CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105777 (6008)

Formula C₂₂H₁₈O₄S

MW 378.44

InChIKey ZJBANYOUDWJPMR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 4.6736

PSA 92.06

MR 106.751

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.6566

PM7_Total_Energy_ev -4302.81931

PM7_Electronic_Energy_ev -33232.92151

PM7_Dipole_Debye 5.10134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -1.287

PM7_COSMO_Area_square_ang 374.9

PM7_COSMO_Volue_cubic_ang 428.94

PM7_Electron_Affinity_ev 1.287

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 7.567

PM7_Global_Hardness_ev 3.7835

PM7_Global_Softness_ev 0.26430553720100436

PM7_Chemical_Potential_ev -5.0705

PM7_Electronigativity_ev 5.0705

PM7_Back_Donation_Energy_ev -0.945875

PM7_Electrophilicity_ev 3.397643749174045

OPENEYE_Name 1,8-dihydroxy-10-[(4-methoxyphenyl)methylsulfanyl]-10~{H}-anthracen-9-one

SMILES c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2SCc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)CSC1c2cccc(c2C(=O)c2c1cccc2O)O

InChI 1/C22H18O4S/c1-26-14-10-8-13(9-11-14)12-27-22-15-4-2-6-17(23)19(15)21(25)20-16(22)5-3-7-18(20)24/h2-11,22-24H,12H2,1H3

InChI_3D 1S/C22H18O4S/c1-26-14-10-8-13(9-11-14)12-27-22-15-4-2-6-17(23)19(15)21(25)20-16(22)5-3-7-18(20)24/h2-11,22-24H,12H2,1H3

AuxInfo 1/0/N:21,1,2,3,4,7,8,5,6,9,10,22,15,16,13,14,17,18,11,12,19,20,24,25,23,26,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)(19,20)(23,24)/rA:45nCCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;s6;;;s3d11;s4d12;s5d6;s9d10;d7s11;d8s12;s11s12;s13s14;;s15;d19;s17;s18;s16s21;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s21;s22;s22;s24;s25;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;-.8038,3.1899,0;.521,4.3102,0;0,-1.0056,0;5.2158,-1.0053,0;-1.4529,3.9574,0;-.1281,5.0777,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;.1798,3.3702,0;-1.1183,4.9053,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;2.6012,.5067,0;-2.7482,5.4915,0;.8255,2.6066,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;-1.764,5.6689,0;1.4712,1.843,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;-.9724,2.7191,0;1.0132,4.3982,0;-.4327,-1.2562,0;5.6486,-1.2557,0;-1.9447,3.8673,0;.0425,5.5477,0;2.922,.8902,0;-2.6595,4.9994,0;-2.8369,5.9835,0;-3.2402,5.4028,0;1.2073,2.9294,0;.4437,2.2837,0;1.3005,-2.7535,0;4.7739,-2.7573,0;

Duplicates CHEMBL105777

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105777.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105777.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105777.sdf

Formula	C₂₂H₁₈O₄S
MW	378.44
InChIKey	ZJBANYOUDWJPMR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	4.6736
PSA	92.06
MR	106.751
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.6566
PM7_Total_Energy_ev	-4302.81931
PM7_Electronic_Energy_ev	-33232.92151
PM7_Dipole_Debye	5.10134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-1.287
PM7_COSMO_Area_square_ang	374.9
PM7_COSMO_Volue_cubic_ang	428.94
PM7_Electron_Affinity_ev	1.287
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	7.567
PM7_Global_Hardness_ev	3.7835
PM7_Global_Softness_ev	0.26430553720100436
PM7_Chemical_Potential_ev	-5.0705
PM7_Electronigativity_ev	5.0705
PM7_Back_Donation_Energy_ev	-0.945875
PM7_Electrophilicity_ev	3.397643749174045
OPENEYE_Name	1,8-dihydroxy-10-[(4-methoxyphenyl)methylsulfanyl]-10~{H}-anthracen-9-one
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2SCc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)CSC1c2cccc(c2C(=O)c2c1cccc2O)O
InChI	1/C22H18O4S/c1-26-14-10-8-13(9-11-14)12-27-22-15-4-2-6-17(23)19(15)21(25)20-16(22)5-3-7-18(20)24/h2-11,22-24H,12H2,1H3
InChI_3D	1S/C22H18O4S/c1-26-14-10-8-13(9-11-14)12-27-22-15-4-2-6-17(23)19(15)21(25)20-16(22)5-3-7-18(20)24/h2-11,22-24H,12H2,1H3
AuxInfo	1/0/N:21,1,2,3,4,7,8,5,6,9,10,22,15,16,13,14,17,18,11,12,19,20,24,25,23,26,27/E:(2,3)(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)(19,20)(23,24)/rA:45nCCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;d5;s6;;;s3d11;s4d12;s5d6;s9d10;d7s11;d8s12;s11s12;s13s14;;s15;d19;s17;s18;s16s21;s20s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s21;s22;s22;s24;s25;/rC:;5.2154,.0028,0;.8679,.5078,0;4.3415,.5093,0;-.8038,3.1899,0;.521,4.3102,0;0,-1.0056,0;5.2158,-1.0053,0;-1.4529,3.9574,0;-.1281,5.0777,0;1.7371,-1.0056,0;3.4738,-1.0059,0;1.7358,0,0;3.4735,.0022,0;.1798,3.3702,0;-1.1183,4.9053,0;.8679,-1.5034,0;4.3422,-1.5069,0;2.6038,-1.5045,0;2.6012,.5067,0;-2.7482,5.4915,0;.8255,2.6066,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;-1.764,5.6689,0;1.4712,1.843,0;-.4337,.2487,0;5.6486,.2525,0;.8679,1.0078,0;4.3406,1.0093,0;-.9724,2.7191,0;1.0132,4.3982,0;-.4327,-1.2562,0;5.6486,-1.2557,0;-1.9447,3.8673,0;.0425,5.5477,0;2.922,.8902,0;-2.6595,4.9994,0;-2.8369,5.9835,0;-3.2402,5.4028,0;1.2073,2.9294,0;.4437,2.2837,0;1.3005,-2.7535,0;4.7739,-2.7573,0;
Duplicates	CHEMBL105777
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105777.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105777.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105777.sdf