CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103230 (3335)

Formula C₁₈H₂₀O₃

MW 284.35

InChIKey ITCWSSHAQFKSDL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 4.0816

PSA 54.37

MR 82.7273

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.62465

PM7_Total_Energy_ev -3366.05357

PM7_Electronic_Energy_ev -25098.74643

PM7_Dipole_Debye 5.75537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.6

PM7_LUMO_Energy_ev -1.681

PM7_COSMO_Area_square_ang 299.86

PM7_COSMO_Volue_cubic_ang 347.4

PM7_Electron_Affinity_ev 1.681

PM7_Ionization_Energy_ev 9.6

PM7_Energy_Gap_ev 7.919

PM7_Global_Hardness_ev 3.9595

PM7_Global_Softness_ev 0.2525571410531633

PM7_Chemical_Potential_ev -5.6405

PM7_Electronigativity_ev 5.6405

PM7_Back_Donation_Energy_ev -0.989875

PM7_Electrophilicity_ev 4.0175830597297635

OPENEYE_Name 3-cyclooctyl-4-hydroxy-naphthalene-1,2-dione

SMILES c1ccc2c(c1)C(=C(C(=O)C2=O)C3CCCCCCC3)O

Canonical_SMILES O=C1C(=C(O)c2c(C1=O)cccc2)C1CCCCCCC1

InChI 1/C18H20O3/c19-16-13-10-6-7-11-14(13)17(20)18(21)15(16)12-8-4-2-1-3-5-9-12/h6-7,10-12,19H,1-5,8-9H2

InChI_3D 1S/C18H20O3/c19-16-13-10-6-7-11-14(13)17(20)18(21)15(16)12-8-4-2-1-3-5-9-12/h6-7,10-12,19H,1-5,8-9H2

AuxInfo 1/0/N:11,12,13,14,15,1,2,16,17,3,4,18,5,6,9,7,8,10,21,19,20/E:(2,3)(4,5)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s11;s11;s12;s13;s14;s15;s9s16s17;d8;d10;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;6.0088,-3.2865,0;5.0001,-3.2884,0;6.719,-2.5754,0;4.2856,-2.5818,0;6.7133,-1.5704,0;4.2798,-1.5767,0;5.9988,-.8638,0;4.9902,-.873,0;2.5985,2.5124,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;6.442,-3.5361,0;5.8801,-3.7697,0;5.1311,-3.771,0;4.5682,-3.5403,0;7.2014,-2.4441,0;6.97,-3.0079,0;4.038,-3.0162,0;3.8019,-2.4551,0;6.9609,-1.136,0;7.197,-1.6971,0;3.7971,-1.7072,0;4.0304,-1.1434,0;5.8655,-.3818,0;6.4301,-.6108,0;5.1175,-.3894,0;2.1706,-1.7488,0;

Duplicates CHEMBL103230

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103230.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103230.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103230.sdf

Formula	C₁₈H₂₀O₃
MW	284.35
InChIKey	ITCWSSHAQFKSDL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	4.0816
PSA	54.37
MR	82.7273
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.62465
PM7_Total_Energy_ev	-3366.05357
PM7_Electronic_Energy_ev	-25098.74643
PM7_Dipole_Debye	5.75537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.6
PM7_LUMO_Energy_ev	-1.681
PM7_COSMO_Area_square_ang	299.86
PM7_COSMO_Volue_cubic_ang	347.4
PM7_Electron_Affinity_ev	1.681
PM7_Ionization_Energy_ev	9.6
PM7_Energy_Gap_ev	7.919
PM7_Global_Hardness_ev	3.9595
PM7_Global_Softness_ev	0.2525571410531633
PM7_Chemical_Potential_ev	-5.6405
PM7_Electronigativity_ev	5.6405
PM7_Back_Donation_Energy_ev	-0.989875
PM7_Electrophilicity_ev	4.0175830597297635
OPENEYE_Name	3-cyclooctyl-4-hydroxy-naphthalene-1,2-dione
SMILES	c1ccc2c(c1)C(=C(C(=O)C2=O)C3CCCCCCC3)O
Canonical_SMILES	O=C1C(=C(O)c2c(C1=O)cccc2)C1CCCCCCC1
InChI	1/C18H20O3/c19-16-13-10-6-7-11-14(13)17(20)18(21)15(16)12-8-4-2-1-3-5-9-12/h6-7,10-12,19H,1-5,8-9H2
InChI_3D	1S/C18H20O3/c19-16-13-10-6-7-11-14(13)17(20)18(21)15(16)12-8-4-2-1-3-5-9-12/h6-7,10-12,19H,1-5,8-9H2
AuxInfo	1/0/N:11,12,13,14,15,1,2,16,17,3,4,18,5,6,9,7,8,10,21,19,20/E:(2,3)(4,5)(8,9)/rA:41nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s11;s11;s12;s13;s14;s15;s9s16s17;d8;d10;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s21;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;6.0088,-3.2865,0;5.0001,-3.2884,0;6.719,-2.5754,0;4.2856,-2.5818,0;6.7133,-1.5704,0;4.2798,-1.5767,0;5.9988,-.8638,0;4.9902,-.873,0;2.5985,2.5124,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;6.442,-3.5361,0;5.8801,-3.7697,0;5.1311,-3.771,0;4.5682,-3.5403,0;7.2014,-2.4441,0;6.97,-3.0079,0;4.038,-3.0162,0;3.8019,-2.4551,0;6.9609,-1.136,0;7.197,-1.6971,0;3.7971,-1.7072,0;4.0304,-1.1434,0;5.8655,-.3818,0;6.4301,-.6108,0;5.1175,-.3894,0;2.1706,-1.7488,0;
Duplicates	CHEMBL103230
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103230.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103230.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103230.sdf