CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184939_s0 (99630)

Formula C₁₂H₉ClOS₂

MW 268.78

InChIKey GFYWABYZRGXGNU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.72

logP 3.4278

PSA 76.71

MR 71.1388

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 55.167

PM7_Total_Energy_ev -2509.22023

PM7_Electronic_Energy_ev -13880.60208

PM7_Dipole_Debye 3.68714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.888

PM7_LUMO_Energy_ev -1.352

PM7_COSMO_Area_square_ang 279.59

PM7_COSMO_Volue_cubic_ang 294.91

PM7_Electron_Affinity_ev 1.352

PM7_Ionization_Energy_ev 8.888

PM7_Energy_Gap_ev 7.536

PM7_Global_Hardness_ev 3.768

PM7_Global_Softness_ev 0.2653927813163482

PM7_Chemical_Potential_ev -5.12

PM7_Electronigativity_ev 5.12

PM7_Back_Donation_Energy_ev -0.942

PM7_Electrophilicity_ev 3.478556263269639

OPENEYE_Name (2~{S})-1-chloro-4-[5-(2-thienyl)-2-thienyl]but-3-yn-2-ol

SMILES C(#CC(CCl)O)c1ccc(s1)c2cccs2

Canonical_SMILES ClC[C@H](C#Cc1ccc(s1)c1cccs1)O

InChI 1/C12H9ClOS2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,14H,8H2

InChI_3D 1S/C12H9ClOS2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,14H,8H2/t9-/m0/s1

AuxInfo 1/0/N:3,5,2,1,4,6,7,11,12,8,9,10,16,13,14,15/rA:25cCCCCCCCCCCCCOSSClHHHHHHHHH/rB:t1;;;s3;s4;d3;s1d4;d5;d6s9;;s2s11;s12;s7s9;s8s10;s11;s3;s4;s5;s6;s7;s11;s11;s12;s13;/rC:4.8358,.9509,0;5.787,.6422,0;;3.5781,2.2113,0;1.0015,0,0;2.5766,2.2113,0;-.3065,.9518,0;3.8846,1.2595,0;1.3133,.9518,0;2.2648,1.2595,0;7.6893,.025,0;6.7381,.3336,0;7.0468,1.2848,0;.5008,1.5426,0;3.0773,.6687,0;8.6405,-.2836,0;-.2944,-.4041,0;3.8725,2.6154,0;1.2949,-.4049,0;2.2832,2.6161,0;-.7821,1.1061,0;7.535,-.4506,0;7.8436,.5006,0;6.5838,-.142,0;6.712,1.6562,0;

Duplicates ChEBI184939_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184939_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184939_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184939_s0.sdf

Formula	C₁₂H₉ClOS₂
MW	268.78
InChIKey	GFYWABYZRGXGNU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.72
logP	3.4278
PSA	76.71
MR	71.1388
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	55.167
PM7_Total_Energy_ev	-2509.22023
PM7_Electronic_Energy_ev	-13880.60208
PM7_Dipole_Debye	3.68714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.888
PM7_LUMO_Energy_ev	-1.352
PM7_COSMO_Area_square_ang	279.59
PM7_COSMO_Volue_cubic_ang	294.91
PM7_Electron_Affinity_ev	1.352
PM7_Ionization_Energy_ev	8.888
PM7_Energy_Gap_ev	7.536
PM7_Global_Hardness_ev	3.768
PM7_Global_Softness_ev	0.2653927813163482
PM7_Chemical_Potential_ev	-5.12
PM7_Electronigativity_ev	5.12
PM7_Back_Donation_Energy_ev	-0.942
PM7_Electrophilicity_ev	3.478556263269639
OPENEYE_Name	(2~{S})-1-chloro-4-[5-(2-thienyl)-2-thienyl]but-3-yn-2-ol
SMILES	C(#CC(CCl)O)c1ccc(s1)c2cccs2
Canonical_SMILES	ClC[C@H](C#Cc1ccc(s1)c1cccs1)O
InChI	1/C12H9ClOS2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,14H,8H2
InChI_3D	1S/C12H9ClOS2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,14H,8H2/t9-/m0/s1
AuxInfo	1/0/N:3,5,2,1,4,6,7,11,12,8,9,10,16,13,14,15/rA:25cCCCCCCCCCCCCOSSClHHHHHHHHH/rB:t1;;;s3;s4;d3;s1d4;d5;d6s9;;s2s11;s12;s7s9;s8s10;s11;s3;s4;s5;s6;s7;s11;s11;s12;s13;/rC:4.8358,.9509,0;5.787,.6422,0;;3.5781,2.2113,0;1.0015,0,0;2.5766,2.2113,0;-.3065,.9518,0;3.8846,1.2595,0;1.3133,.9518,0;2.2648,1.2595,0;7.6893,.025,0;6.7381,.3336,0;7.0468,1.2848,0;.5008,1.5426,0;3.0773,.6687,0;8.6405,-.2836,0;-.2944,-.4041,0;3.8725,2.6154,0;1.2949,-.4049,0;2.2832,2.6161,0;-.7821,1.1061,0;7.535,-.4506,0;7.8436,.5006,0;6.5838,-.142,0;6.712,1.6562,0;
Duplicates	ChEBI184939_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184939_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184939_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184939_s0.sdf