CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4791_s0 (1965)

Formula C₉H₆Cl₆O₃S

MW 406.92

InChIKey RDYMFSUJUZBWLH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 4.5555

PSA 54.74

MR 77.8985

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.77458

PM7_Total_Energy_ev -3848.80884

PM7_Electronic_Energy_ev -25574.01644

PM7_Dipole_Debye 4.20912

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.464

PM7_LUMO_Energy_ev -1.457

PM7_COSMO_Area_square_ang 276.86

PM7_COSMO_Volue_cubic_ang 350.85

PM7_Electron_Affinity_ev 1.457

PM7_Ionization_Energy_ev 9.464

PM7_Energy_Gap_ev 8.007

PM7_Global_Hardness_ev 4.0035

PM7_Global_Softness_ev 0.24978144123891594

PM7_Chemical_Potential_ev -5.4605

PM7_Electronigativity_ev 5.4605

PM7_Back_Donation_Energy_ev -1.000875

PM7_Electrophilicity_ev 3.723874141376296

OPENEYE_Name (1~{S},2~{R},8~{S},9~{R})-1,9,10,11,12,12-hexachloro-4,6-dioxa-5$l^{4}-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene 5-oxide

SMILES C1(=C(C2(C3COS(=O)OCC3C1(C2(Cl)Cl)Cl)Cl)Cl)Cl

Canonical_SMILES O=[S@@]1OC[C@@H]2[C@H](CO1)[C@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl

InChI 1/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2

InChI_3D 1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8+,19-

AuxInfo 1/0/N:3,4,5,6,1,2,7,8,9,14,15,16,17,18,19,10,11,12,13/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)/rA:25cCCCCCCCCCOOOSClClClClClClHHHHHH/rB:d1;;;s3;s4s5;s1s5;s2s6;s7s8;;s3;s4;d10s11s12;s1;s2;s7;s8;s9;s9;s3;s3;s4;s4;s5;s6;/rC:4.0359,-.5002,0;4.0416,.5371,0;1.4632,-1.1539,0;1.455,1.1761,0;2.2726,-.5013,0;2.2708,.5313,0;3.1711,-1.0023,0;3.1562,1.0495,0;3.5908,.0081,0;-1,-.005,0;.4513,-.9326,0;.4431,.9394,0;;4.9012,-1.0015,0;4.9093,1.0343,0;3.1798,-2.0023,0;3.1538,2.0495,0;4.3833,.618,0;4.3843,-.6005,0;1.8562,-1.4631,0;1.2498,-1.6061,0;1.2358,1.6255,0;1.8444,1.4897,0;1.8213,-.286,0;2.7048,.283,0;

Duplicates ChEBI4791_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4791_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4791_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4791_s0.sdf

Formula	C₉H₆Cl₆O₃S
MW	406.92
InChIKey	RDYMFSUJUZBWLH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	4.5555
PSA	54.74
MR	77.8985
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.77458
PM7_Total_Energy_ev	-3848.80884
PM7_Electronic_Energy_ev	-25574.01644
PM7_Dipole_Debye	4.20912
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.464
PM7_LUMO_Energy_ev	-1.457
PM7_COSMO_Area_square_ang	276.86
PM7_COSMO_Volue_cubic_ang	350.85
PM7_Electron_Affinity_ev	1.457
PM7_Ionization_Energy_ev	9.464
PM7_Energy_Gap_ev	8.007
PM7_Global_Hardness_ev	4.0035
PM7_Global_Softness_ev	0.24978144123891594
PM7_Chemical_Potential_ev	-5.4605
PM7_Electronigativity_ev	5.4605
PM7_Back_Donation_Energy_ev	-1.000875
PM7_Electrophilicity_ev	3.723874141376296
OPENEYE_Name	(1~{S},2~{R},8~{S},9~{R})-1,9,10,11,12,12-hexachloro-4,6-dioxa-5$l^{4}-thiatricyclo[7.2.1.0^{2,8}]dodec-10-ene 5-oxide
SMILES	C1(=C(C2(C3COS(=O)OCC3C1(C2(Cl)Cl)Cl)Cl)Cl)Cl
Canonical_SMILES	O=[S@@]1OC[C@@H]2[C@H](CO1)[C@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl
InChI	1/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2
InChI_3D	1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2/t3-,4+,7-,8+,19-
AuxInfo	1/0/N:3,4,5,6,1,2,7,8,9,14,15,16,17,18,19,10,11,12,13/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)/rA:25cCCCCCCCCCOOOSClClClClClClHHHHHH/rB:d1;;;s3;s4s5;s1s5;s2s6;s7s8;;s3;s4;d10s11s12;s1;s2;s7;s8;s9;s9;s3;s3;s4;s4;s5;s6;/rC:4.0359,-.5002,0;4.0416,.5371,0;1.4632,-1.1539,0;1.455,1.1761,0;2.2726,-.5013,0;2.2708,.5313,0;3.1711,-1.0023,0;3.1562,1.0495,0;3.5908,.0081,0;-1,-.005,0;.4513,-.9326,0;.4431,.9394,0;;4.9012,-1.0015,0;4.9093,1.0343,0;3.1798,-2.0023,0;3.1538,2.0495,0;4.3833,.618,0;4.3843,-.6005,0;1.8562,-1.4631,0;1.2498,-1.6061,0;1.2358,1.6255,0;1.8444,1.4897,0;1.8213,-.286,0;2.7048,.283,0;
Duplicates	ChEBI4791_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4791_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4791_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4791_s0.sdf