CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196984 (2539832)

Formula C₂₂H₁₇NO₂

MW 327.38

InChIKey IYYZGCVLZRKSIM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.2

logP 5.7027

PSA 31.35

MR 100.187

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.55726

PM7_Total_Energy_ev -3706.61895

PM7_Electronic_Energy_ev -28035.19603

PM7_Dipole_Debye 0.6182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 354.2

PM7_COSMO_Volue_cubic_ang 391.93

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 7.689

PM7_Global_Hardness_ev 3.8445

PM7_Global_Softness_ev 0.2601118480946807

PM7_Chemical_Potential_ev -4.8795

PM7_Electronigativity_ev 4.8795

PM7_Back_Donation_Energy_ev -0.961125

PM7_Electrophilicity_ev 3.0965691572376124

OPENEYE_Name 2-(4-methoxyphenyl)-4-phenoxy-quinoline

SMILES c1ccc(cc1)Oc2cc(nc3c2cccc3)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)c1cc(Oc2ccccc2)c2c(n1)cccc2

InChI 1/C22H17NO2/c1-24-17-13-11-16(12-14-17)21-15-22(25-18-7-3-2-4-8-18)19-9-5-6-10-20(19)23-21/h2-15H,1H3

InChI_3D 1S/C22H17NO2/c1-24-17-13-11-16(12-14-17)21-15-22(25-18-7-3-2-4-8-18)19-9-5-6-10-20(19)23-21/h2-15H,1H3

AuxInfo 1/0/N:22,1,4,5,2,3,10,11,6,9,7,8,12,13,14,16,19,18,15,17,21,20,23,25,24/E:(3,4)(7,8)(11,12)(13,14)/rA:42nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;s3;s4;d5;d7;s8;;d6;s7d8;d9s15;d10s11;s12d13;d14s15;s14s16;;s17d21;s18s20;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;/rC:5.8444,-3.4036,0;;0,1.0089,0;5.8529,-2.4036,0;4.977,-3.9013,0;.8707,-.4993,0;4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;4.9852,-1.8962,0;4.1093,-3.3939,0;5.2291,2.9948,0;6.0886,1.4876,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;4.109,-2.3887,0;6.0999,2.4927,0;2.6039,-.5053,0;3.4848,1.0014,0;6.9739,3.988,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.9686,2.988,0;6.276,-3.656,0;-.4326,-.2506,0;-.4338,1.2576,0;6.2876,-2.1567,0;4.9749,-4.4013,0;.8712,-.9993,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;4.9894,-1.3962,0;3.6756,-3.6427,0;5.2303,3.4948,0;6.5195,1.234,0;3.9121,-.2597,0;7.4739,3.9854,0;6.4739,3.9907,0;6.9766,4.488,0;

Duplicates CHEMBL5196984

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196984.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196984.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196984.sdf

Formula	C₂₂H₁₇NO₂
MW	327.38
InChIKey	IYYZGCVLZRKSIM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.2
logP	5.7027
PSA	31.35
MR	100.187
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.55726
PM7_Total_Energy_ev	-3706.61895
PM7_Electronic_Energy_ev	-28035.19603
PM7_Dipole_Debye	0.6182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	354.2
PM7_COSMO_Volue_cubic_ang	391.93
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	7.689
PM7_Global_Hardness_ev	3.8445
PM7_Global_Softness_ev	0.2601118480946807
PM7_Chemical_Potential_ev	-4.8795
PM7_Electronigativity_ev	4.8795
PM7_Back_Donation_Energy_ev	-0.961125
PM7_Electrophilicity_ev	3.0965691572376124
OPENEYE_Name	2-(4-methoxyphenyl)-4-phenoxy-quinoline
SMILES	c1ccc(cc1)Oc2cc(nc3c2cccc3)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)c1cc(Oc2ccccc2)c2c(n1)cccc2
InChI	1/C22H17NO2/c1-24-17-13-11-16(12-14-17)21-15-22(25-18-7-3-2-4-8-18)19-9-5-6-10-20(19)23-21/h2-15H,1H3
InChI_3D	1S/C22H17NO2/c1-24-17-13-11-16(12-14-17)21-15-22(25-18-7-3-2-4-8-18)19-9-5-6-10-20(19)23-21/h2-15H,1H3
AuxInfo	1/0/N:22,1,4,5,2,3,10,11,6,9,7,8,12,13,14,16,19,18,15,17,21,20,23,25,24/E:(3,4)(7,8)(11,12)(13,14)/rA:42nCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;s3;s4;d5;d7;s8;;d6;s7d8;d9s15;d10s11;s12d13;d14s15;s14s16;;s17d21;s18s20;s19s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s22;/rC:5.8444,-3.4036,0;;0,1.0089,0;5.8529,-2.4036,0;4.977,-3.9013,0;.8707,-.4993,0;4.3559,2.4968,0;5.2154,.9896,0;.8707,1.5185,0;4.9852,-1.8962,0;4.1093,-3.3939,0;5.2291,2.9948,0;6.0886,1.4876,0;3.4805,-.0073,0;1.7371,0,0;4.3535,1.4968,0;1.7414,1.0089,0;4.109,-2.3887,0;6.0999,2.4927,0;2.6039,-.5053,0;3.4848,1.0014,0;6.9739,3.988,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.9686,2.988,0;6.276,-3.656,0;-.4326,-.2506,0;-.4338,1.2576,0;6.2876,-2.1567,0;4.9749,-4.4013,0;.8712,-.9993,0;3.9239,2.7485,0;5.212,.4897,0;.8707,2.0185,0;4.9894,-1.3962,0;3.6756,-3.6427,0;5.2303,3.4948,0;6.5195,1.234,0;3.9121,-.2597,0;7.4739,3.9854,0;6.4739,3.9907,0;6.9766,4.488,0;
Duplicates	CHEMBL5196984
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196984.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196984.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196984.sdf