CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106514 (6879)

Formula C₂₁H₁₆O₃S

MW 348.42

InChIKey SVCCMVDKTSCNNB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.03

logP 4.665

PSA 82.83

MR 100.258

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.7878

PM7_Total_Energy_ev -3857.89804

PM7_Electronic_Energy_ev -29262.81744

PM7_Dipole_Debye 5.49338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.903

PM7_LUMO_Energy_ev -1.306

PM7_COSMO_Area_square_ang 346.48

PM7_COSMO_Volue_cubic_ang 398.89

PM7_Electron_Affinity_ev 1.306

PM7_Ionization_Energy_ev 8.903

PM7_Energy_Gap_ev 7.597

PM7_Global_Hardness_ev 3.7985

PM7_Global_Softness_ev 0.2632618138738976

PM7_Chemical_Potential_ev -5.1045

PM7_Electronigativity_ev 5.1045

PM7_Back_Donation_Energy_ev -0.949625

PM7_Electrophilicity_ev 3.4297644135843095

OPENEYE_Name 10-benzylsulfanyl-1,8-dihydroxy-10~{H}-anthracen-9-one

SMILES c1ccc(cc1)CSC2c3cccc(c3C(=O)c4c2cccc4O)O

Canonical_SMILES Oc1cccc2c1C(=O)c1c(C2SCc2ccccc2)cccc1O

InChI 1/C21H16O3S/c22-16-10-4-8-14-18(16)20(24)19-15(9-5-11-17(19)23)21(14)25-12-13-6-2-1-3-7-13/h1-11,21-23H,12H2

InChI_3D 1S/C21H16O3S/c22-16-10-4-8-14-18(16)20(24)19-15(9-5-11-17(19)23)21(14)25-12-13-6-2-1-3-7-13/h1-11,21-23H,12H2

AuxInfo 1/0/N:1,2,3,4,5,8,9,6,7,10,11,21,16,14,15,17,18,12,13,19,20,23,24,22,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)(22,23)/rA:41nCCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;;;s6d12;s7d13;d8s9;d10s12;d11s13;s12s13;s14s15;s16;d19;s17;s18;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s21;s23;s24;/rC:6.2972,4.9251,0;6.6434,3.9869,0;5.3126,5.1001,0;;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;5.9984,3.2159,0;4.6676,4.3291,0;0,-1.0056,0;5.2158,-1.0053,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;5.0073,3.3831,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;2.6012,.5067,0;4.3656,2.616,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;3.724,1.849,0;6.618,5.3086,0;7.136,3.9015,0;5.1415,5.5699,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;6.1715,2.7468,0;4.1753,4.4166,0;-.4327,-1.2562,0;5.6486,-1.2557,0;2.2783,.8885,0;4.7492,2.2952,0;3.9821,2.9368,0;1.3005,-2.7535,0;4.7739,-2.7573,0;

Duplicates CHEMBL106514

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106514.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106514.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106514.sdf

Formula	C₂₁H₁₆O₃S
MW	348.42
InChIKey	SVCCMVDKTSCNNB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.03
logP	4.665
PSA	82.83
MR	100.258
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.7878
PM7_Total_Energy_ev	-3857.89804
PM7_Electronic_Energy_ev	-29262.81744
PM7_Dipole_Debye	5.49338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.903
PM7_LUMO_Energy_ev	-1.306
PM7_COSMO_Area_square_ang	346.48
PM7_COSMO_Volue_cubic_ang	398.89
PM7_Electron_Affinity_ev	1.306
PM7_Ionization_Energy_ev	8.903
PM7_Energy_Gap_ev	7.597
PM7_Global_Hardness_ev	3.7985
PM7_Global_Softness_ev	0.2632618138738976
PM7_Chemical_Potential_ev	-5.1045
PM7_Electronigativity_ev	5.1045
PM7_Back_Donation_Energy_ev	-0.949625
PM7_Electrophilicity_ev	3.4297644135843095
OPENEYE_Name	10-benzylsulfanyl-1,8-dihydroxy-10~{H}-anthracen-9-one
SMILES	c1ccc(cc1)CSC2c3cccc(c3C(=O)c4c2cccc4O)O
Canonical_SMILES	Oc1cccc2c1C(=O)c1c(C2SCc2ccccc2)cccc1O
InChI	1/C21H16O3S/c22-16-10-4-8-14-18(16)20(24)19-15(9-5-11-17(19)23)21(14)25-12-13-6-2-1-3-7-13/h1-11,21-23H,12H2
InChI_3D	1S/C21H16O3S/c22-16-10-4-8-14-18(16)20(24)19-15(9-5-11-17(19)23)21(14)25-12-13-6-2-1-3-7-13/h1-11,21-23H,12H2
AuxInfo	1/0/N:1,2,3,4,5,8,9,6,7,10,11,21,16,14,15,17,18,12,13,19,20,23,24,22,25/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)(22,23)/rA:41nCCCCCCCCCCCCCCCCCCCCCOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;;;s6d12;s7d13;d8s9;d10s12;d11s13;s12s13;s14s15;s16;d19;s17;s18;s20s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s21;s21;s23;s24;/rC:6.2972,4.9251,0;6.6434,3.9869,0;5.3126,5.1001,0;;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;5.9984,3.2159,0;4.6676,4.3291,0;0,-1.0056,0;5.2158,-1.0053,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;5.0073,3.3831,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;2.6012,.5067,0;4.3656,2.616,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;3.724,1.849,0;6.618,5.3086,0;7.136,3.9015,0;5.1415,5.5699,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;6.1715,2.7468,0;4.1753,4.4166,0;-.4327,-1.2562,0;5.6486,-1.2557,0;2.2783,.8885,0;4.7492,2.2952,0;3.9821,2.9368,0;1.3005,-2.7535,0;4.7739,-2.7573,0;
Duplicates	CHEMBL106514
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106514.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106514.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106514.sdf