CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189646 (2531741)

Formula C₂₁H₁₅ClN₂O₃S

MW 410.87

InChIKey ROAHVXYYLCNTEY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.33

logP 4.8824

PSA 97.61

MR 107.117

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.45439

PM7_Total_Energy_ev -4482.20375

PM7_Electronic_Energy_ev -37383.39825

PM7_Dipole_Debye 10.20474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.155

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 357.43

PM7_COSMO_Volue_cubic_ang 456.83

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.155

PM7_Energy_Gap_ev 7.458

PM7_Global_Hardness_ev 3.729

PM7_Global_Softness_ev 0.2681684097613301

PM7_Chemical_Potential_ev -4.426

PM7_Electronigativity_ev 4.426

PM7_Back_Donation_Energy_ev -0.93225

PM7_Electrophilicity_ev 2.626639313488871

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

SMILES c1ccc(c(c1)SC2=C(CC(OC2=O)(c3ccccn3)c4ccccn4)O)Cl

Canonical_SMILES OC1=C(Sc2ccccc2Cl)C(=O)OC(C1)(c1ccccn1)c1ccccn1

InChI 1/C21H15ClN2O3S/c22-14-7-1-2-8-16(14)28-19-15(25)13-21(27-20(19)26,17-9-3-5-11-23-17)18-10-4-6-12-24-18/h1-12,25H,13H2

InChI_3D 1S/C21H15ClN2O3S/c22-14-7-1-2-8-16(14)28-19-15(25)13-21(27-20(19)26,17-9-3-5-11-23-17)18-10-4-6-12-24-18/h1-12,25H,13H2

AuxInfo 1/0/N:2,1,3,4,5,6,8,7,9,10,11,12,20,14,18,13,15,16,17,19,21,28,22,23,26,24,25,27/E:(3,4)(5,6)(9,10)(11,12)(17,18)(23,24)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3;s4;s5;s6;d7;d8s13;d9;d10;;d17;s17;s18;s15s16s20;d11s15;d12s16;d19;s19s21;s18;s13s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s26;/rC:7.3725,-1.3939,0;6.736,-2.1653,0;;.3169,5.0518,0;-.8675,.4975,0;-.6691,4.8849,0;7.0281,-.455,0;5.7452,-1.996,0;.8675,.4975,0;.9589,4.285,0;-.8675,1.5027,0;-1.0166,3.9416,0;6.0372,-.2858,0;5.3907,-1.0555,0;.8675,1.5027,0;.6114,3.3418,0;3.7106,1.6569,0;3.3649,2.5953,0;3.0652,.8862,0;2.3804,2.7708,0;1.735,2.0001,0;0,2.0104,0;-.3781,3.1653,0;3.4109,-.0521,0;2.0741,1.0539,0;4.0069,3.3619,0;5.4347,1.3572,0;4.405,-.8871,0;7.8653,-1.4781,0;6.9102,-2.6339,0;0,-.5,0;.4898,5.5209,0;-1.3001,.2469,0;-.9884,5.2696,0;7.348,-.0707,0;5.427,-2.3817,0;1.3001,.2469,0;1.4516,4.3706,0;-1.3012,1.7514,0;-1.5096,3.8582,0;1.9474,3.0208,0;2.5518,3.2405,0;3.8354,3.8316,0;

Duplicates CHEMBL5189646

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189646.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189646.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189646.sdf

Formula	C₂₁H₁₅ClN₂O₃S
MW	410.87
InChIKey	ROAHVXYYLCNTEY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.33
logP	4.8824
PSA	97.61
MR	107.117
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.45439
PM7_Total_Energy_ev	-4482.20375
PM7_Electronic_Energy_ev	-37383.39825
PM7_Dipole_Debye	10.20474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.155
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	357.43
PM7_COSMO_Volue_cubic_ang	456.83
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.155
PM7_Energy_Gap_ev	7.458
PM7_Global_Hardness_ev	3.729
PM7_Global_Softness_ev	0.2681684097613301
PM7_Chemical_Potential_ev	-4.426
PM7_Electronigativity_ev	4.426
PM7_Back_Donation_Energy_ev	-0.93225
PM7_Electrophilicity_ev	2.626639313488871
OPENEYE_Name	5-(2-chlorophenyl)sulfanyl-4-hydroxy-2,2-bis(2-pyridyl)-3~{H}-pyran-6-one
SMILES	c1ccc(c(c1)SC2=C(CC(OC2=O)(c3ccccn3)c4ccccn4)O)Cl
Canonical_SMILES	OC1=C(Sc2ccccc2Cl)C(=O)OC(C1)(c1ccccn1)c1ccccn1
InChI	1/C21H15ClN2O3S/c22-14-7-1-2-8-16(14)28-19-15(25)13-21(27-20(19)26,17-9-3-5-11-23-17)18-10-4-6-12-24-18/h1-12,25H,13H2
InChI_3D	1S/C21H15ClN2O3S/c22-14-7-1-2-8-16(14)28-19-15(25)13-21(27-20(19)26,17-9-3-5-11-23-17)18-10-4-6-12-24-18/h1-12,25H,13H2
AuxInfo	1/0/N:2,1,3,4,5,6,8,7,9,10,11,12,20,14,18,13,15,16,17,19,21,28,22,23,26,24,25,27/E:(3,4)(5,6)(9,10)(11,12)(17,18)(23,24)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHH/rB:d1;;;d3;d4;s1;s2;s3;s4;s5;s6;d7;d8s13;d9;d10;;d17;s17;s18;s15s16s20;d11s15;d12s16;d19;s19s21;s18;s13s17;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s26;/rC:7.3725,-1.3939,0;6.736,-2.1653,0;;.3169,5.0518,0;-.8675,.4975,0;-.6691,4.8849,0;7.0281,-.455,0;5.7452,-1.996,0;.8675,.4975,0;.9589,4.285,0;-.8675,1.5027,0;-1.0166,3.9416,0;6.0372,-.2858,0;5.3907,-1.0555,0;.8675,1.5027,0;.6114,3.3418,0;3.7106,1.6569,0;3.3649,2.5953,0;3.0652,.8862,0;2.3804,2.7708,0;1.735,2.0001,0;0,2.0104,0;-.3781,3.1653,0;3.4109,-.0521,0;2.0741,1.0539,0;4.0069,3.3619,0;5.4347,1.3572,0;4.405,-.8871,0;7.8653,-1.4781,0;6.9102,-2.6339,0;0,-.5,0;.4898,5.5209,0;-1.3001,.2469,0;-.9884,5.2696,0;7.348,-.0707,0;5.427,-2.3817,0;1.3001,.2469,0;1.4516,4.3706,0;-1.3012,1.7514,0;-1.5096,3.8582,0;1.9474,3.0208,0;2.5518,3.2405,0;3.8354,3.8316,0;
Duplicates	CHEMBL5189646
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189646.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189646.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189646.sdf