CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196641 (2539457)

Formula C₂₃H₁₇ClO₃S

MW 408.9

InChIKey SAZVPALXYUWTKB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

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 5.82

logP 6.0924

PSA 71.83

MR 111.527

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.26726

PM7_Total_Energy_ev -4382.83532

PM7_Electronic_Energy_ev -37067.14084

PM7_Dipole_Debye 7.78061

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.221

PM7_LUMO_Energy_ev -0.499

PM7_COSMO_Area_square_ang 363.93

PM7_COSMO_Volue_cubic_ang 466.02

PM7_Electron_Affinity_ev 0.499

PM7_Ionization_Energy_ev 8.221

PM7_Energy_Gap_ev 7.722

PM7_Global_Hardness_ev 3.861

PM7_Global_Softness_ev 0.259000259000259

PM7_Chemical_Potential_ev -4.36

PM7_Electronigativity_ev 4.36

PM7_Back_Donation_Energy_ev -0.96525

PM7_Electrophilicity_ev 2.461745661745662

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

SMILES c1ccc(cc1)C2(CC(=C(C(=O)O2)Sc3ccccc3Cl)O)c4ccccc4

Canonical_SMILES OC1=C(Sc2ccccc2Cl)C(=O)OC(C1)(c1ccccc1)c1ccccc1

InChI 1/C23H17ClO3S/c24-18-13-7-8-14-20(18)28-21-19(25)15-23(27-22(21)26,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,25H,15H2

InChI_3D 1S/C23H17ClO3S/c24-18-13-7-8-14-20(18)28-21-19(25)15-23(27-22(21)26,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,25H,15H2

AuxInfo 1/0/N:1,2,3,4,5,6,8,7,9,10,11,12,14,13,22,15,16,18,20,17,19,21,23,28,26,24,25,27/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCOOOSClHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;d19;s19;s20;s15s16s22;d21;s21s23;s20;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s26;/rC:2.1675,5.0312,0;4.5695,.8424,0;2.8095,4.2645,0;1.1815,4.8643,0;3.9274,.0758,0;4.232,1.7838,0;-5.6337,.4854,0;-5.641,1.4854,0;2.462,3.3213,0;.834,3.9211,0;2.9378,.2523,0;3.2424,1.9603,0;-4.7669,-.0133,0;-4.7727,1.9918,0;1.4725,3.1448,0;2.5903,1.1954,0;-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;0,-1,0;-2.3818,-.3797,0;-3.0333,2.0021,0;2.3404,5.5004,0;5.0617,.7546,0;3.3022,4.3501,0;.8622,5.2491,0;4.0982,-.3942,0;4.5547,2.1657,0;-6.0656,.2335,0;-6.0755,1.7329,0;2.783,2.9379,0;.341,3.8377,0;2.6168,-.1311,0;3.0737,2.431,0;-4.7654,-.5133,0;-4.7764,2.4918,0;1.36,.5838,0;1.0376,.0273,0;.433,-1.25,0;

Duplicates CHEMBL5196641

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196641.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196641.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196641.sdf

Formula	C₂₃H₁₇ClO₃S
MW	408.9
InChIKey	SAZVPALXYUWTKB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
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	5.82
logP	6.0924
PSA	71.83
MR	111.527
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.26726
PM7_Total_Energy_ev	-4382.83532
PM7_Electronic_Energy_ev	-37067.14084
PM7_Dipole_Debye	7.78061
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.221
PM7_LUMO_Energy_ev	-0.499
PM7_COSMO_Area_square_ang	363.93
PM7_COSMO_Volue_cubic_ang	466.02
PM7_Electron_Affinity_ev	0.499
PM7_Ionization_Energy_ev	8.221
PM7_Energy_Gap_ev	7.722
PM7_Global_Hardness_ev	3.861
PM7_Global_Softness_ev	0.259000259000259
PM7_Chemical_Potential_ev	-4.36
PM7_Electronigativity_ev	4.36
PM7_Back_Donation_Energy_ev	-0.96525
PM7_Electrophilicity_ev	2.461745661745662
OPENEYE_Name	5-(2-chlorophenyl)sulfanyl-4-hydroxy-2,2-diphenyl-3~{H}-pyran-6-one
SMILES	c1ccc(cc1)C2(CC(=C(C(=O)O2)Sc3ccccc3Cl)O)c4ccccc4
Canonical_SMILES	OC1=C(Sc2ccccc2Cl)C(=O)OC(C1)(c1ccccc1)c1ccccc1
InChI	1/C23H17ClO3S/c24-18-13-7-8-14-20(18)28-21-19(25)15-23(27-22(21)26,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,25H,15H2
InChI_3D	1S/C23H17ClO3S/c24-18-13-7-8-14-20(18)28-21-19(25)15-23(27-22(21)26,16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,25H,15H2
AuxInfo	1/0/N:1,2,3,4,5,6,8,7,9,10,11,12,14,13,22,15,16,18,20,17,19,21,23,28,26,24,25,27/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCOOOSClHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;d7;s3;d4;s5;d6;s7;s8;d9s10;d11s12;d13;d14s17;;d19;s19;s20;s15s16s22;d21;s21s23;s20;s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s26;/rC:2.1675,5.0312,0;4.5695,.8424,0;2.8095,4.2645,0;1.1815,4.8643,0;3.9274,.0758,0;4.232,1.7838,0;-5.6337,.4854,0;-5.641,1.4854,0;2.462,3.3213,0;.834,3.9211,0;2.9378,.2523,0;3.2424,1.9603,0;-4.7669,-.0133,0;-4.7727,1.9918,0;1.4725,3.1448,0;2.5903,1.1954,0;-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;0,-1,0;-2.3818,-.3797,0;-3.0333,2.0021,0;2.3404,5.5004,0;5.0617,.7546,0;3.3022,4.3501,0;.8622,5.2491,0;4.0982,-.3942,0;4.5547,2.1657,0;-6.0656,.2335,0;-6.0755,1.7329,0;2.783,2.9379,0;.341,3.8377,0;2.6168,-.1311,0;3.0737,2.431,0;-4.7654,-.5133,0;-4.7764,2.4918,0;1.36,.5838,0;1.0376,.0273,0;.433,-1.25,0;
Duplicates	CHEMBL5196641
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196641.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196641.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196641.sdf