581,4.554,0;1.2633,5.1119,0;3.1154,2.511,0;2.1154,2.514,0;2.1183,3.5139,0;3.1183,3.511,0;

Duplicates CHEMBL5196338_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196338_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196338_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196338_p0.sdf

Formula	C₂₃H₂₃N₃O₂
MW	373.45
InChIKey	KEFLKWVDEZWQCI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	4.08928
PSA	58.26
MR	114.24
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.60358
PM7_Total_Energy_ev	-4283.35804
PM7_Electronic_Energy_ev	-34920.90781
PM7_Dipole_Debye	1.29108
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-1.175
PM7_COSMO_Area_square_ang	404.93
PM7_COSMO_Volue_cubic_ang	459.26
PM7_Electron_Affinity_ev	1.175
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	7.682
PM7_Global_Hardness_ev	3.841
PM7_Global_Softness_ev	0.26034886748242647
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-0.96025
PM7_Electrophilicity_ev	3.2752220775839627
OPENEYE_Name	4-[[2-oxo-1-[2-(1-piperidyl)ethyl]-6-quinolyl]oxy]benzonitrile
SMILES	C(#N)c1ccc(cc1)Oc2ccc3c(c2)ccc(=O)n3CCN4CCCCC4
Canonical_SMILES	N#Cc1ccc(cc1)Oc1ccc2c(c1)ccc(=O)n2CCN1CCCCC1
InChI	1/C23H23N3O2/c24-17-18-4-7-20(8-5-18)28-21-9-10-22-19(16-21)6-11-23(27)26(22)15-14-25-12-2-1-3-13-25/h4-11,16H,1-3,12-15H2
InChI_3D	1S/C23H23N3O2/c24-17-18-4-7-20(8-5-18)28-21-9-10-22-19(16-21)6-11-23(27)26(22)15-14-25-12-2-1-3-13-25/h4-11,16H,1-3,12-15H2
AuxInfo	1/0/N:17,18,19,2,3,14,5,6,7,4,15,20,21,23,22,8,1,9,10,12,13,11,16,24,26,25,27,28/E:(2,3)(4,5)(7,8)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s2d3;s8;s4d10;s5d6;s7d8;s10;d14;s15;;s17;s17;s18;s19;;s22;t1;s11s16s22;s20s21s23;d16;s12s13;s2;s3;s4;s5;s6;s7;s8;s14;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:-4.9914,1.8729,0;-3.2608,1.8779,0;-4.1261,.3741,0;.8707,1.5185,0;-2.3895,1.3766,0;-3.2548,-.1272,0;0,1.0089,0;.8707,-.4993,0;-4.1246,1.3742,0;1.7371,0,0;1.7414,1.0089,0;-2.3821,.3715,0;;2.6039,-.5053,0;3.4805,-.0073,0;3.4848,1.0014,0;2.6271,6.5229,0;3.4931,6.0229,0;1.7582,6.0279,0;3.4902,5.0177,0;1.7552,5.0227,0;2.6154,2.5125,0;2.6183,3.5125,0;-5.8582,2.3716,0;2.6125,1.5125,0;2.6212,4.5125,0;4.3535,1.4968,0;-.8653,-.5013,0;-3.2622,2.3779,0;-4.5591,.1241,0;.8707,2.0185,0;-1.9576,1.6285,0;-3.2556,-.6272,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.3072,6.9071,0;2.9492,6.9053,0;3.6646,6.4925,0;3.9854,5.9351,0;1.2654,5.943,0;1.5894,6.4986,0;3.9827,5.104,0;3.6617,4.548,0;1.581,4.554,0;1.2633,5.1119,0;3.1154,2.511,0;2.1154,2.514,0;2.1183,3.5139,0;3.1183,3.511,0;
Duplicates	CHEMBL5196338_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196338_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196338_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196338_p0.sdf