CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103126 (3225)

Formula C₁₆H₁₆O₃S

MW 288.36

InChIKey JBEXWYFFLNAQBC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

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 3.43

logP 3.7445

PSA 79.67

MR 80.7043

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.42145

PM7_Total_Energy_ev -3243.32507

PM7_Electronic_Energy_ev -22546.97172

PM7_Dipole_Debye 6.30464

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.312

PM7_LUMO_Energy_ev -1.851

PM7_COSMO_Area_square_ang 293.37

PM7_COSMO_Volue_cubic_ang 333.9

PM7_Electron_Affinity_ev 1.851

PM7_Ionization_Energy_ev 8.312

PM7_Energy_Gap_ev 6.461

PM7_Global_Hardness_ev 3.2305

PM7_Global_Softness_ev 0.3095496053242532

PM7_Chemical_Potential_ev -5.0815

PM7_Electronigativity_ev 5.0815

PM7_Back_Donation_Energy_ev -0.807625

PM7_Electrophilicity_ev 3.996539583655781

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

SMILES c1ccc2c(c1)C(=C(C(=O)C2=O)SC3CCCCC3)O

Canonical_SMILES O=C1C(=C(O)c2c(C1=O)cccc2)SC1CCCCC1

InChI 1/C16H16O3S/c17-13-11-8-4-5-9-12(11)14(18)16(15(13)19)20-10-6-2-1-3-7-10/h4-5,8-10,18H,1-3,6-7H2

InChI_3D 1S/C16H16O3S/c17-13-11-8-4-5-9-12(11)14(18)16(15(13)19)20-10-6-2-1-3-7-10/h4-5,8-10,18H,1-3,6-7H2

AuxInfo 1/0/N:11,12,13,2,1,14,15,4,3,16,6,5,8,7,10,9,17,19,18,20/E:(2,3)(6,7)/rA:36nCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s11;s11;s12;s13;s14s15;d8;d10;s7;s9s16;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;/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;7.8355,.0237,0;7.1934,-.7429,0;7.4982,.9651,0;6.2038,-.5663,0;6.5086,1.1417,0;5.8564,.3769,0;2.5985,2.5124,0;4.3394,1.5081,0;2.6037,-1.4989,0;4.3408,-.4979,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;8.2693,.2724,0;8.1565,-.3597,0;7.6263,-.993,0;7.0218,-1.2126,0;7.4997,1.4651,0;7.9909,1.05,0;6.2037,-1.0663,0;5.7116,-.654,0;6.0771,1.3943,0;6.6815,1.6109,0;5.5366,.7612,0;3.0367,-1.749,0;

Duplicates CHEMBL103126

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103126.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103126.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103126.sdf

Formula	C₁₆H₁₆O₃S
MW	288.36
InChIKey	JBEXWYFFLNAQBC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
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	3.43
logP	3.7445
PSA	79.67
MR	80.7043
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.42145
PM7_Total_Energy_ev	-3243.32507
PM7_Electronic_Energy_ev	-22546.97172
PM7_Dipole_Debye	6.30464
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.312
PM7_LUMO_Energy_ev	-1.851
PM7_COSMO_Area_square_ang	293.37
PM7_COSMO_Volue_cubic_ang	333.9
PM7_Electron_Affinity_ev	1.851
PM7_Ionization_Energy_ev	8.312
PM7_Energy_Gap_ev	6.461
PM7_Global_Hardness_ev	3.2305
PM7_Global_Softness_ev	0.3095496053242532
PM7_Chemical_Potential_ev	-5.0815
PM7_Electronigativity_ev	5.0815
PM7_Back_Donation_Energy_ev	-0.807625
PM7_Electrophilicity_ev	3.996539583655781
OPENEYE_Name	3-cyclohexylsulfanyl-4-hydroxy-naphthalene-1,2-dione
SMILES	c1ccc2c(c1)C(=C(C(=O)C2=O)SC3CCCCC3)O
Canonical_SMILES	O=C1C(=C(O)c2c(C1=O)cccc2)SC1CCCCC1
InChI	1/C16H16O3S/c17-13-11-8-4-5-9-12(11)14(18)16(15(13)19)20-10-6-2-1-3-7-10/h4-5,8-10,18H,1-3,6-7H2
InChI_3D	1S/C16H16O3S/c17-13-11-8-4-5-9-12(11)14(18)16(15(13)19)20-10-6-2-1-3-7-10/h4-5,8-10,18H,1-3,6-7H2
AuxInfo	1/0/N:11,12,13,2,1,14,15,4,3,16,6,5,8,7,10,9,17,19,18,20/E:(2,3)(6,7)/rA:36nCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;d7;s8s9;;s11;s11;s12;s13;s14s15;d8;d10;s7;s9s16;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;/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;7.8355,.0237,0;7.1934,-.7429,0;7.4982,.9651,0;6.2038,-.5663,0;6.5086,1.1417,0;5.8564,.3769,0;2.5985,2.5124,0;4.3394,1.5081,0;2.6037,-1.4989,0;4.3408,-.4979,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;8.2693,.2724,0;8.1565,-.3597,0;7.6263,-.993,0;7.0218,-1.2126,0;7.4997,1.4651,0;7.9909,1.05,0;6.2037,-1.0663,0;5.7116,-.654,0;6.0771,1.3943,0;6.6815,1.6109,0;5.5366,.7612,0;3.0367,-1.749,0;
Duplicates	CHEMBL103126
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103126.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103126.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103126.sdf