CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104361 (4524)

Formula C₂₁H₁₆O₄S

MW 364.42

InChIKey VMHDKWINYYKMJC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

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 3.82

logP 4.5325

PSA 92.06

MR 101.108

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.82844

PM7_Total_Energy_ev -4152.99139

PM7_Electronic_Energy_ev -31855.50672

PM7_Dipole_Debye 7.31688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -1.268

PM7_COSMO_Area_square_ang 349.11

PM7_COSMO_Volue_cubic_ang 407.06

PM7_Electron_Affinity_ev 1.268

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 7.541

PM7_Global_Hardness_ev 3.7705

PM7_Global_Softness_ev 0.2652168147460549

PM7_Chemical_Potential_ev -5.0385

PM7_Electronigativity_ev 5.0385

PM7_Back_Donation_Energy_ev -0.942625

PM7_Electrophilicity_ev 3.3664609799761305

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

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

Canonical_SMILES COc1ccc(cc1)SC1c2cccc(c2C(=O)c2c1cccc2O)O

InChI 1/C21H16O4S/c1-25-12-8-10-13(11-9-12)26-21-14-4-2-6-16(22)18(14)20(24)19-15(21)5-3-7-17(19)23/h2-11,21-23H,1H3

InChI_3D 1S/C21H16O4S/c1-25-12-8-10-13(11-9-12)26-21-14-4-2-6-16(22)18(14)20(24)19-15(21)5-3-7-17(19)23/h2-11,21-23H,1H3

AuxInfo 1/0/N:21,1,2,3,4,5,6,7,8,9,10,15,18,13,14,16,17,11,12,19,20,23,24,22,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)(22,23)/rA:42nCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;;;s3d11;s4d12;s7d8;d5s11;d6s12;s9d10;s11s12;s13s14;;d19;s16;s17;s15s21;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s21;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;4.2969,5.2214,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;3.3128,5.044,0;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;4.3856,4.7294,0;4.2082,5.7135,0;4.789,5.3101,0;1.3005,-2.7535,0;4.7739,-2.7573,0;

Duplicates CHEMBL104361

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104361.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104361.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104361.sdf

Formula	C₂₁H₁₆O₄S
MW	364.42
InChIKey	VMHDKWINYYKMJC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
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	3.82
logP	4.5325
PSA	92.06
MR	101.108
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.82844
PM7_Total_Energy_ev	-4152.99139
PM7_Electronic_Energy_ev	-31855.50672
PM7_Dipole_Debye	7.31688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-1.268
PM7_COSMO_Area_square_ang	349.11
PM7_COSMO_Volue_cubic_ang	407.06
PM7_Electron_Affinity_ev	1.268
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	7.541
PM7_Global_Hardness_ev	3.7705
PM7_Global_Softness_ev	0.2652168147460549
PM7_Chemical_Potential_ev	-5.0385
PM7_Electronigativity_ev	5.0385
PM7_Back_Donation_Energy_ev	-0.942625
PM7_Electrophilicity_ev	3.3664609799761305
OPENEYE_Name	1,8-dihydroxy-10-(4-methoxyphenyl)sulfanyl-10~{H}-anthracen-9-one
SMILES	c1cc2c(c(c1)O)C(=O)c3c(cccc3O)C2Sc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)SC1c2cccc(c2C(=O)c2c1cccc2O)O
InChI	1/C21H16O4S/c1-25-12-8-10-13(11-9-12)26-21-14-4-2-6-16(22)18(14)20(24)19-15(21)5-3-7-17(19)23/h2-11,21-23H,1H3
InChI_3D	1S/C21H16O4S/c1-25-12-8-10-13(11-9-12)26-21-14-4-2-6-16(22)18(14)20(24)19-15(21)5-3-7-17(19)23/h2-11,21-23H,1H3
AuxInfo	1/0/N:21,1,2,3,4,5,6,7,8,9,10,15,18,13,14,16,17,11,12,19,20,23,24,22,25,26/E:(2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(18,19)(22,23)/rA:42nCCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;d7;s8;;;s3d11;s4d12;s7d8;d5s11;d6s12;s9d10;s11s12;s13s14;;d19;s16;s17;s15s21;s18s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s21;s21;s21;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;4.2969,5.2214,0;2.6028,-2.5045,0;.8676,-2.5034,0;4.3412,-2.5069,0;3.3128,5.044,0;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;4.3856,4.7294,0;4.2082,5.7135,0;4.789,5.3101,0;1.3005,-2.7535,0;4.7739,-2.7573,0;
Duplicates	CHEMBL104361
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104361.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104361.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104361.sdf