CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194066 (2536638)

Formula C₂₃H₂₁N₃O₃

MW 387.44

InChIKey YQKCBPFAWJFUHP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.22798

PSA 75.45

MR 113.205

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.2421

PM7_Total_Energy_ev -4551.33417

PM7_Electronic_Energy_ev -35348.41204

PM7_Dipole_Debye 5.78629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.144

PM7_LUMO_Energy_ev -1.411

PM7_COSMO_Area_square_ang 416.52

PM7_COSMO_Volue_cubic_ang 460.5

PM7_Electron_Affinity_ev 1.411

PM7_Ionization_Energy_ev 9.144

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -5.2775

PM7_Electronigativity_ev 5.2775

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 3.601707778352515

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

SMILES C(#N)c1ccc(cc1)Oc2ccc3c(c2)ccc(n3)OCC(=O)N4CCCCC4

Canonical_SMILES N#Cc1ccc(cc1)Oc1ccc2c(c1)ccc(n2)OCC(=O)N1CCCCC1

InChI 1/C23H21N3O3/c24-15-17-4-7-19(8-5-17)29-20-9-10-21-18(14-20)6-11-22(25-21)28-16-23(27)26-12-2-1-3-13-26/h4-11,14H,1-3,12-13,16H2

InChI_3D 1S/C23H21N3O3/c24-15-17-4-7-19(8-5-17)29-20-9-10-21-18(14-20)6-11-22(25-21)28-16-23(27)26-12-2-1-3-13-26/h4-11,14H,1-3,12-13,16H2

AuxInfo 1/0/N:18,19,20,2,3,4,6,7,8,5,9,21,22,10,1,23,11,12,14,15,13,16,17,24,25,26,27,29,28/E:(2,3)(4,5)(7,8)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d5;d4;;s1s2d3;s4s10;s5d12;s6d7;s8d10;s9;;;s18;s18;s19;s20;s17;t1;s13d16;s17s21s22;d17;s14s15;s16s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;2.6039,-.5053,0;.8707,1.5185,0;-2.3895,1.3766,0;-3.2548,-.1272,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;-4.1246,1.3742,0;1.7371,0,0;1.7414,1.0089,0;-2.3821,.3715,0;;3.4848,1.0014,0;4.3641,3.4967,0;1.7651,5.0158,0;2.6324,5.5137,0;1.7569,4.0158,0;3.5002,5.0065,0;2.6247,3.5086,0;4.3588,2.4968,0;-5.8582,2.3716,0;2.6125,1.5125,0;3.5008,4.0014,0;5.2328,3.9921,0;-.8653,-.5013,0;4.3535,1.4968,0;-3.2622,2.3779,0;-4.5591,.1241,0;2.6011,-1.0053,0;.8707,2.0185,0;-1.9576,1.6285,0;-3.2556,-.6272,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;1.2722,4.9321,0;1.5962,5.4864,0;2.3123,5.8979,0;2.9555,5.8954,0;1.5829,3.5471,0;1.2651,4.1062,0;3.6728,5.4758,0;3.9925,4.919,0;2.9426,3.1226,0;2.3005,3.1279,0;4.8588,2.4941,0;3.8588,2.4994,0;

Duplicates CHEMBL5194066

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194066.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194066.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194066.sdf

Formula	C₂₃H₂₁N₃O₃
MW	387.44
InChIKey	YQKCBPFAWJFUHP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.22798
PSA	75.45
MR	113.205
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.2421
PM7_Total_Energy_ev	-4551.33417
PM7_Electronic_Energy_ev	-35348.41204
PM7_Dipole_Debye	5.78629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.144
PM7_LUMO_Energy_ev	-1.411
PM7_COSMO_Area_square_ang	416.52
PM7_COSMO_Volue_cubic_ang	460.5
PM7_Electron_Affinity_ev	1.411
PM7_Ionization_Energy_ev	9.144
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-5.2775
PM7_Electronigativity_ev	5.2775
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	3.601707778352515
OPENEYE_Name	4-[[2-[2-oxo-2-(1-piperidyl)ethoxy]-6-quinolyl]oxy]benzonitrile
SMILES	C(#N)c1ccc(cc1)Oc2ccc3c(c2)ccc(n3)OCC(=O)N4CCCCC4
Canonical_SMILES	N#Cc1ccc(cc1)Oc1ccc2c(c1)ccc(n2)OCC(=O)N1CCCCC1
InChI	1/C23H21N3O3/c24-15-17-4-7-19(8-5-17)29-20-9-10-21-18(14-20)6-11-22(25-21)28-16-23(27)26-12-2-1-3-13-26/h4-11,14H,1-3,12-13,16H2
InChI_3D	1S/C23H21N3O3/c24-15-17-4-7-19(8-5-17)29-20-9-10-21-18(14-20)6-11-22(25-21)28-16-23(27)26-12-2-1-3-13-26/h4-11,14H,1-3,12-13,16H2
AuxInfo	1/0/N:18,19,20,2,3,4,6,7,8,5,9,21,22,10,1,23,11,12,14,15,13,16,17,24,25,26,27,29,28/E:(2,3)(4,5)(7,8)(12,13)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d2;s3;d5;d4;;s1s2d3;s4s10;s5d12;s6d7;s8d10;s9;;;s18;s18;s19;s20;s17;t1;s13d16;s17s21s22;d17;s14s15;s16s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;2.6039,-.5053,0;.8707,1.5185,0;-2.3895,1.3766,0;-3.2548,-.1272,0;0,1.0089,0;3.4805,-.0073,0;.8707,-.4993,0;-4.1246,1.3742,0;1.7371,0,0;1.7414,1.0089,0;-2.3821,.3715,0;;3.4848,1.0014,0;4.3641,3.4967,0;1.7651,5.0158,0;2.6324,5.5137,0;1.7569,4.0158,0;3.5002,5.0065,0;2.6247,3.5086,0;4.3588,2.4968,0;-5.8582,2.3716,0;2.6125,1.5125,0;3.5008,4.0014,0;5.2328,3.9921,0;-.8653,-.5013,0;4.3535,1.4968,0;-3.2622,2.3779,0;-4.5591,.1241,0;2.6011,-1.0053,0;.8707,2.0185,0;-1.9576,1.6285,0;-3.2556,-.6272,0;-.4338,1.2576,0;3.9121,-.2597,0;.8712,-.9993,0;1.2722,4.9321,0;1.5962,5.4864,0;2.3123,5.8979,0;2.9555,5.8954,0;1.5829,3.5471,0;1.2651,4.1062,0;3.6728,5.4758,0;3.9925,4.919,0;2.9426,3.1226,0;2.3005,3.1279,0;4.8588,2.4941,0;3.8588,2.4994,0;
Duplicates	CHEMBL5194066
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194066.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194066.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194066.sdf