CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193617 (2536124)

Formula C₁₈H₁₅NO₄

MW 309.32

InChIKey SOVSKPXDTFLBRV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

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 2.4

logP 3.306

PSA 68.65

MR 86.0245

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.59719

PM7_Total_Energy_ev -3779.65669

PM7_Electronic_Energy_ev -25503.21836

PM7_Dipole_Debye 5.12449

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.312

PM7_LUMO_Energy_ev -1.235

PM7_COSMO_Area_square_ang 334.8

PM7_COSMO_Volue_cubic_ang 354.75

PM7_Electron_Affinity_ev 1.235

PM7_Ionization_Energy_ev 9.312

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev -5.2735

PM7_Electronigativity_ev 5.2735

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 3.4430855825182616

OPENEYE_Name methyl 3-hydroxy-5-(2-quinolylmethoxy)benzoate

SMILES c1ccc2c(c1)ccc(n2)COc3cc(cc(c3)O)C(=O)OC

Canonical_SMILES COC(=O)c1cc(OCc2ccc3c(n2)cccc3)cc(c1)O

InChI 1/C18H15NO4/c1-22-18(21)13-8-15(20)10-16(9-13)23-11-14-7-6-12-4-2-3-5-17(12)19-14/h2-10,20H,11H2,1H3

InChI_3D 1S/C18H15NO4/c1-22-18(21)13-8-15(20)10-16(9-13)23-11-14-7-6-12-4-2-3-5-17(12)19-14/h2-10,20H,11H2,1H3

AuxInfo 1/0/N:17,1,2,3,5,4,6,7,8,9,18,10,11,15,13,14,12,16,19,21,20,23,22/rA:38nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;d3s4;d7s8;d5s10;s7d9;d8s9;s6;s11;;s15;s12d15;d16;s13;s14s18;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s21;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;7.8212,.4731,0;6.0861,.4824,0;6.9616,1.9803,0;1.7371,0,0;6.9539,-.0248,0;1.7414,1.0089,0;7.8294,1.4731,0;6.0855,1.4875,0;3.4848,1.0014,0;6.9471,-1.7748,0;5.2151,-1.7681,0;4.3535,1.4968,0;2.6125,1.5125,0;7.8112,-2.2782,0;8.6988,1.9672,0;5.2222,1.9921,0;6.0792,-2.2715,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;8.2528,.2208,0;5.6525,.2334,0;6.9657,2.4803,0;4.9634,-2.2001,0;5.4668,-1.3361,0;4.783,-1.5164,0;4.1058,1.9311,0;4.6012,1.0624,0;8.7022,2.4672,0;

Duplicates CHEMBL5193617

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193617.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193617.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193617.sdf

Formula	C₁₈H₁₅NO₄
MW	309.32
InChIKey	SOVSKPXDTFLBRV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
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	2.4
logP	3.306
PSA	68.65
MR	86.0245
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.59719
PM7_Total_Energy_ev	-3779.65669
PM7_Electronic_Energy_ev	-25503.21836
PM7_Dipole_Debye	5.12449
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.312
PM7_LUMO_Energy_ev	-1.235
PM7_COSMO_Area_square_ang	334.8
PM7_COSMO_Volue_cubic_ang	354.75
PM7_Electron_Affinity_ev	1.235
PM7_Ionization_Energy_ev	9.312
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	-5.2735
PM7_Electronigativity_ev	5.2735
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	3.4430855825182616
OPENEYE_Name	methyl 3-hydroxy-5-(2-quinolylmethoxy)benzoate
SMILES	c1ccc2c(c1)ccc(n2)COc3cc(cc(c3)O)C(=O)OC
Canonical_SMILES	COC(=O)c1cc(OCc2ccc3c(n2)cccc3)cc(c1)O
InChI	1/C18H15NO4/c1-22-18(21)13-8-15(20)10-16(9-13)23-11-14-7-6-12-4-2-3-5-17(12)19-14/h2-10,20H,11H2,1H3
InChI_3D	1S/C18H15NO4/c1-22-18(21)13-8-15(20)10-16(9-13)23-11-14-7-6-12-4-2-3-5-17(12)19-14/h2-10,20H,11H2,1H3
AuxInfo	1/0/N:17,1,2,3,5,4,6,7,8,9,18,10,11,15,13,14,12,16,19,21,20,23,22/rA:38nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;;d3s4;d7s8;d5s10;s7d9;d8s9;s6;s11;;s15;s12d15;d16;s13;s14s18;s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s21;/rC:;0,1.0089,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;7.8212,.4731,0;6.0861,.4824,0;6.9616,1.9803,0;1.7371,0,0;6.9539,-.0248,0;1.7414,1.0089,0;7.8294,1.4731,0;6.0855,1.4875,0;3.4848,1.0014,0;6.9471,-1.7748,0;5.2151,-1.7681,0;4.3535,1.4968,0;2.6125,1.5125,0;7.8112,-2.2782,0;8.6988,1.9672,0;5.2222,1.9921,0;6.0792,-2.2715,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;8.2528,.2208,0;5.6525,.2334,0;6.9657,2.4803,0;4.9634,-2.2001,0;5.4668,-1.3361,0;4.783,-1.5164,0;4.1058,1.9311,0;4.6012,1.0624,0;8.7022,2.4672,0;
Duplicates	CHEMBL5193617
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193617.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193617.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193617.sdf