CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189798_s0 (2531922)

Formula C₂₃H₁₇ClO₄S

MW 424.9

InChIKey ARSBHTFMIZULEW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

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 4.94

logP 5.798

PSA 92.06

MR 113.55

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.97888

PM7_Total_Energy_ev -4678.1819

PM7_Electronic_Energy_ev -40700.90824

PM7_Dipole_Debye 5.96569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.288

PM7_LUMO_Energy_ev -0.429

PM7_COSMO_Area_square_ang 356.79

PM7_COSMO_Volue_cubic_ang 478.51

PM7_Electron_Affinity_ev 0.429

PM7_Ionization_Energy_ev 8.288

PM7_Energy_Gap_ev 7.859

PM7_Global_Hardness_ev 3.9295

PM7_Global_Softness_ev 0.2544853034737244

PM7_Chemical_Potential_ev -4.3585

PM7_Electronigativity_ev 4.3585

PM7_Back_Donation_Energy_ev -0.982375

PM7_Electrophilicity_ev 2.4171678648683037

OPENEYE_Name (2~{S})-5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(2-hydroxyphenyl)-2-phenyl-3~{H}-pyran-6-one

SMILES c1ccc(cc1)C2(CC(=C(C(=O)O2)Sc3ccccc3Cl)O)c4ccccc4O

Canonical_SMILES OC1=C(Sc2ccccc2Cl)C(=O)O[C@@](C1)(c1ccccc1)c1ccccc1O

InChI 1/C23H17ClO4S/c24-17-11-5-7-13-20(17)29-21-19(26)14-23(28-22(21)27,15-8-2-1-3-9-15)16-10-4-6-12-18(16)25/h1-13,25-26H,14H2

InChI_3D 1S/C23H17ClO4S/c24-17-11-5-7-13-20(17)29-21-19(26)14-23(28-22(21)27,15-8-2-1-3-9-15)16-10-4-6-12-18(16)25/h1-13,25-26H,14H2/t23-/m0/s1

AuxInfo 1/0/N:1,2,3,4,7,5,6,8,9,10,13,11,12,22,14,15,18,16,20,17,19,21,23,29,26,27,24,25,28/E:(2,3)(8,9)/rA:46cCCCCCCCCCCCCCCCCCCCCCCCOOOOSClHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;s6;s7;d8s9;d10;d11s15;d12;d13s17;;d19;s19;s20;s14s15s22;d21;s21s23;s16;s20;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s26;s27;/rC:1.9082,4.3275,0;2.5503,3.5607,0;.9222,4.1606,0;3.9139,.0735,0;4.5627,.8345,0;-5.6337,.4854,0;-5.641,1.4854,0;2.2027,2.6175,0;.5747,3.2173,0;2.9295,.2492,0;4.2236,1.7808,0;-4.7669,-.0133,0;-4.7727,1.9918,0;1.2132,2.441,0;2.5903,1.1954,0;3.2357,1.966,0;-3.8986,.4931,0;-3.8971,1.4982,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.735,2.0001,0;0,2.0104,0;2.8983,2.9074,0;0,-1,0;-2.3818,-.3797,0;-3.0333,2.0021,0;2.0811,4.7966,0;3.0429,3.6463,0;.6029,4.5453,0;4.0826,-.3972,0;5.0546,.7446,0;-6.0656,.2335,0;-6.0755,1.7329,0;2.5238,2.2342,0;.0817,3.1339,0;2.6067,-.1327,0;4.548,2.1613,0;-4.7654,-.5133,0;-4.7764,2.4918,0;1.36,.5838,0;1.0376,.0273,0;2.4063,2.9967,0;.433,-1.25,0;

Duplicates CHEMBL5189798_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189798_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189798_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189798_s0.sdf

Formula	C₂₃H₁₇ClO₄S
MW	424.9
InChIKey	ARSBHTFMIZULEW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
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	4.94
logP	5.798
PSA	92.06
MR	113.55
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.97888
PM7_Total_Energy_ev	-4678.1819
PM7_Electronic_Energy_ev	-40700.90824
PM7_Dipole_Debye	5.96569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.288
PM7_LUMO_Energy_ev	-0.429
PM7_COSMO_Area_square_ang	356.79
PM7_COSMO_Volue_cubic_ang	478.51
PM7_Electron_Affinity_ev	0.429
PM7_Ionization_Energy_ev	8.288
PM7_Energy_Gap_ev	7.859
PM7_Global_Hardness_ev	3.9295
PM7_Global_Softness_ev	0.2544853034737244
PM7_Chemical_Potential_ev	-4.3585
PM7_Electronigativity_ev	4.3585
PM7_Back_Donation_Energy_ev	-0.982375
PM7_Electrophilicity_ev	2.4171678648683037
OPENEYE_Name	(2~{S})-5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-(2-hydroxyphenyl)-2-phenyl-3~{H}-pyran-6-one
SMILES	c1ccc(cc1)C2(CC(=C(C(=O)O2)Sc3ccccc3Cl)O)c4ccccc4O
Canonical_SMILES	OC1=C(Sc2ccccc2Cl)C(=O)O[C@@](C1)(c1ccccc1)c1ccccc1O
InChI	1/C23H17ClO4S/c24-17-11-5-7-13-20(17)29-21-19(26)14-23(28-22(21)27,15-8-2-1-3-9-15)16-10-4-6-12-18(16)25/h1-13,25-26H,14H2
InChI_3D	1S/C23H17ClO4S/c24-17-11-5-7-13-20(17)29-21-19(26)14-23(28-22(21)27,15-8-2-1-3-9-15)16-10-4-6-12-18(16)25/h1-13,25-26H,14H2/t23-/m0/s1
AuxInfo	1/0/N:1,2,3,4,7,5,6,8,9,10,13,11,12,22,14,15,18,16,20,17,19,21,23,29,26,27,24,25,28/E:(2,3)(8,9)/rA:46cCCCCCCCCCCCCCCCCCCCCCCCOOOOSClHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;s6;s7;d8s9;d10;d11s15;d12;d13s17;;d19;s19;s20;s14s15s22;d21;s21s23;s16;s20;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s22;s22;s26;s27;/rC:1.9082,4.3275,0;2.5503,3.5607,0;.9222,4.1606,0;3.9139,.0735,0;4.5627,.8345,0;-5.6337,.4854,0;-5.641,1.4854,0;2.2027,2.6175,0;.5747,3.2173,0;2.9295,.2492,0;4.2236,1.7808,0;-4.7669,-.0133,0;-4.7727,1.9918,0;1.2132,2.441,0;2.5903,1.1954,0;3.2357,1.966,0;-3.8986,.4931,0;-3.8971,1.4982,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.735,2.0001,0;0,2.0104,0;2.8983,2.9074,0;0,-1,0;-2.3818,-.3797,0;-3.0333,2.0021,0;2.0811,4.7966,0;3.0429,3.6463,0;.6029,4.5453,0;4.0826,-.3972,0;5.0546,.7446,0;-6.0656,.2335,0;-6.0755,1.7329,0;2.5238,2.2342,0;.0817,3.1339,0;2.6067,-.1327,0;4.548,2.1613,0;-4.7654,-.5133,0;-4.7764,2.4918,0;1.36,.5838,0;1.0376,.0273,0;2.4063,2.9967,0;.433,-1.25,0;
Duplicates	CHEMBL5189798_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189798_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189798_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189798_s0.sdf