CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106380 (6715)

Formula C₂₀H₁₄O₄S

MW 350.39

InChIKey RDAMJAZCJDHAJQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.08

logP 4.2295

PSA 103.06

MR 96.6385

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.03533

PM7_Total_Energy_ev -4003.48205

PM7_Electronic_Energy_ev -29908.2063

PM7_Dipole_Debye 5.13721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.906

PM7_LUMO_Energy_ev -1.334

PM7_COSMO_Area_square_ang 329.43

PM7_COSMO_Volue_cubic_ang 387.35

PM7_Electron_Affinity_ev 1.334

PM7_Ionization_Energy_ev 8.906

PM7_Energy_Gap_ev 7.572

PM7_Global_Hardness_ev 3.786

PM7_Global_Softness_ev 0.26413100898045433

PM7_Chemical_Potential_ev -5.12

PM7_Electronigativity_ev 5.12

PM7_Back_Donation_Energy_ev -0.9465

PM7_Electrophilicity_ev 3.462017960908611

OPENEYE_Name 1,8-dihydroxy-10-(4-hydroxyphenyl)sulfanyl-10~{H}-anthracen-9-one

SMILES c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2Sc4ccc(cc4)O

Canonical_SMILES Oc1ccc(cc1)SC1c2cccc(c2C(=O)c2c1cccc2O)O

InChI 1/C20H14O4S/c21-11-7-9-12(10-8-11)25-20-13-3-1-5-15(22)17(13)19(24)18-14(20)4-2-6-16(18)23/h1-10,20-23H

InChI_3D 1S/C20H14O4S/c21-11-7-9-12(10-8-11)25-20-13-3-1-5-15(22)17(13)19(24)18-14(20)4-2-6-16(18)23/h1-10,20-23H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,15,18,13,14,16,17,11,12,19,20,22,23,24,21,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(22,23)/rA:39nCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;;;s3d11;s4d12;s7d8;d5s11;d6s12;s9d10;s11s12;s13s14;d19;s15;s16;s17;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s23;s24;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;0,-1.0056,0;5.2158,-1.0053,0;3.6223,3.3413,0;1.9896,3.9285,0;3.2821,2.3954,0;1.6494,2.9826,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;2.9743,4.103,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.2939,2.2113,0;2.6038,-1.5045,0;2.6012,.5067,0;2.6028,-2.5045,0;3.3128,5.044,0;.8676,-2.5034,0;4.3412,-2.5069,0;1.9555,1.2703,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;-.4327,-1.2562,0;5.6486,-1.2557,0;4.1142,3.4307,0;1.6673,4.3108,0;3.606,2.0146,0;1.1571,2.8954,0;2.922,.8902,0;2.9899,5.4258,0;1.3005,-2.7535,0;4.7739,-2.7573,0;

Duplicates CHEMBL106380

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106380.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106380.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106380.sdf

Formula	C₂₀H₁₄O₄S
MW	350.39
InChIKey	RDAMJAZCJDHAJQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.08
logP	4.2295
PSA	103.06
MR	96.6385
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.03533
PM7_Total_Energy_ev	-4003.48205
PM7_Electronic_Energy_ev	-29908.2063
PM7_Dipole_Debye	5.13721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.906
PM7_LUMO_Energy_ev	-1.334
PM7_COSMO_Area_square_ang	329.43
PM7_COSMO_Volue_cubic_ang	387.35
PM7_Electron_Affinity_ev	1.334
PM7_Ionization_Energy_ev	8.906
PM7_Energy_Gap_ev	7.572
PM7_Global_Hardness_ev	3.786
PM7_Global_Softness_ev	0.26413100898045433
PM7_Chemical_Potential_ev	-5.12
PM7_Electronigativity_ev	5.12
PM7_Back_Donation_Energy_ev	-0.9465
PM7_Electrophilicity_ev	3.462017960908611
OPENEYE_Name	1,8-dihydroxy-10-(4-hydroxyphenyl)sulfanyl-10~{H}-anthracen-9-one
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2Sc4ccc(cc4)O
Canonical_SMILES	Oc1ccc(cc1)SC1c2cccc(c2C(=O)c2c1cccc2O)O
InChI	1/C20H14O4S/c21-11-7-9-12(10-8-11)25-20-13-3-1-5-15(22)17(13)19(24)18-14(20)4-2-6-16(18)23/h1-10,20-23H
InChI_3D	1S/C20H14O4S/c21-11-7-9-12(10-8-11)25-20-13-3-1-5-15(22)17(13)19(24)18-14(20)4-2-6-16(18)23/h1-10,20-23H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,15,18,13,14,16,17,11,12,19,20,22,23,24,21,25/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(17,18)(22,23)/rA:39nCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;;;s3d11;s4d12;s7d8;d5s11;d6s12;s9d10;s11s12;s13s14;d19;s15;s16;s17;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s22;s23;s24;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;0,-1.0056,0;5.2158,-1.0053,0;3.6223,3.3413,0;1.9896,3.9285,0;3.2821,2.3954,0;1.6494,2.9826,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;2.9743,4.103,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.2939,2.2113,0;2.6038,-1.5045,0;2.6012,.5067,0;2.6028,-2.5045,0;3.3128,5.044,0;.8676,-2.5034,0;4.3412,-2.5069,0;1.9555,1.2703,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;-.4327,-1.2562,0;5.6486,-1.2557,0;4.1142,3.4307,0;1.6673,4.3108,0;3.606,2.0146,0;1.1571,2.8954,0;2.922,.8902,0;2.9899,5.4258,0;1.3005,-2.7535,0;4.7739,-2.7573,0;
Duplicates	CHEMBL106380
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106380.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106380.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106380.sdf