CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186130_t0 (2527961)

Formula C₁₅H₁₄O₅

MW 274.27

InChIKey KNOSIOWNDGUGFJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.61

logP 2.6452

PSA 94.83

MR 73.4218

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.12738

PM7_Total_Energy_ev -3507.45317

PM7_Electronic_Energy_ev -23308.4229

PM7_Dipole_Debye 1.28223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev -2.26

PM7_COSMO_Area_square_ang 280.04

PM7_COSMO_Volue_cubic_ang 308.74

PM7_Electron_Affinity_ev 2.26

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 7.127

PM7_Global_Hardness_ev 3.5635

PM7_Global_Softness_ev 0.28062298302230954

PM7_Chemical_Potential_ev -5.8235

PM7_Electronigativity_ev 5.8235

PM7_Back_Donation_Energy_ev -0.890875

PM7_Electrophilicity_ev 4.758404974042374

OPENEYE_Name 2,5,8-trihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,4-dione

SMILES c1cc(c2c(c1O)C(=O)C(=C(C2=O)O)CC=C(C)C)O

Canonical_SMILES CC(=CCC1=C(O)C(=O)c2c(C1=O)c(O)ccc2O)C

InChI 1/C15H14O5/c1-7(2)3-4-8-13(18)11-9(16)5-6-10(17)12(11)15(20)14(8)19/h3,5-6,16-17,19H,4H2,1-2H3

InChI_3D 1S/C15H14O5/c1-7(2)3-4-8-13(18)11-9(16)5-6-10(17)12(11)15(20)14(8)19/h3,5-6,16-17,19H,4H2,1-2H3

AuxInfo 1/0/N:13,14,11,15,1,2,12,9,5,6,3,4,7,10,8,18,19,16,20,17/E:(1,2)/rA:34nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s3;s4;s7;s8d9;;d11;s12;s12;s9s11;d7;d8;s5;s6;s10;s1;s2;s11;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;5.2067,-.998,0;6.0728,-.4981,0;6.9388,-.9982,0;6.0729,.5019,0;4.3408,-.4979,0;2.6037,-1.4989,0;2.5985,2.5124,0;.8676,-1.4978,0;.8679,2.5135,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;5.2067,-1.498,0;6.6887,-1.4312,0;7.1888,-.5652,0;7.3718,-1.2483,0;6.5729,.5018,0;5.5729,.502,0;6.073,1.0019,0;4.0907,-.9309,0;4.5908,-.0649,0;1.3005,-1.7479,0;.4349,2.7635,0;4.3393,2.0081,0;

Duplicates CHEMBL5186130_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186130_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186130_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186130_t0.sdf

Formula	C₁₅H₁₄O₅
MW	274.27
InChIKey	KNOSIOWNDGUGFJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.61
logP	2.6452
PSA	94.83
MR	73.4218
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.12738
PM7_Total_Energy_ev	-3507.45317
PM7_Electronic_Energy_ev	-23308.4229
PM7_Dipole_Debye	1.28223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	-2.26
PM7_COSMO_Area_square_ang	280.04
PM7_COSMO_Volue_cubic_ang	308.74
PM7_Electron_Affinity_ev	2.26
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	7.127
PM7_Global_Hardness_ev	3.5635
PM7_Global_Softness_ev	0.28062298302230954
PM7_Chemical_Potential_ev	-5.8235
PM7_Electronigativity_ev	5.8235
PM7_Back_Donation_Energy_ev	-0.890875
PM7_Electrophilicity_ev	4.758404974042374
OPENEYE_Name	2,5,8-trihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,4-dione
SMILES	c1cc(c2c(c1O)C(=O)C(=C(C2=O)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCC1=C(O)C(=O)c2c(C1=O)c(O)ccc2O)C
InChI	1/C15H14O5/c1-7(2)3-4-8-13(18)11-9(16)5-6-10(17)12(11)15(20)14(8)19/h3,5-6,16-17,19H,4H2,1-2H3
InChI_3D	1S/C15H14O5/c1-7(2)3-4-8-13(18)11-9(16)5-6-10(17)12(11)15(20)14(8)19/h3,5-6,16-17,19H,4H2,1-2H3
AuxInfo	1/0/N:13,14,11,15,1,2,12,9,5,6,3,4,7,10,8,18,19,16,20,17/E:(1,2)/rA:34nCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s3;s4;s7;s8d9;;d11;s12;s12;s9s11;d7;d8;s5;s6;s10;s1;s2;s11;s13;s13;s13;s14;s14;s14;s15;s15;s18;s19;s20;/rC:;0,1.0057,0;1.7371,0,0;1.7358,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;5.2067,-.998,0;6.0728,-.4981,0;6.9388,-.9982,0;6.0729,.5019,0;4.3408,-.4979,0;2.6037,-1.4989,0;2.5985,2.5124,0;.8676,-1.4978,0;.8679,2.5135,0;4.3394,1.5081,0;-.4327,-.2506,0;-.4337,1.2544,0;5.2067,-1.498,0;6.6887,-1.4312,0;7.1888,-.5652,0;7.3718,-1.2483,0;6.5729,.5018,0;5.5729,.502,0;6.073,1.0019,0;4.0907,-.9309,0;4.5908,-.0649,0;1.3005,-1.7479,0;.4349,2.7635,0;4.3393,2.0081,0;
Duplicates	CHEMBL5186130_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186130_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186130_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186130_t0.sdf