CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107189_s0 (7646)

Formula C₁₈H₁₄ClNO₄

MW 343.77

InChIKey IQNYPEGLBLCEAY-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 4.5324

PSA 68.65

MR 91.1468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.76775

PM7_Total_Energy_ev -4033.11587

PM7_Electronic_Energy_ev -28195.55127

PM7_Dipole_Debye 3.83134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -1.468

PM7_COSMO_Area_square_ang 347.98

PM7_COSMO_Volue_cubic_ang 376.82

PM7_Electron_Affinity_ev 1.468

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -5.4075

PM7_Electronigativity_ev 5.4075

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 3.711264913060033

OPENEYE_Name (2~{R})-2-[4-[(7-chloro-2-quinolyl)oxy]phenoxy]propanoic acid

SMILES c1cc(cc2c1ccc(n2)Oc3ccc(cc3)OC(C(=O)O)C)Cl

Canonical_SMILES C[C@H](C(=O)O)Oc1ccc(cc1)Oc1ccc2c(n1)cc(cc2)Cl

InChI 1/C18H14ClNO4/c1-11(18(21)22)23-14-5-7-15(8-6-14)24-17-9-3-12-2-4-13(19)10-16(12)20-17/h2-11H,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H14ClNO4/c1-11(18(21)22)23-14-5-7-15(8-6-14)24-17-9-3-12-2-4-13(19)10-16(12)20-17/h2-11H,1H3,(H,21,22)/t11-/m1/s1

AuxInfo 1/1/N:17,1,2,7,5,6,3,4,8,9,18,10,14,13,12,11,15,16,24,19,20,21,23,22/E:(5,6)(7,8)(21,22)/F:17,1,2,7,5,6,3,4,8,9,18,10,14,13,12,11,15,16,24,19,21,20,23,22/E:(5,6)(7,8)/rA:38cCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;d2;;s1s2;s9d10;s3d4;s5d6;s7d9;s8;;;s16s17;s11d15;d16;s16;s12s15;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s21;/rC:.8707,-.4993,0;2.6039,-.5053,0;5.229,2.9896,0;3.494,2.9989,0;5.2343,3.9948,0;3.4993,4.0041,0;;3.4805,-.0073,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;4.3588,2.4968,0;4.3695,4.5071,0;0,1.0089,0;3.4848,1.0014,0;6.1122,6.4979,0;4.7482,6.8712,0;5.2436,6.0025,0;2.6125,1.5125,0;6.1176,7.4978,0;6.9756,5.9933,0;4.3535,1.4968,0;4.3749,5.5071,0;-.8675,1.5063,0;.8712,-.9993,0;2.6011,-1.0053,0;5.6603,2.7367,0;3.06,2.7506,0;5.6694,4.2412,0;3.0669,4.2551,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;5.1825,7.1189,0;4.3138,6.6235,0;4.5005,7.3055,0;5.4912,5.5682,0;7.4099,6.2409,0;

Duplicates CHEMBL107189_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107189_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107189_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107189_s0.sdf

Formula	C₁₈H₁₄ClNO₄
MW	343.77
InChIKey	IQNYPEGLBLCEAY-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	4.5324
PSA	68.65
MR	91.1468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.76775
PM7_Total_Energy_ev	-4033.11587
PM7_Electronic_Energy_ev	-28195.55127
PM7_Dipole_Debye	3.83134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-1.468
PM7_COSMO_Area_square_ang	347.98
PM7_COSMO_Volue_cubic_ang	376.82
PM7_Electron_Affinity_ev	1.468
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-5.4075
PM7_Electronigativity_ev	5.4075
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	3.711264913060033
OPENEYE_Name	(2~{R})-2-[4-[(7-chloro-2-quinolyl)oxy]phenoxy]propanoic acid
SMILES	c1cc(cc2c1ccc(n2)Oc3ccc(cc3)OC(C(=O)O)C)Cl
Canonical_SMILES	C[C@H](C(=O)O)Oc1ccc(cc1)Oc1ccc2c(n1)cc(cc2)Cl
InChI	1/C18H14ClNO4/c1-11(18(21)22)23-14-5-7-15(8-6-14)24-17-9-3-12-2-4-13(19)10-16(12)20-17/h2-11H,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H14ClNO4/c1-11(18(21)22)23-14-5-7-15(8-6-14)24-17-9-3-12-2-4-13(19)10-16(12)20-17/h2-11H,1H3,(H,21,22)/t11-/m1/s1
AuxInfo	1/1/N:17,1,2,7,5,6,3,4,8,9,18,10,14,13,12,11,15,16,24,19,20,21,23,22/E:(5,6)(7,8)(21,22)/F:17,1,2,7,5,6,3,4,8,9,18,10,14,13,12,11,15,16,24,19,21,20,23,22/E:(5,6)(7,8)/rA:38cCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;d2;;s1s2;s9d10;s3d4;s5d6;s7d9;s8;;;s16s17;s11d15;d16;s16;s12s15;s13s18;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s21;/rC:.8707,-.4993,0;2.6039,-.5053,0;5.229,2.9896,0;3.494,2.9989,0;5.2343,3.9948,0;3.4993,4.0041,0;;3.4805,-.0073,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;4.3588,2.4968,0;4.3695,4.5071,0;0,1.0089,0;3.4848,1.0014,0;6.1122,6.4979,0;4.7482,6.8712,0;5.2436,6.0025,0;2.6125,1.5125,0;6.1176,7.4978,0;6.9756,5.9933,0;4.3535,1.4968,0;4.3749,5.5071,0;-.8675,1.5063,0;.8712,-.9993,0;2.6011,-1.0053,0;5.6603,2.7367,0;3.06,2.7506,0;5.6694,4.2412,0;3.0669,4.2551,0;-.4326,-.2506,0;3.9121,-.2597,0;.8707,2.0185,0;5.1825,7.1189,0;4.3138,6.6235,0;4.5005,7.3055,0;5.4912,5.5682,0;7.4099,6.2409,0;
Duplicates	CHEMBL107189_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107189_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107189_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107189_s0.sdf