CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105754 (5977)

Formula C₁₅H₁₄O₄

MW 258.27

InChIKey JXNHHAAKQAIDBK-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.1064

PSA 63.6

MR 69.2413

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.00387

PM7_Total_Energy_ev -3212.31879

PM7_Electronic_Energy_ev -21569.3965

PM7_Dipole_Debye 5.95195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.221

PM7_LUMO_Energy_ev -1.006

PM7_COSMO_Area_square_ang 264.25

PM7_COSMO_Volue_cubic_ang 297.19

PM7_Electron_Affinity_ev 1.006

PM7_Ionization_Energy_ev 9.221

PM7_Energy_Gap_ev 8.215

PM7_Global_Hardness_ev 4.1075

PM7_Global_Softness_ev 0.24345709068776628

PM7_Chemical_Potential_ev -5.1135

PM7_Electronigativity_ev 5.1135

PM7_Back_Donation_Energy_ev -1.026875

PM7_Electrophilicity_ev 3.182943670115642

OPENEYE_Name 9,9-dimethyl-6-oxo-2,3-dihydrobenzo[g]benzofuran-7-carboxylic acid

SMILES c1cc2c(c3c1C(=O)C(=CC3(C)C)C(=O)O)OCC2

Canonical_SMILES OC(=O)C1=CC(C)(C)c2c(C1=O)ccc1c2OCC1

InChI 1/C15H14O4/c1-15(2)7-10(14(17)18)12(16)9-4-3-8-5-6-19-13(8)11(9)15/h3-4,7H,5-6H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H14O4/c1-15(2)7-10(14(17)18)12(16)9-4-3-8-5-6-19-13(8)11(9)15/h3-4,7H,5-6H2,1-2H3,(H,17,18)

AuxInfo 1/1/N:14,15,2,1,11,12,7,4,3,9,5,8,6,10,13,16,17,19,18/E:(1,2)(17,18)/F:14,15,2,1,11,12,7,4,3,9,5,8,6,10,13,16,19,17,18/E:(1,2)/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s3;d7s8;s9;s4;s11;s5s7;s13;s13;d8;d10;s6s12;s10;s1;s2;s7;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s19;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6012,1.5124,0;0,1.0056,0;.8679,-.4978,0;;-.8653,-.5012,0;4.224,1.6775,0;3.817,2.5999,0;.8679,1.5134,0;-.2596,2.8518,0;1.5122,2.2782,0;.8676,-1.4978,0;-1.732,-.0025,0;2.814,2.4976,0;-.8639,-1.5012,0;2.6037,-.9989,0;3.9079,-.2477,0;-.4337,1.2543,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;.1228,3.1739,0;-.642,2.5297,0;-.5817,3.2342,0;1.8946,1.9561,0;1.1298,2.6003,0;1.8343,2.6606,0;-1.2966,-1.7518,0;

Duplicates CHEMBL105754

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105754.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105754.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105754.sdf

Formula	C₁₅H₁₄O₄
MW	258.27
InChIKey	JXNHHAAKQAIDBK-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.1064
PSA	63.6
MR	69.2413
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.00387
PM7_Total_Energy_ev	-3212.31879
PM7_Electronic_Energy_ev	-21569.3965
PM7_Dipole_Debye	5.95195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.221
PM7_LUMO_Energy_ev	-1.006
PM7_COSMO_Area_square_ang	264.25
PM7_COSMO_Volue_cubic_ang	297.19
PM7_Electron_Affinity_ev	1.006
PM7_Ionization_Energy_ev	9.221
PM7_Energy_Gap_ev	8.215
PM7_Global_Hardness_ev	4.1075
PM7_Global_Softness_ev	0.24345709068776628
PM7_Chemical_Potential_ev	-5.1135
PM7_Electronigativity_ev	5.1135
PM7_Back_Donation_Energy_ev	-1.026875
PM7_Electrophilicity_ev	3.182943670115642
OPENEYE_Name	9,9-dimethyl-6-oxo-2,3-dihydrobenzo[g]benzofuran-7-carboxylic acid
SMILES	c1cc2c(c3c1C(=O)C(=CC3(C)C)C(=O)O)OCC2
Canonical_SMILES	OC(=O)C1=CC(C)(C)c2c(C1=O)ccc1c2OCC1
InChI	1/C15H14O4/c1-15(2)7-10(14(17)18)12(16)9-4-3-8-5-6-19-13(8)11(9)15/h3-4,7H,5-6H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H14O4/c1-15(2)7-10(14(17)18)12(16)9-4-3-8-5-6-19-13(8)11(9)15/h3-4,7H,5-6H2,1-2H3,(H,17,18)
AuxInfo	1/1/N:14,15,2,1,11,12,7,4,3,9,5,8,6,10,13,16,17,19,18/E:(1,2)(17,18)/F:14,15,2,1,11,12,7,4,3,9,5,8,6,10,13,16,19,17,18/E:(1,2)/rA:33nCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s3;d7s8;s9;s4;s11;s5s7;s13;s13;d8;d10;s6s12;s10;s1;s2;s7;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s19;/rC:2.6038,-.4989,0;3.4748,.0022,0;1.7371,0,0;3.4726,1.0054,0;1.7358,1.0056,0;2.6012,1.5124,0;0,1.0056,0;.8679,-.4978,0;;-.8653,-.5012,0;4.224,1.6775,0;3.817,2.5999,0;.8679,1.5134,0;-.2596,2.8518,0;1.5122,2.2782,0;.8676,-1.4978,0;-1.732,-.0025,0;2.814,2.4976,0;-.8639,-1.5012,0;2.6037,-.9989,0;3.9079,-.2477,0;-.4337,1.2543,0;4.6578,1.9261,0;4.5166,1.272,0;3.7146,3.0893,0;4.293,2.7529,0;.1228,3.1739,0;-.642,2.5297,0;-.5817,3.2342,0;1.8946,1.9561,0;1.1298,2.6003,0;1.8343,2.6606,0;-1.2966,-1.7518,0;
Duplicates	CHEMBL105754
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105754.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105754.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105754.sdf