CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106799 (7209)

Formula C₁₅H₁₆O₅

MW 276.29

InChIKey UWBTYKOSJYOAPA-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 4

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 2.08

logP 2.1887

PSA 72.83

MR 72.8813

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.76527

PM7_Total_Energy_ev -3534.11032

PM7_Electronic_Energy_ev -24097.95804

PM7_Dipole_Debye 8.38475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.806

PM7_LUMO_Energy_ev -1.416

PM7_COSMO_Area_square_ang 285.04

PM7_COSMO_Volue_cubic_ang 321.04

PM7_Electron_Affinity_ev 1.416

PM7_Ionization_Energy_ev 9.806

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -5.611

PM7_Electronigativity_ev 5.611

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 3.7524816448152563

OPENEYE_Name 6,7-dimethoxy-4,4-dimethyl-1-oxo-naphthalene-2-carboxylic acid

SMILES c1c2c(cc(c1OC)OC)C(C=C(C2=O)C(=O)O)(C)C

Canonical_SMILES COc1cc2C(=O)C(=CC(c2cc1OC)(C)C)C(=O)O

InChI 1/C15H16O5/c1-15(2)7-9(14(17)18)13(16)8-5-11(19-3)12(20-4)6-10(8)15/h5-7H,1-4H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H16O5/c1-15(2)7-9(14(17)18)13(16)8-5-11(19-3)12(20-4)6-10(8)15/h5-7H,1-4H3,(H,17,18)

AuxInfo 1/1/N:12,13,14,15,1,2,7,3,9,4,5,6,8,10,11,16,17,18,19,20/E:(1,2)(17,18)/F:12,13,14,15,1,2,7,3,9,4,5,6,8,10,11,16,18,17,19,20/E:(1,2)/rA:36nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7s8;s9;s4s7;s11;s11;;;d8;d10;s10;s5s14;s6s15;s1;s2;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:.8679,-1.5035,0;.8679,.5078,0;1.7371,-1.0057,0;1.7358,0,0;0,-1.0057,0;;3.4735,.0022,0;2.6038,-1.5046,0;3.4748,-1.0035,0;4.3408,-1.5036,0;2.6012,.5067,0;1.9555,1.2703,0;3.724,1.849,0;-.8639,-2.5069,0;-1.732,-.005,0;2.6037,-2.5046,0;4.3407,-2.5036,0;5.2069,-1.0037,0;-.8653,-1.5069,0;-.8675,.4975,0;.8677,-2.0035,0;.8679,1.0078,0;3.9064,.2523,0;2.3373,1.5931,0;1.6326,1.6521,0;1.5737,.9474,0;3.3405,2.1698,0;4.1075,1.5282,0;4.0448,2.2325,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.8632,-3.0069,0;-1.9833,.4273,0;-2.1643,-.2563,0;-1.4808,-.4373,0;5.6398,-1.2538,0;

Duplicates CHEMBL106799

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106799.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106799.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106799.sdf

Formula	C₁₅H₁₆O₅
MW	276.29
InChIKey	UWBTYKOSJYOAPA-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	4
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	2.08
logP	2.1887
PSA	72.83
MR	72.8813
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.76527
PM7_Total_Energy_ev	-3534.11032
PM7_Electronic_Energy_ev	-24097.95804
PM7_Dipole_Debye	8.38475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.806
PM7_LUMO_Energy_ev	-1.416
PM7_COSMO_Area_square_ang	285.04
PM7_COSMO_Volue_cubic_ang	321.04
PM7_Electron_Affinity_ev	1.416
PM7_Ionization_Energy_ev	9.806
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-5.611
PM7_Electronigativity_ev	5.611
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	3.7524816448152563
OPENEYE_Name	6,7-dimethoxy-4,4-dimethyl-1-oxo-naphthalene-2-carboxylic acid
SMILES	c1c2c(cc(c1OC)OC)C(C=C(C2=O)C(=O)O)(C)C
Canonical_SMILES	COc1cc2C(=O)C(=CC(c2cc1OC)(C)C)C(=O)O
InChI	1/C15H16O5/c1-15(2)7-9(14(17)18)13(16)8-5-11(19-3)12(20-4)6-10(8)15/h5-7H,1-4H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H16O5/c1-15(2)7-9(14(17)18)13(16)8-5-11(19-3)12(20-4)6-10(8)15/h5-7H,1-4H3,(H,17,18)
AuxInfo	1/1/N:12,13,14,15,1,2,7,3,9,4,5,6,8,10,11,16,17,18,19,20/E:(1,2)(17,18)/F:12,13,14,15,1,2,7,3,9,4,5,6,8,10,11,16,18,17,19,20/E:(1,2)/rA:36nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;;s3;d7s8;s9;s4s7;s11;s11;;;d8;d10;s10;s5s14;s6s15;s1;s2;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;/rC:.8679,-1.5035,0;.8679,.5078,0;1.7371,-1.0057,0;1.7358,0,0;0,-1.0057,0;;3.4735,.0022,0;2.6038,-1.5046,0;3.4748,-1.0035,0;4.3408,-1.5036,0;2.6012,.5067,0;1.9555,1.2703,0;3.724,1.849,0;-.8639,-2.5069,0;-1.732,-.005,0;2.6037,-2.5046,0;4.3407,-2.5036,0;5.2069,-1.0037,0;-.8653,-1.5069,0;-.8675,.4975,0;.8677,-2.0035,0;.8679,1.0078,0;3.9064,.2523,0;2.3373,1.5931,0;1.6326,1.6521,0;1.5737,.9474,0;3.3405,2.1698,0;4.1075,1.5282,0;4.0448,2.2325,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.8632,-3.0069,0;-1.9833,.4273,0;-2.1643,-.2563,0;-1.4808,-.4373,0;5.6398,-1.2538,0;
Duplicates	CHEMBL106799
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106799.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106799.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106799.sdf