CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187919 (2529861)

Formula C₁₉H₁₃ClO₃S₃

MW 420.94

InChIKey VUUGDZFUQSSCMC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.1

logP 6.2154

PSA 128.31

MR 107.281

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.51712

PM7_Total_Energy_ev -4190.8266

PM7_Electronic_Energy_ev -33970.48906

PM7_Dipole_Debye 5.67279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.32

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 337.21

PM7_COSMO_Volue_cubic_ang 451.8

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 8.32

PM7_Energy_Gap_ev 7.591

PM7_Global_Hardness_ev 3.7955

PM7_Global_Softness_ev 0.26346989856408903

PM7_Chemical_Potential_ev -4.5245

PM7_Electronigativity_ev 4.5245

PM7_Back_Donation_Energy_ev -0.948875

PM7_Electrophilicity_ev 2.696759353181399

OPENEYE_Name 5-(2-chlorophenyl)sulfanyl-4-hydroxy-2,2-bis(2-thienyl)-3~{H}-pyran-6-one

SMILES c1ccc(c(c1)SC2=C(CC(OC2=O)(c3cccs3)c4cccs4)O)Cl

Canonical_SMILES OC1=C(Sc2ccccc2Cl)C(=O)OC(C1)(c1cccs1)c1cccs1

InChI 1/C19H13ClO3S3/c20-12-5-1-2-6-14(12)26-17-13(21)11-19(23-18(17)22,15-7-3-9-24-15)16-8-4-10-25-16/h1-10,21H,11H2

InChI_3D 1S/C19H13ClO3S3/c20-12-5-1-2-6-14(12)26-17-13(21)11-19(23-18(17)22,15-7-3-9-24-15)16-8-4-10-25-16/h1-10,21H,11H2

AuxInfo 1/0/N:2,1,3,4,6,5,7,8,9,10,18,12,16,11,13,14,15,17,19,26,22,20,21,23,24,25/E:(3,4)(7,8)(9,10)(15,16)(24,25)/rA:39nCCCCCCCCCCCCCCCCCCCOOOSSSClHHHHHHHHHHHHH/rB:d1;;;s1;s2;s3;s4;d3;d4;d5;d6s11;d7;d8;;d15;s15;s16;s13s14s18;d17;s17s19;s16;s9s13;s10s14;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s22;/rC:-5.6337,.4854,0;-5.641,1.4854,0;1.2758,4.0618,0;4.0207,.4308,0;-4.7669,-.0133,0;-4.7727,1.9918,0;.6573,3.2741,0;3.0285,.2948,0;2.2137,3.7149,0;4.1951,1.4155,0;-3.8986,.4931,0;-3.8971,1.4982,0;1.2132,2.441,0;2.5903,1.1954,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;2.1797,2.7151,0;3.315,1.8911,0;-2.3818,-.3797,0;-3.0333,2.0021,0;-6.0656,.2335,0;-6.0755,1.7329,0;1.1399,4.5429,0;4.3673,.0705,0;-4.7654,-.5133,0;-4.7764,2.4918,0;.1576,3.2935,0;2.7928,-.1462,0;2.6288,3.9936,0;4.6453,1.6329,0;1.36,.5838,0;1.0376,.0273,0;.433,-1.25,0;

Duplicates CHEMBL5187919

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187919.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187919.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187919.sdf

Formula	C₁₉H₁₃ClO₃S₃
MW	420.94
InChIKey	VUUGDZFUQSSCMC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.1
logP	6.2154
PSA	128.31
MR	107.281
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.51712
PM7_Total_Energy_ev	-4190.8266
PM7_Electronic_Energy_ev	-33970.48906
PM7_Dipole_Debye	5.67279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.32
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	337.21
PM7_COSMO_Volue_cubic_ang	451.8
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	8.32
PM7_Energy_Gap_ev	7.591
PM7_Global_Hardness_ev	3.7955
PM7_Global_Softness_ev	0.26346989856408903
PM7_Chemical_Potential_ev	-4.5245
PM7_Electronigativity_ev	4.5245
PM7_Back_Donation_Energy_ev	-0.948875
PM7_Electrophilicity_ev	2.696759353181399
OPENEYE_Name	5-(2-chlorophenyl)sulfanyl-4-hydroxy-2,2-bis(2-thienyl)-3~{H}-pyran-6-one
SMILES	c1ccc(c(c1)SC2=C(CC(OC2=O)(c3cccs3)c4cccs4)O)Cl
Canonical_SMILES	OC1=C(Sc2ccccc2Cl)C(=O)OC(C1)(c1cccs1)c1cccs1
InChI	1/C19H13ClO3S3/c20-12-5-1-2-6-14(12)26-17-13(21)11-19(23-18(17)22,15-7-3-9-24-15)16-8-4-10-25-16/h1-10,21H,11H2
InChI_3D	1S/C19H13ClO3S3/c20-12-5-1-2-6-14(12)26-17-13(21)11-19(23-18(17)22,15-7-3-9-24-15)16-8-4-10-25-16/h1-10,21H,11H2
AuxInfo	1/0/N:2,1,3,4,6,5,7,8,9,10,18,12,16,11,13,14,15,17,19,26,22,20,21,23,24,25/E:(3,4)(7,8)(9,10)(15,16)(24,25)/rA:39nCCCCCCCCCCCCCCCCCCCOOOSSSClHHHHHHHHHHHHH/rB:d1;;;s1;s2;s3;s4;d3;d4;d5;d6s11;d7;d8;;d15;s15;s16;s13s14s18;d17;s17s19;s16;s9s13;s10s14;s11s15;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s22;/rC:-5.6337,.4854,0;-5.641,1.4854,0;1.2758,4.0618,0;4.0207,.4308,0;-4.7669,-.0133,0;-4.7727,1.9918,0;.6573,3.2741,0;3.0285,.2948,0;2.2137,3.7149,0;4.1951,1.4155,0;-3.8986,.4931,0;-3.8971,1.4982,0;1.2132,2.441,0;2.5903,1.1954,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-1.735,2.0001,0;0,2.0104,0;0,-1,0;2.1797,2.7151,0;3.315,1.8911,0;-2.3818,-.3797,0;-3.0333,2.0021,0;-6.0656,.2335,0;-6.0755,1.7329,0;1.1399,4.5429,0;4.3673,.0705,0;-4.7654,-.5133,0;-4.7764,2.4918,0;.1576,3.2935,0;2.7928,-.1462,0;2.6288,3.9936,0;4.6453,1.6329,0;1.36,.5838,0;1.0376,.0273,0;.433,-1.25,0;
Duplicates	CHEMBL5187919
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187919.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187919.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187919.sdf