CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195100_s0 (2537773)

Formula C₂₁H₁₅ClO₃S₂

MW 414.92

InChIKey GOYWYHUHIBRQJS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

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 5.46

logP 6.1539

PSA 100.07

MR 109.404

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.13119

PM7_Total_Energy_ev -4286.73185

PM7_Electronic_Energy_ev -35396.19566

PM7_Dipole_Debye 7.85729

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.24

PM7_LUMO_Energy_ev -0.705

PM7_COSMO_Area_square_ang 354.68

PM7_COSMO_Volue_cubic_ang 459.67

PM7_Electron_Affinity_ev 0.705

PM7_Ionization_Energy_ev 8.24

PM7_Energy_Gap_ev 7.535

PM7_Global_Hardness_ev 3.7675

PM7_Global_Softness_ev 0.26542800265428

PM7_Chemical_Potential_ev -4.4725

PM7_Electronigativity_ev 4.4725

PM7_Back_Donation_Energy_ev -0.941875

PM7_Electrophilicity_ev 2.6547121765096215

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

SMILES c1ccc(cc1)C2(CC(=C(C(=O)O2)Sc3ccccc3Cl)O)c4cccs4

Canonical_SMILES OC1=C(Sc2ccccc2Cl)C(=O)O[C@](C1)(c1ccccc1)c1cccs1

InChI 1/C21H15ClO3S2/c22-15-9-4-5-10-17(15)27-19-16(23)13-21(25-20(19)24,18-11-6-12-26-18)14-7-2-1-3-8-14/h1-12,23H,13H2

InChI_3D 1S/C21H15ClO3S2/c22-15-9-4-5-10-17(15)27-19-16(23)13-21(25-20(19)24,18-11-6-12-26-18)14-7-2-1-3-8-14/h1-12,23H,13H2/t21-/m1/s1

AuxInfo 1/0/N:1,2,3,5,4,6,7,8,10,9,11,12,20,13,15,18,14,16,17,19,21,27,24,22,23,25,26/E:(2,3)(7,8)/rA:42cCCCCCCCCCCCCCCCCCCCCCOOOSSClHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;s5;s6;d6;d7s8;d9;d10s14;d11;;d17;s17;s18;s13s16s20;d19;s19s21;s18;s12s16;s14s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s24;/rC:2.1675,5.0312,0;2.8095,4.2645,0;1.1815,4.8643,0;-5.6337,.4854,0;-5.641,1.4854,0;4.0207,.4308,0;2.462,3.3213,0;.834,3.9211,0;-4.7669,-.0133,0;-4.7727,1.9918,0;3.0285,.2948,0;4.1951,1.4155,0;1.4725,3.1448,0;-3.8986,.4931,0;-3.8971,1.4982,0;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;3.315,1.8911,0;-2.3818,-.3797,0;-3.0333,2.0021,0;2.3404,5.5004,0;3.3022,4.3501,0;.8622,5.2491,0;-6.0656,.2335,0;-6.0755,1.7329,0;4.3673,.0705,0;2.783,2.9379,0;.341,3.8377,0;-4.7654,-.5133,0;-4.7764,2.4918,0;2.7928,-.1462,0;4.6453,1.6329,0;1.36,.5838,0;1.0376,.0273,0;.433,-1.25,0;

Duplicates CHEMBL5195100_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195100_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195100_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195100_s0.sdf

Formula	C₂₁H₁₅ClO₃S₂
MW	414.92
InChIKey	GOYWYHUHIBRQJS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
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	5.46
logP	6.1539
PSA	100.07
MR	109.404
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.13119
PM7_Total_Energy_ev	-4286.73185
PM7_Electronic_Energy_ev	-35396.19566
PM7_Dipole_Debye	7.85729
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.24
PM7_LUMO_Energy_ev	-0.705
PM7_COSMO_Area_square_ang	354.68
PM7_COSMO_Volue_cubic_ang	459.67
PM7_Electron_Affinity_ev	0.705
PM7_Ionization_Energy_ev	8.24
PM7_Energy_Gap_ev	7.535
PM7_Global_Hardness_ev	3.7675
PM7_Global_Softness_ev	0.26542800265428
PM7_Chemical_Potential_ev	-4.4725
PM7_Electronigativity_ev	4.4725
PM7_Back_Donation_Energy_ev	-0.941875
PM7_Electrophilicity_ev	2.6547121765096215
OPENEYE_Name	(2~{R})-5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-thienyl)-3~{H}-pyran-6-one
SMILES	c1ccc(cc1)C2(CC(=C(C(=O)O2)Sc3ccccc3Cl)O)c4cccs4
Canonical_SMILES	OC1=C(Sc2ccccc2Cl)C(=O)O[C@](C1)(c1ccccc1)c1cccs1
InChI	1/C21H15ClO3S2/c22-15-9-4-5-10-17(15)27-19-16(23)13-21(25-20(19)24,18-11-6-12-26-18)14-7-2-1-3-8-14/h1-12,23H,13H2
InChI_3D	1S/C21H15ClO3S2/c22-15-9-4-5-10-17(15)27-19-16(23)13-21(25-20(19)24,18-11-6-12-26-18)14-7-2-1-3-8-14/h1-12,23H,13H2/t21-/m1/s1
AuxInfo	1/0/N:1,2,3,5,4,6,7,8,10,9,11,12,20,13,15,18,14,16,17,19,21,27,24,22,23,25,26/E:(2,3)(7,8)/rA:42cCCCCCCCCCCCCCCCCCCCCCOOOSSClHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;s4;s5;s6;d6;d7s8;d9;d10s14;d11;;d17;s17;s18;s13s16s20;d19;s19s21;s18;s12s16;s14s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s24;/rC:2.1675,5.0312,0;2.8095,4.2645,0;1.1815,4.8643,0;-5.6337,.4854,0;-5.641,1.4854,0;4.0207,.4308,0;2.462,3.3213,0;.834,3.9211,0;-4.7669,-.0133,0;-4.7727,1.9918,0;3.0285,.2948,0;4.1951,1.4155,0;1.4725,3.1448,0;-3.8986,.4931,0;-3.8971,1.4982,0;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;3.315,1.8911,0;-2.3818,-.3797,0;-3.0333,2.0021,0;2.3404,5.5004,0;3.3022,4.3501,0;.8622,5.2491,0;-6.0656,.2335,0;-6.0755,1.7329,0;4.3673,.0705,0;2.783,2.9379,0;.341,3.8377,0;-4.7654,-.5133,0;-4.7764,2.4918,0;2.7928,-.1462,0;4.6453,1.6329,0;1.36,.5838,0;1.0376,.0273,0;.433,-1.25,0;
Duplicates	CHEMBL5195100_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195100_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195100_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195100_s0.sdf