CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112419 (13618)

Formula C₁₈H₁₄O₆

MW 326.3

InChIKey WRLFGWGISCPCFO-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

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 1.86

logP 3.1754

PSA 85.97

MR 87.8633

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -162.60511

PM7_Total_Energy_ev -4170.18386

PM7_Electronic_Energy_ev -28736.07286

PM7_Dipole_Debye 4.6918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.021

PM7_LUMO_Energy_ev -1.048

PM7_COSMO_Area_square_ang 332.97

PM7_COSMO_Volue_cubic_ang 360.85

PM7_Electron_Affinity_ev 1.048

PM7_Ionization_Energy_ev 9.021

PM7_Energy_Gap_ev 7.973

PM7_Global_Hardness_ev 3.9865

PM7_Global_Softness_ev 0.25084660729963626

PM7_Chemical_Potential_ev -5.0345

PM7_Electronigativity_ev 5.0345

PM7_Back_Donation_Energy_ev -0.996625

PM7_Electrophilicity_ev 3.17900291609181

OPENEYE_Name 3-methoxy-2-(4-methoxyphenyl)-4-oxo-chromene-6-carboxylic acid

SMILES c1cc(ccc1c2c(c(=O)c3cc(ccc3o2)C(=O)O)OC)OC

Canonical_SMILES COc1ccc(cc1)c1oc2ccc(cc2c(=O)c1OC)C(=O)O

InChI 1/C18H14O6/c1-22-12-6-3-10(4-7-12)16-17(23-2)15(19)13-9-11(18(20)21)5-8-14(13)24-16/h3-9H,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H14O6/c1-22-12-6-3-10(4-7-12)16-17(23-2)15(19)13-9-11(18(20)21)5-8-14(13)24-16/h3-9H,1-2H3,(H,20,21)

AuxInfo 1/1/N:17,18,1,2,3,5,6,4,7,8,10,12,9,11,14,13,15,16,19,20,22,23,24,21/E:(3,4)(6,7)(20,21)/F:17,18,1,2,3,5,6,4,7,8,10,12,9,11,14,13,15,16,19,22,20,23,24,21/E:(3,4)(6,7)/rA:38nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d7;s4d9;s5d6;s8;s9;d13s14;s10;;;d14;d16;s11s13;s16;s12s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s22;/rC:4.344,2.5014,0;5.208,.9968,0;0,1.0057,0;.868,1.5138,0;5.2157,3.002,0;6.0797,1.4974,0;.868,-.4978,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;6.9575,4.0005,0;4.3381,-1.5059,0;2.5998,-1.5032,0;-1.732,-.0025,0;2.6052,1.5109,0;-.8639,-1.5013,0;6.9552,3.0005,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;-.4338,1.2544,0;.8678,2.0138,0;5.2154,3.502,0;6.5114,1.2451,0;.8677,-.9978,0;6.4575,4.0016,0;7.4575,3.9993,0;6.9587,4.5005,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-1.2965,-1.7519,0;

Duplicates CHEMBL112419

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112419.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112419.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112419.sdf

Formula	C₁₈H₁₄O₆
MW	326.3
InChIKey	WRLFGWGISCPCFO-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
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	1.86
logP	3.1754
PSA	85.97
MR	87.8633
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-162.60511
PM7_Total_Energy_ev	-4170.18386
PM7_Electronic_Energy_ev	-28736.07286
PM7_Dipole_Debye	4.6918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.021
PM7_LUMO_Energy_ev	-1.048
PM7_COSMO_Area_square_ang	332.97
PM7_COSMO_Volue_cubic_ang	360.85
PM7_Electron_Affinity_ev	1.048
PM7_Ionization_Energy_ev	9.021
PM7_Energy_Gap_ev	7.973
PM7_Global_Hardness_ev	3.9865
PM7_Global_Softness_ev	0.25084660729963626
PM7_Chemical_Potential_ev	-5.0345
PM7_Electronigativity_ev	5.0345
PM7_Back_Donation_Energy_ev	-0.996625
PM7_Electrophilicity_ev	3.17900291609181
OPENEYE_Name	3-methoxy-2-(4-methoxyphenyl)-4-oxo-chromene-6-carboxylic acid
SMILES	c1cc(ccc1c2c(c(=O)c3cc(ccc3o2)C(=O)O)OC)OC
Canonical_SMILES	COc1ccc(cc1)c1oc2ccc(cc2c(=O)c1OC)C(=O)O
InChI	1/C18H14O6/c1-22-12-6-3-10(4-7-12)16-17(23-2)15(19)13-9-11(18(20)21)5-8-14(13)24-16/h3-9H,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H14O6/c1-22-12-6-3-10(4-7-12)16-17(23-2)15(19)13-9-11(18(20)21)5-8-14(13)24-16/h3-9H,1-2H3,(H,20,21)
AuxInfo	1/1/N:17,18,1,2,3,5,6,4,7,8,10,12,9,11,14,13,15,16,19,20,22,23,24,21/E:(3,4)(6,7)(20,21)/F:17,18,1,2,3,5,6,4,7,8,10,12,9,11,14,13,15,16,19,22,20,23,24,21/E:(3,4)(6,7)/rA:38nCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d7;s4d9;s5d6;s8;s9;d13s14;s10;;;d14;d16;s11s13;s16;s12s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s22;/rC:4.344,2.5014,0;5.208,.9968,0;0,1.0057,0;.868,1.5138,0;5.2157,3.002,0;6.0797,1.4974,0;.868,-.4978,0;4.3446,1.5014,0;1.736,-.0012,0;;1.7374,1.0057,0;6.088,2.5025,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;6.9575,4.0005,0;4.3381,-1.5059,0;2.5998,-1.5032,0;-1.732,-.0025,0;2.6052,1.5109,0;-.8639,-1.5013,0;6.9552,3.0005,0;4.3408,-.5059,0;3.9112,2.7518,0;5.2061,.4968,0;-.4338,1.2544,0;.8678,2.0138,0;5.2154,3.502,0;6.5114,1.2451,0;.8677,-.9978,0;6.4575,4.0016,0;7.4575,3.9993,0;6.9587,4.5005,0;3.8381,-1.5046,0;4.8381,-1.5072,0;4.3368,-2.0059,0;-1.2965,-1.7519,0;
Duplicates	CHEMBL112419
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112419.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112419.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112419.sdf