CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196338_p7 (2539110)

Formula C₂₃H₂₄N₃O₂

MW 374.46

InChIKey KEFLKWVDEZWQCI-HCABAMARNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 4.30348

PSA 59.46

MR 115.203

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.33474

PM7_Total_Energy_ev -4291.0706

PM7_Electronic_Energy_ev -35620.02397

PM7_Dipole_Debye 16.88188

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.726

PM7_LUMO_Energy_ev -3.964

PM7_COSMO_Area_square_ang 397.31

PM7_COSMO_Volue_cubic_ang 460.43

PM7_Electron_Affinity_ev 3.964

PM7_Ionization_Energy_ev 11.726

PM7_Energy_Gap_ev 7.762

PM7_Global_Hardness_ev 3.881

PM7_Global_Softness_ev 0.2576655501159495

PM7_Chemical_Potential_ev -7.845

PM7_Electronigativity_ev 7.845

PM7_Back_Donation_Energy_ev -0.97025

PM7_Electrophilicity_ev 7.928887528987374

OPENEYE_Name 4-[[2-oxo-1-(2-piperidin-1-ium-1-ylethyl)-6-quinolyl]oxy]benzonitrile

SMILES C(#N)c1ccc(cc1)Oc2ccc3c(c2)ccc(=O)n3CC[NH+]4CCCCC4

Canonical_SMILES N#Cc1ccc(cc1)Oc1ccc2c(c1)ccc(=O)n2CC[NH+]1CCCCC1

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/p+1/fC23H24N3O2/h25H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;3.9232,6.7962,0;4.2634,5.8558,0;2.9397,6.9775,0;3.6135,5.089,0;2.2899,6.2107,0;2.6154,2.5125,0;2.6183,3.5125,0;-5.8582,2.3716,0;2.6125,1.5125,0;2.6234,5.2625,0;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;3.9261,7.2962,0;4.4159,6.8811,0;4.6971,6.1045,0;4.5833,5.4715,0;2.5082,7.2301,0;3.1139,7.4462,0;4.0458,4.8377,0;3.442,4.6193,0;1.8547,5.9645,0;1.9711,6.5959,0;3.1154,2.511,0;2.1154,2.514,0;2.1183,3.5139,0;3.1183,3.511,0;2.1304,5.179,0;

Duplicates CHEMBL5196338_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196338_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196338_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196338_p7.sdf

Formula	C₂₃H₂₄N₃O₂
MW	374.46
InChIKey	KEFLKWVDEZWQCI-HCABAMARNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	4.30348
PSA	59.46
MR	115.203
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.33474
PM7_Total_Energy_ev	-4291.0706
PM7_Electronic_Energy_ev	-35620.02397
PM7_Dipole_Debye	16.88188
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.726
PM7_LUMO_Energy_ev	-3.964
PM7_COSMO_Area_square_ang	397.31
PM7_COSMO_Volue_cubic_ang	460.43
PM7_Electron_Affinity_ev	3.964
PM7_Ionization_Energy_ev	11.726
PM7_Energy_Gap_ev	7.762
PM7_Global_Hardness_ev	3.881
PM7_Global_Softness_ev	0.2576655501159495
PM7_Chemical_Potential_ev	-7.845
PM7_Electronigativity_ev	7.845
PM7_Back_Donation_Energy_ev	-0.97025
PM7_Electrophilicity_ev	7.928887528987374
OPENEYE_Name	4-[[2-oxo-1-(2-piperidin-1-ium-1-ylethyl)-6-quinolyl]oxy]benzonitrile
SMILES	C(#N)c1ccc(cc1)Oc2ccc3c(c2)ccc(=O)n3CC[NH+]4CCCCC4
Canonical_SMILES	N#Cc1ccc(cc1)Oc1ccc2c(c1)ccc(=O)n2CC[NH+]1CCCCC1
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/p+1/fC23H24N3O2/h25H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;3.9232,6.7962,0;4.2634,5.8558,0;2.9397,6.9775,0;3.6135,5.089,0;2.2899,6.2107,0;2.6154,2.5125,0;2.6183,3.5125,0;-5.8582,2.3716,0;2.6125,1.5125,0;2.6234,5.2625,0;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;3.9261,7.2962,0;4.4159,6.8811,0;4.6971,6.1045,0;4.5833,5.4715,0;2.5082,7.2301,0;3.1139,7.4462,0;4.0458,4.8377,0;3.442,4.6193,0;1.8547,5.9645,0;1.9711,6.5959,0;3.1154,2.511,0;2.1154,2.514,0;2.1183,3.5139,0;3.1183,3.511,0;2.1304,5.179,0;
Duplicates	CHEMBL5196338_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196338_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196338_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196338_p7.sdf