CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185731 (2527530)

Formula C₁₉H₁₄O₄

MW 306.32

InChIKey MXDZTPJJLZSDRV-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

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 3.41

logP 3.7292

PSA 63.6

MR 86.3898

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.73513

PM7_Total_Energy_ev -3701.31704

PM7_Electronic_Energy_ev -25446.75003

PM7_Dipole_Debye 3.13392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.136

PM7_LUMO_Energy_ev -1.851

PM7_COSMO_Area_square_ang 321.41

PM7_COSMO_Volue_cubic_ang 356.36

PM7_Electron_Affinity_ev 1.851

PM7_Ionization_Energy_ev 9.136

PM7_Energy_Gap_ev 7.285

PM7_Global_Hardness_ev 3.6425

PM7_Global_Softness_ev 0.27453671928620454

PM7_Chemical_Potential_ev -5.4935

PM7_Electronigativity_ev 5.4935

PM7_Back_Donation_Energy_ev -0.910625

PM7_Electrophilicity_ev 4.142558991077556

OPENEYE_Name 1-(3-methoxybenzoyl)azulene-6-carboxylic acid

SMILES c1cc(cc(c1)OC)C(=O)c2ccc-3ccc(ccc23)C(=O)O

Canonical_SMILES COc1cccc(c1)C(=O)c1ccc2c1ccc(cc2)C(=O)O

InChI 1/C19H14O4/c1-23-15-4-2-3-14(11-15)18(20)17-10-7-12-5-6-13(19(21)22)8-9-16(12)17/h2-11H,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C19H14O4/c1-23-15-4-2-3-14(11-15)18(20)17-10-7-12-5-6-13(19(21)22)8-9-16(12)17/h2-11H,1H3,(H,21,22)

AuxInfo 1/1/N:19,1,2,3,11,12,7,10,8,9,4,13,15,5,6,14,16,17,18,20,21,22,23/E:(21,22)/F:19,1,2,3,11,12,7,10,8,9,4,13,15,5,6,14,16,17,18,20,22,21,23/rA:37nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7;d8;;s11;s7d11;s8s13;s10d12;s9d14;s5s16;s15;;d17;d18;s18;s6s19;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s19;s19;s19;s22;/rC:5.7132,-3.1412,0;4.737,-2.9242,0;6.3906,-2.3986,0;5.1088,-1.2293,0;4.4314,-1.972,0;6.0918,-1.4389,0;3.1582,.8139,0;1.4131,-1.1217,0;3.7428,.0008,0;.434,-.9043,0;1.4123,1.1345,0;.4318,.9084,0;2.2003,.5077,0;2.1989,-.4923,0;;3.15,-.8066,0;3.4543,-1.7592,0;-1,-.0019,0;7.7425,-.9143,0;2.7814,-2.499,0;-1.5016,.8632,0;-1.4984,-.8688,0;6.7657,-.7,0;5.8639,-3.618,0;4.4,-3.2936,0;6.8787,-2.5071,0;4.9559,-.7533,0;3.315,1.2887,0;1.5263,-1.6087,0;4.2428,-.0017,0;.1231,-1.2959,0;1.5227,1.6222,0;.1186,1.2982,0;7.6354,-1.4027,0;7.8496,-.4259,0;8.2309,-1.0214,0;-1.9984,-.8698,0;

Duplicates CHEMBL5185731

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185731.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185731.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185731.sdf

Formula	C₁₉H₁₄O₄
MW	306.32
InChIKey	MXDZTPJJLZSDRV-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
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	3.41
logP	3.7292
PSA	63.6
MR	86.3898
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.73513
PM7_Total_Energy_ev	-3701.31704
PM7_Electronic_Energy_ev	-25446.75003
PM7_Dipole_Debye	3.13392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.136
PM7_LUMO_Energy_ev	-1.851
PM7_COSMO_Area_square_ang	321.41
PM7_COSMO_Volue_cubic_ang	356.36
PM7_Electron_Affinity_ev	1.851
PM7_Ionization_Energy_ev	9.136
PM7_Energy_Gap_ev	7.285
PM7_Global_Hardness_ev	3.6425
PM7_Global_Softness_ev	0.27453671928620454
PM7_Chemical_Potential_ev	-5.4935
PM7_Electronigativity_ev	5.4935
PM7_Back_Donation_Energy_ev	-0.910625
PM7_Electrophilicity_ev	4.142558991077556
OPENEYE_Name	1-(3-methoxybenzoyl)azulene-6-carboxylic acid
SMILES	c1cc(cc(c1)OC)C(=O)c2ccc-3ccc(ccc23)C(=O)O
Canonical_SMILES	COc1cccc(c1)C(=O)c1ccc2c1ccc(cc2)C(=O)O
InChI	1/C19H14O4/c1-23-15-4-2-3-14(11-15)18(20)17-10-7-12-5-6-13(19(21)22)8-9-16(12)17/h2-11H,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C19H14O4/c1-23-15-4-2-3-14(11-15)18(20)17-10-7-12-5-6-13(19(21)22)8-9-16(12)17/h2-11H,1H3,(H,21,22)
AuxInfo	1/1/N:19,1,2,3,11,12,7,10,8,9,4,13,15,5,6,14,16,17,18,20,21,22,23/E:(21,22)/F:19,1,2,3,11,12,7,10,8,9,4,13,15,5,6,14,16,17,18,20,22,21,23/rA:37nCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7;d8;;s11;s7d11;s8s13;s10d12;s9d14;s5s16;s15;;d17;d18;s18;s6s19;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s19;s19;s19;s22;/rC:5.7132,-3.1412,0;4.737,-2.9242,0;6.3906,-2.3986,0;5.1088,-1.2293,0;4.4314,-1.972,0;6.0918,-1.4389,0;3.1582,.8139,0;1.4131,-1.1217,0;3.7428,.0008,0;.434,-.9043,0;1.4123,1.1345,0;.4318,.9084,0;2.2003,.5077,0;2.1989,-.4923,0;;3.15,-.8066,0;3.4543,-1.7592,0;-1,-.0019,0;7.7425,-.9143,0;2.7814,-2.499,0;-1.5016,.8632,0;-1.4984,-.8688,0;6.7657,-.7,0;5.8639,-3.618,0;4.4,-3.2936,0;6.8787,-2.5071,0;4.9559,-.7533,0;3.315,1.2887,0;1.5263,-1.6087,0;4.2428,-.0017,0;.1231,-1.2959,0;1.5227,1.6222,0;.1186,1.2982,0;7.6354,-1.4027,0;7.8496,-.4259,0;8.2309,-1.0214,0;-1.9984,-.8698,0;
Duplicates	CHEMBL5185731
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185731.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185731.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185731.sdf