CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108672 (9289)

Formula C₁₆H₁₂O₄

MW 268.27

InChIKey RHRGPVYNLSTBIN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 3.3292

PSA 80.92

MR 77.476

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.91336

PM7_Total_Energy_ev -3307.6645

PM7_Electronic_Energy_ev -20718.04466

PM7_Dipole_Debye 1.58439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.708

PM7_LUMO_Energy_ev -1.077

PM7_COSMO_Area_square_ang 282.03

PM7_COSMO_Volue_cubic_ang 303.24

PM7_Electron_Affinity_ev 1.077

PM7_Ionization_Energy_ev 8.708

PM7_Energy_Gap_ev 7.631

PM7_Global_Hardness_ev 3.8155

PM7_Global_Softness_ev 0.2620888481195125

PM7_Chemical_Potential_ev -4.8925

PM7_Electronigativity_ev 4.8925

PM7_Back_Donation_Energy_ev -0.953875

PM7_Electrophilicity_ev 3.136752227755209

OPENEYE_Name 6-(3,4-dihydroxyphenyl)naphthalene-2,3-diol

SMILES c1cc(cc2c1cc(c(c2)O)O)c3ccc(c(c3)O)O

Canonical_SMILES Oc1ccc(cc1O)c1ccc2c(c1)cc(c(c2)O)O

InChI 1/C16H12O4/c17-13-4-3-10(6-14(13)18)9-1-2-11-7-15(19)16(20)8-12(11)5-9/h1-8,17-20H

InChI_3D 1S/C16H12O4/c17-13-4-3-10(6-14(13)18)9-1-2-11-7-15(19)16(20)8-12(11)5-9/h1-8,17-20H

AuxInfo 1/0/N:2,1,3,4,5,8,6,7,11,12,9,10,13,16,14,15,17,20,18,19/rA:32nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;d3;;;;;s1d6;s5d7s9;s2d5;s3d8s11;s4;s6;s7d14;s8d13;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s20;/rC:.8679,-.4978,0;;-1.7328,1.0019,0;-2.6025,1.4957,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8718,2.5084,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-.8675,1.5032,0;-2.6068,2.5008,0;3.4748,.0022,0;3.4735,1.0079,0;-1.7415,3.0123,0;-3.4765,2.9945,0;4.3408,-.4979,0;4.3394,1.5081,0;-1.7459,4.0123,0;.8677,-.9978,0;-.4327,-.2506,0;-1.7306,.5019,0;-3.034,1.2432,0;.8679,2.0135,0;2.6037,-.9989,0;2.5999,2.0124,0;-.4392,2.759,0;-3.9076,2.7414,0;4.7738,-.248,0;4.3393,2.0081,0;-2.18,4.2604,0;

Duplicates CHEMBL108672

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108672.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108672.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108672.sdf

Formula	C₁₆H₁₂O₄
MW	268.27
InChIKey	RHRGPVYNLSTBIN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	3.3292
PSA	80.92
MR	77.476
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.91336
PM7_Total_Energy_ev	-3307.6645
PM7_Electronic_Energy_ev	-20718.04466
PM7_Dipole_Debye	1.58439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.708
PM7_LUMO_Energy_ev	-1.077
PM7_COSMO_Area_square_ang	282.03
PM7_COSMO_Volue_cubic_ang	303.24
PM7_Electron_Affinity_ev	1.077
PM7_Ionization_Energy_ev	8.708
PM7_Energy_Gap_ev	7.631
PM7_Global_Hardness_ev	3.8155
PM7_Global_Softness_ev	0.2620888481195125
PM7_Chemical_Potential_ev	-4.8925
PM7_Electronigativity_ev	4.8925
PM7_Back_Donation_Energy_ev	-0.953875
PM7_Electrophilicity_ev	3.136752227755209
OPENEYE_Name	6-(3,4-dihydroxyphenyl)naphthalene-2,3-diol
SMILES	c1cc(cc2c1cc(c(c2)O)O)c3ccc(c(c3)O)O
Canonical_SMILES	Oc1ccc(cc1O)c1ccc2c(c1)cc(c(c2)O)O
InChI	1/C16H12O4/c17-13-4-3-10(6-14(13)18)9-1-2-11-7-15(19)16(20)8-12(11)5-9/h1-8,17-20H
InChI_3D	1S/C16H12O4/c17-13-4-3-10(6-14(13)18)9-1-2-11-7-15(19)16(20)8-12(11)5-9/h1-8,17-20H
AuxInfo	1/0/N:2,1,3,4,5,8,6,7,11,12,9,10,13,16,14,15,17,20,18,19/rA:32nCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:d1;;d3;;;;;s1d6;s5d7s9;s2d5;s3d8s11;s4;s6;s7d14;s8d13;s13;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;s19;s20;/rC:.8679,-.4978,0;;-1.7328,1.0019,0;-2.6025,1.4957,0;.8679,1.5135,0;2.6038,-.4989,0;2.6012,1.5124,0;-.8718,2.5084,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-.8675,1.5032,0;-2.6068,2.5008,0;3.4748,.0022,0;3.4735,1.0079,0;-1.7415,3.0123,0;-3.4765,2.9945,0;4.3408,-.4979,0;4.3394,1.5081,0;-1.7459,4.0123,0;.8677,-.9978,0;-.4327,-.2506,0;-1.7306,.5019,0;-3.034,1.2432,0;.8679,2.0135,0;2.6037,-.9989,0;2.5999,2.0124,0;-.4392,2.759,0;-3.9076,2.7414,0;4.7738,-.248,0;4.3393,2.0081,0;-2.18,4.2604,0;
Duplicates	CHEMBL108672
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108672.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108672.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108672.sdf