CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191174_s0 (2533466)

Formula C₂₂H₁₆ClNO₃S

MW 409.89

InChIKey HAKBTZJRYAPJAQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.57

logP 5.4874

PSA 84.72

MR 109.322

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.99816

PM7_Total_Energy_ev -4432.63066

PM7_Electronic_Energy_ev -37464.31083

PM7_Dipole_Debye 8.18497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.317

PM7_LUMO_Energy_ev -0.612

PM7_COSMO_Area_square_ang 354.23

PM7_COSMO_Volue_cubic_ang 462.77

PM7_Electron_Affinity_ev 0.612

PM7_Ionization_Energy_ev 8.317

PM7_Energy_Gap_ev 7.705

PM7_Global_Hardness_ev 3.8525

PM7_Global_Softness_ev 0.25957170668397145

PM7_Chemical_Potential_ev -4.4645

PM7_Electronigativity_ev 4.4645

PM7_Back_Donation_Energy_ev -0.963125

PM7_Electrophilicity_ev 2.5868605126541206

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

SMILES c1ccc(cc1)C2(CC(=C(C(=O)O2)Sc3ccccc3Cl)O)c4ccccn4

Canonical_SMILES OC1=C(Sc2ccccc2Cl)C(=O)O[C@](C1)(c1ccccc1)c1ccccn1

InChI 1/C22H16ClNO3S/c23-16-10-4-5-11-18(16)28-20-17(25)14-22(27-21(20)26,15-8-2-1-3-9-15)19-12-6-7-13-24-19/h1-13,25H,14H2

InChI_3D 1S/C22H16ClNO3S/c23-16-10-4-5-11-18(16)28-20-17(25)14-22(27-21(20)26,15-8-2-1-3-9-15)19-12-6-7-13-24-19/h1-13,25H,14H2/t22-/m1/s1

AuxInfo 1/0/N:1,2,3,5,4,6,7,8,9,11,10,12,13,21,14,16,19,15,17,18,20,22,28,23,26,24,25,27/E:(2,3)(8,9)/rA:44cCCCCCCCCCCCCCCCCCCCCCCNOOOSClHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;s6;s7;d8s9;d10;d11s15;d12;;d18;s18;s19;s14s17s21;d13s17;d20;s20s22;s19;s15s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s26;/rC:-.0287,5.2562,0;-.3744,4.3178,0;.9558,5.4318,0;8.8488,3.609,0;8.5183,4.5529,0;;-.8675,.4975,0;.271,3.5472,0;1.6012,4.6611,0;8.2011,2.8471,0;7.5301,4.7366,0;.8675,.4975,0;-.8675,1.5027,0;1.2621,3.7149,0;7.2129,3.0309,0;6.8723,3.9766,0;.8675,1.5027,0;4.358,2.0123,0;3.7093,1.2513,0;4.0189,2.9586,0;2.7248,1.427,0;2.3856,2.3732,0;0,2.0104,0;4.6677,3.7196,0;3.031,3.1438,0;4.0466,.31,0;6.0795,1.6975,0;5.8892,4.1594,0;-.3497,5.6396,0;-.867,4.2322,0;1.1266,5.9017,0;9.3404,3.5176,0;8.8438,4.9324,0;0,-.5,0;-1.3001,.2469,0;.0982,3.078,0;2.0934,4.7489,0;8.3684,2.3759,0;7.3648,5.2085,0;1.3001,.2469,0;-1.3012,1.7514,0;2.232,1.3421,0;2.7233,.927,0;3.7234,-.0715,0;

Duplicates CHEMBL5191174_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191174_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191174_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191174_s0.sdf

Formula	C₂₂H₁₆ClNO₃S
MW	409.89
InChIKey	HAKBTZJRYAPJAQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.57
logP	5.4874
PSA	84.72
MR	109.322
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.99816
PM7_Total_Energy_ev	-4432.63066
PM7_Electronic_Energy_ev	-37464.31083
PM7_Dipole_Debye	8.18497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.317
PM7_LUMO_Energy_ev	-0.612
PM7_COSMO_Area_square_ang	354.23
PM7_COSMO_Volue_cubic_ang	462.77
PM7_Electron_Affinity_ev	0.612
PM7_Ionization_Energy_ev	8.317
PM7_Energy_Gap_ev	7.705
PM7_Global_Hardness_ev	3.8525
PM7_Global_Softness_ev	0.25957170668397145
PM7_Chemical_Potential_ev	-4.4645
PM7_Electronigativity_ev	4.4645
PM7_Back_Donation_Energy_ev	-0.963125
PM7_Electrophilicity_ev	2.5868605126541206
OPENEYE_Name	(2~{R})-5-(2-chlorophenyl)sulfanyl-4-hydroxy-2-phenyl-2-(2-pyridyl)-3~{H}-pyran-6-one
SMILES	c1ccc(cc1)C2(CC(=C(C(=O)O2)Sc3ccccc3Cl)O)c4ccccn4
Canonical_SMILES	OC1=C(Sc2ccccc2Cl)C(=O)O[C@](C1)(c1ccccc1)c1ccccn1
InChI	1/C22H16ClNO3S/c23-16-10-4-5-11-18(16)28-20-17(25)14-22(27-21(20)26,15-8-2-1-3-9-15)19-12-6-7-13-24-19/h1-13,25H,14H2
InChI_3D	1S/C22H16ClNO3S/c23-16-10-4-5-11-18(16)28-20-17(25)14-22(27-21(20)26,15-8-2-1-3-9-15)19-12-6-7-13-24-19/h1-13,25H,14H2/t22-/m1/s1
AuxInfo	1/0/N:1,2,3,5,4,6,7,8,9,11,10,12,13,21,14,16,19,15,17,18,20,22,28,23,26,24,25,27/E:(2,3)(8,9)/rA:44cCCCCCCCCCCCCCCCCCCCCCCNOOOSClHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;s6;s7;d8s9;d10;d11s15;d12;;d18;s18;s19;s14s17s21;d13s17;d20;s20s22;s19;s15s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s26;/rC:-.0287,5.2562,0;-.3744,4.3178,0;.9558,5.4318,0;8.8488,3.609,0;8.5183,4.5529,0;;-.8675,.4975,0;.271,3.5472,0;1.6012,4.6611,0;8.2011,2.8471,0;7.5301,4.7366,0;.8675,.4975,0;-.8675,1.5027,0;1.2621,3.7149,0;7.2129,3.0309,0;6.8723,3.9766,0;.8675,1.5027,0;4.358,2.0123,0;3.7093,1.2513,0;4.0189,2.9586,0;2.7248,1.427,0;2.3856,2.3732,0;0,2.0104,0;4.6677,3.7196,0;3.031,3.1438,0;4.0466,.31,0;6.0795,1.6975,0;5.8892,4.1594,0;-.3497,5.6396,0;-.867,4.2322,0;1.1266,5.9017,0;9.3404,3.5176,0;8.8438,4.9324,0;0,-.5,0;-1.3001,.2469,0;.0982,3.078,0;2.0934,4.7489,0;8.3684,2.3759,0;7.3648,5.2085,0;1.3001,.2469,0;-1.3012,1.7514,0;2.232,1.3421,0;2.7233,.927,0;3.7234,-.0715,0;
Duplicates	CHEMBL5191174_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191174_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191174_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191174_s0.sdf