CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188506 (2530492)

Formula C₁₂H₁₃NO₂S₂

MW 267.36

InChIKey JTKPXHLNMTUEAM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.67

logP 1.83518

PSA 114.85

MR 69.9066

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.46411

PM7_Total_Energy_ev -2779.28984

PM7_Electronic_Energy_ev -17195.11812

PM7_Dipole_Debye 0.56983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.051

PM7_LUMO_Energy_ev -1.415

PM7_COSMO_Area_square_ang 278.75

PM7_COSMO_Volue_cubic_ang 310.91

PM7_Electron_Affinity_ev 1.415

PM7_Ionization_Energy_ev 9.051

PM7_Energy_Gap_ev 7.636

PM7_Global_Hardness_ev 3.818

PM7_Global_Softness_ev 0.26191723415400736

PM7_Chemical_Potential_ev -5.233

PM7_Electronigativity_ev 5.233

PM7_Back_Donation_Energy_ev -0.9545

PM7_Electrophilicity_ev 3.586208617077004

OPENEYE_Name 4-[(2~{S},4~{R},5~{S})-4,5-dihydroxytetrahydrothiopyran-2-yl]sulfanylbenzonitrile

SMILES C(#N)c1ccc(cc1)SC2CC(C(CS2)O)O

Canonical_SMILES O[C@@H]1C[C@@H](SC[C@H]1O)Sc1ccc(cc1)C#N

InChI 1/C12H13NO2S2/c13-6-8-1-3-9(4-2-8)17-12-5-10(14)11(15)7-16-12/h1-4,10-12,14-15H,5,7H2

InChI_3D 1S/C12H13NO2S2/c13-6-8-1-3-9(4-2-8)17-12-5-10(14)11(15)7-16-12/h1-4,10-12,14-15H,5,7H2/t10-,11-,12+/m1/s1

AuxInfo 1/0/N:2,3,4,5,8,1,9,6,7,10,11,12,13,14,15,16,17/E:(1,2)(3,4)/rA:30cCCCCCCCCCCCCNOOSSHHHHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;;s8;s9s10;s8;t1;s10;s11;s9s12;s7s12;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s12;s14;s15;/rC:-5.1742,4.2625,0;-3.5459,3.6762,0;-4.8728,2.5583,0;-2.8983,2.9074,0;-4.2252,1.7896,0;-4.5299,3.4977,0;-3.2346,1.9602,0;-.8675,.4975,0;.8675,1.5027,0;;.8675,.4975,0;-.8675,1.5027,0;-5.8185,5.0273,0;1.1236,-1.3417,0;2.5912,.7997,0;0,2.0104,0;-2.5903,1.1954,0;-3.3765,4.1466,0;-5.3652,2.4712,0;-2.4063,2.9967,0;-4.3966,1.3199,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;-1.0404,1.9719,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates CHEMBL5188506

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188506.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188506.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188506.sdf

Formula	C₁₂H₁₃NO₂S₂
MW	267.36
InChIKey	JTKPXHLNMTUEAM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.67
logP	1.83518
PSA	114.85
MR	69.9066
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.46411
PM7_Total_Energy_ev	-2779.28984
PM7_Electronic_Energy_ev	-17195.11812
PM7_Dipole_Debye	0.56983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.051
PM7_LUMO_Energy_ev	-1.415
PM7_COSMO_Area_square_ang	278.75
PM7_COSMO_Volue_cubic_ang	310.91
PM7_Electron_Affinity_ev	1.415
PM7_Ionization_Energy_ev	9.051
PM7_Energy_Gap_ev	7.636
PM7_Global_Hardness_ev	3.818
PM7_Global_Softness_ev	0.26191723415400736
PM7_Chemical_Potential_ev	-5.233
PM7_Electronigativity_ev	5.233
PM7_Back_Donation_Energy_ev	-0.9545
PM7_Electrophilicity_ev	3.586208617077004
OPENEYE_Name	4-[(2~{S},4~{R},5~{S})-4,5-dihydroxytetrahydrothiopyran-2-yl]sulfanylbenzonitrile
SMILES	C(#N)c1ccc(cc1)SC2CC(C(CS2)O)O
Canonical_SMILES	O[C@@H]1C[C@@H](SC[C@H]1O)Sc1ccc(cc1)C#N
InChI	1/C12H13NO2S2/c13-6-8-1-3-9(4-2-8)17-12-5-10(14)11(15)7-16-12/h1-4,10-12,14-15H,5,7H2
InChI_3D	1S/C12H13NO2S2/c13-6-8-1-3-9(4-2-8)17-12-5-10(14)11(15)7-16-12/h1-4,10-12,14-15H,5,7H2/t10-,11-,12+/m1/s1
AuxInfo	1/0/N:2,3,4,5,8,1,9,6,7,10,11,12,13,14,15,16,17/E:(1,2)(3,4)/rA:30cCCCCCCCCCCCCNOOSSHHHHHHHHHHHHH/rB:;;d2;s3;s1s2d3;s4d5;;;s8;s9s10;s8;t1;s10;s11;s9s12;s7s12;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s12;s14;s15;/rC:-5.1742,4.2625,0;-3.5459,3.6762,0;-4.8728,2.5583,0;-2.8983,2.9074,0;-4.2252,1.7896,0;-4.5299,3.4977,0;-3.2346,1.9602,0;-.8675,.4975,0;.8675,1.5027,0;;.8675,.4975,0;-.8675,1.5027,0;-5.8185,5.0273,0;1.1236,-1.3417,0;2.5912,.7997,0;0,2.0104,0;-2.5903,1.1954,0;-3.3765,4.1466,0;-5.3652,2.4712,0;-2.4063,2.9967,0;-4.3966,1.3199,0;-1.0376,.0273,0;-1.36,.5838,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;1.0376,.0273,0;-1.0404,1.9719,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	CHEMBL5188506
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188506.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188506.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188506.sdf