CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100082_m2 (83)

Formula C₁₈H₁₂NO₅

MW 322.3

InChIKey XQDVWYSATRRSMJ-UEXZFAJANA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 3.2202

PSA 110.88

MR 90.1413

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.81086

PM7_Total_Energy_ev -4036.66494

PM7_Electronic_Energy_ev -26561.77067

PM7_Dipole_Debye 22.20029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.554

PM7_LUMO_Energy_ev 1.284

PM7_COSMO_Area_square_ang 329.59

PM7_COSMO_Volue_cubic_ang 355.36

PM7_Electron_Affinity_ev -1.284

PM7_Ionization_Energy_ev 5.554

PM7_Energy_Gap_ev 6.838

PM7_Global_Hardness_ev 3.419

PM7_Global_Softness_ev 0.2924831822170225

PM7_Chemical_Potential_ev -2.135

PM7_Electronigativity_ev 2.135

PM7_Back_Donation_Energy_ev -0.85475

PM7_Electrophilicity_ev 0.6666020766305938

OPENEYE_Name 2-[(~{E})-2-(3,4-dihydroxyphenyl)vinyl]-8-hydroxy-quinoline-7-carboxylate

SMILES c1cc(c(c2c1ccc(n2)C=Cc3ccc(c(c3)O)O)O)C(=O)[O-]

Canonical_SMILES OC(=O)c1ccc2c(c1O)nc(cc2)/C=C/c1ccc(c(c1)O)O

InChI 1/C18H13NO5/c20-14-8-2-10(9-15(14)21)1-5-12-6-3-11-4-7-13(18(23)24)17(22)16(11)19-12/h1-9,20-22H,(H,23,24)/p-1/fC18H12NO5/q-1

InChI_3D 1S/C18H13NO5/c20-14-8-2-10(9-15(14)21)1-5-12-6-3-11-4-7-13(18(23)24)17(22)16(11)19-12/h1-9,20-22H,(H,23,24)/b5-1+

AuxInfo 1/1/N:16,4,2,1,17,6,3,5,7,9,8,15,10,12,13,11,14,18,19,22,23,24,20,21/E:(23,24)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCNO-OOOOHHHHHHHHHHHH/rB:;d1;;d4;d2;;s1s2;s4d7;s3;d8;s5;s7d12;d10s11;s6;s9;s15w16;s10;s11d15;s18;d18;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s16;s17;s22;s23;s24;/rC:.8707,-.4993,0;2.6039,-.5053,0;;5.2343,3.9921,0;6.1008,4.4913,0;3.4805,-.0073,0;6.0961,2.4862,0;1.7371,0,0;5.2275,2.9921,0;0,1.0089,0;1.7414,1.0089,0;6.9694,3.9853,0;6.9714,2.9802,0;.8707,1.5185,0;3.4848,1.0014,0;4.3588,2.4968,0;4.3535,1.4968,0;-.8675,1.5063,0;2.6125,1.5125,0;-1.732,1.0038,0;-.8705,2.5063,0;7.8359,4.4845,0;7.8355,2.4768,0;.8707,2.5185,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4326,-.2506,0;4.8022,4.2438,0;6.102,4.9913,0;3.9121,-.2597,0;6.0926,1.9862,0;3.9271,2.7491,0;4.7852,1.2445,0;7.8364,4.9845,0;8.2695,2.7251,0;.4377,2.7685,0;

Duplicates CHEMBL100082_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100082_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100082_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100082_m2.sdf

Formula	C₁₈H₁₂NO₅
MW	322.3
InChIKey	XQDVWYSATRRSMJ-UEXZFAJANA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	3.2202
PSA	110.88
MR	90.1413
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.81086
PM7_Total_Energy_ev	-4036.66494
PM7_Electronic_Energy_ev	-26561.77067
PM7_Dipole_Debye	22.20029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.554
PM7_LUMO_Energy_ev	1.284
PM7_COSMO_Area_square_ang	329.59
PM7_COSMO_Volue_cubic_ang	355.36
PM7_Electron_Affinity_ev	-1.284
PM7_Ionization_Energy_ev	5.554
PM7_Energy_Gap_ev	6.838
PM7_Global_Hardness_ev	3.419
PM7_Global_Softness_ev	0.2924831822170225
PM7_Chemical_Potential_ev	-2.135
PM7_Electronigativity_ev	2.135
PM7_Back_Donation_Energy_ev	-0.85475
PM7_Electrophilicity_ev	0.6666020766305938
OPENEYE_Name	2-[(~{E})-2-(3,4-dihydroxyphenyl)vinyl]-8-hydroxy-quinoline-7-carboxylate
SMILES	c1cc(c(c2c1ccc(n2)C=Cc3ccc(c(c3)O)O)O)C(=O)[O-]
Canonical_SMILES	OC(=O)c1ccc2c(c1O)nc(cc2)/C=C/c1ccc(c(c1)O)O
InChI	1/C18H13NO5/c20-14-8-2-10(9-15(14)21)1-5-12-6-3-11-4-7-13(18(23)24)17(22)16(11)19-12/h1-9,20-22H,(H,23,24)/p-1/fC18H12NO5/q-1
InChI_3D	1S/C18H13NO5/c20-14-8-2-10(9-15(14)21)1-5-12-6-3-11-4-7-13(18(23)24)17(22)16(11)19-12/h1-9,20-22H,(H,23,24)/b5-1+
AuxInfo	1/1/N:16,4,2,1,17,6,3,5,7,9,8,15,10,12,13,11,14,18,19,22,23,24,20,21/E:(23,24)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCNO-OOOOHHHHHHHHHHHH/rB:;d1;;d4;d2;;s1s2;s4d7;s3;d8;s5;s7d12;d10s11;s6;s9;s15w16;s10;s11d15;s18;d18;s12;s13;s14;s1;s2;s3;s4;s5;s6;s7;s16;s17;s22;s23;s24;/rC:.8707,-.4993,0;2.6039,-.5053,0;;5.2343,3.9921,0;6.1008,4.4913,0;3.4805,-.0073,0;6.0961,2.4862,0;1.7371,0,0;5.2275,2.9921,0;0,1.0089,0;1.7414,1.0089,0;6.9694,3.9853,0;6.9714,2.9802,0;.8707,1.5185,0;3.4848,1.0014,0;4.3588,2.4968,0;4.3535,1.4968,0;-.8675,1.5063,0;2.6125,1.5125,0;-1.732,1.0038,0;-.8705,2.5063,0;7.8359,4.4845,0;7.8355,2.4768,0;.8707,2.5185,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4326,-.2506,0;4.8022,4.2438,0;6.102,4.9913,0;3.9121,-.2597,0;6.0926,1.9862,0;3.9271,2.7491,0;4.7852,1.2445,0;7.8364,4.9845,0;8.2695,2.7251,0;.4377,2.7685,0;
Duplicates	CHEMBL100082_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100082_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100082_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100082_m2.sdf