CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108317_s0 (8878)

Formula C₁₉H₁₇NO₅

MW 339.35

InChIKey KCYKVBTUCABITM-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.8876

PSA 77.88

MR 92.6288

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.76575

PM7_Total_Energy_ev -4224.50755

PM7_Electronic_Energy_ev -30374.87972

PM7_Dipole_Debye 6.29608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.041

PM7_LUMO_Energy_ev -1.112

PM7_COSMO_Area_square_ang 357.66

PM7_COSMO_Volue_cubic_ang 386.13

PM7_Electron_Affinity_ev 1.112

PM7_Ionization_Energy_ev 9.041

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -5.0765

PM7_Electronigativity_ev 5.0765

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 3.250202074662631

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

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

Canonical_SMILES COc1ccc2c(c1)nc(cc2)Oc1ccc(cc1)O[C@@H](C(=O)O)C

InChI 1/C19H17NO5/c1-12(19(21)22)24-14-6-8-15(9-7-14)25-18-10-4-13-3-5-16(23-2)11-17(13)20-18/h3-12H,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H17NO5/c1-12(19(21)22)24-14-6-8-15(9-7-14)25-18-10-4-13-3-5-16(23-2)11-17(13)20-18/h3-12H,1-2H3,(H,21,22)/t12-/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,6,7,4,5,8,9,19,10,13,12,14,11,15,16,20,21,22,24,25,23/E:(6,7)(8,9)(21,22)/F:17,18,1,2,3,6,7,4,5,8,9,19,10,13,12,14,11,15,16,20,22,21,24,25,23/E:(6,7)(8,9)/rA:42cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;s1s2;s9d10;s4d5;s6d7;s3d9;s8;;;;s16s17;s11d15;d16;s16;s12s15;s14s18;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s22;/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;-.8705,2.5063,0;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;-.8675,1.5063,0;4.3749,5.5071,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4326,-.2506,0;5.6603,2.7367,0;3.06,2.7506,0;5.6694,4.2412,0;3.0669,4.2551,0;3.9121,-.2597,0;.8707,2.0185,0;5.1825,7.1189,0;4.3138,6.6235,0;4.5005,7.3055,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;5.4912,5.5682,0;7.4099,6.2409,0;

Duplicates CHEMBL108317_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108317_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108317_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108317_s0.sdf

Formula	C₁₉H₁₇NO₅
MW	339.35
InChIKey	KCYKVBTUCABITM-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.8876
PSA	77.88
MR	92.6288
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.76575
PM7_Total_Energy_ev	-4224.50755
PM7_Electronic_Energy_ev	-30374.87972
PM7_Dipole_Debye	6.29608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.041
PM7_LUMO_Energy_ev	-1.112
PM7_COSMO_Area_square_ang	357.66
PM7_COSMO_Volue_cubic_ang	386.13
PM7_Electron_Affinity_ev	1.112
PM7_Ionization_Energy_ev	9.041
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-5.0765
PM7_Electronigativity_ev	5.0765
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	3.250202074662631
OPENEYE_Name	(2~{R})-2-[4-[(7-methoxy-2-quinolyl)oxy]phenoxy]propanoic acid
SMILES	c1cc(cc2c1ccc(n2)Oc3ccc(cc3)OC(C(=O)O)C)OC
Canonical_SMILES	COc1ccc2c(c1)nc(cc2)Oc1ccc(cc1)O[C@@H](C(=O)O)C
InChI	1/C19H17NO5/c1-12(19(21)22)24-14-6-8-15(9-7-14)25-18-10-4-13-3-5-16(23-2)11-17(13)20-18/h3-12H,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H17NO5/c1-12(19(21)22)24-14-6-8-15(9-7-14)25-18-10-4-13-3-5-16(23-2)11-17(13)20-18/h3-12H,1-2H3,(H,21,22)/t12-/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,6,7,4,5,8,9,19,10,13,12,14,11,15,16,20,21,22,24,25,23/E:(6,7)(8,9)(21,22)/F:17,18,1,2,3,6,7,4,5,8,9,19,10,13,12,14,11,15,16,20,22,21,24,25,23/E:(6,7)(8,9)/rA:42cCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;;;d4;s5;d2;;s1s2;s9d10;s4d5;s6d7;s3d9;s8;;;;s16s17;s11d15;d16;s16;s12s15;s14s18;s13s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s22;/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;-.8705,2.5063,0;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;-.8675,1.5063,0;4.3749,5.5071,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4326,-.2506,0;5.6603,2.7367,0;3.06,2.7506,0;5.6694,4.2412,0;3.0669,4.2551,0;3.9121,-.2597,0;.8707,2.0185,0;5.1825,7.1189,0;4.3138,6.6235,0;4.5005,7.3055,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;5.4912,5.5682,0;7.4099,6.2409,0;
Duplicates	CHEMBL108317_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108317_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108317_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108317_s0.sdf