CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184314_s0 (99052)

Formula C₄H₇BrO₂S

MW 199.06

InChIKey IPOKQKBJDASROB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.18

logP 1.6492

PSA 42.52

MR 36.062

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.71777

PM7_Total_Energy_ev -1575.81471

PM7_Electronic_Energy_ev -6859.856

PM7_Dipole_Debye 4.77298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.503

PM7_LUMO_Energy_ev 0.021

PM7_COSMO_Area_square_ang 156.7

PM7_COSMO_Volue_cubic_ang 161.53

PM7_Electron_Affinity_ev -0.021

PM7_Ionization_Energy_ev 10.503

PM7_Energy_Gap_ev 10.524

PM7_Global_Hardness_ev 5.262

PM7_Global_Softness_ev 0.19004180919802358

PM7_Chemical_Potential_ev -5.241

PM7_Electronigativity_ev 5.241

PM7_Back_Donation_Energy_ev -1.3155

PM7_Electrophilicity_ev 2.610041904218928

OPENEYE_Name (3~{R})-3-bromothiolane 1,1-dioxide

SMILES C1CS(=O)(=O)CC1Br

Canonical_SMILES Br[C@@H]1CCS(=O)(=O)C1

InChI 1/C4H7BrO2S/c5-4-1-2-8(6,7)3-4/h4H,1-3H2

InChI_3D 1S/C4H7BrO2S/c5-4-1-2-8(6,7)3-4/h4H,1-3H2/t4-/m1/s1

AuxInfo 1/0/N:1,2,3,4,8,5,6,7/E:(6,7)/CRV:8.6/rA:15cCCCCOOSBrHHHHHHH/rB:s1;;s1s3;;;s2s3d5d6;s4;s1;s1;s2;s2;s3;s3;s4;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-.1699,2.2843,0;1.1693,2.2863,0;.5008,1.5426,0;1.9793,-.2095,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;

Duplicates ChEBI184314_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184314_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184314_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184314_s0.sdf

Formula	C₄H₇BrO₂S
MW	199.06
InChIKey	IPOKQKBJDASROB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.18
logP	1.6492
PSA	42.52
MR	36.062
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.71777
PM7_Total_Energy_ev	-1575.81471
PM7_Electronic_Energy_ev	-6859.856
PM7_Dipole_Debye	4.77298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.503
PM7_LUMO_Energy_ev	0.021
PM7_COSMO_Area_square_ang	156.7
PM7_COSMO_Volue_cubic_ang	161.53
PM7_Electron_Affinity_ev	-0.021
PM7_Ionization_Energy_ev	10.503
PM7_Energy_Gap_ev	10.524
PM7_Global_Hardness_ev	5.262
PM7_Global_Softness_ev	0.19004180919802358
PM7_Chemical_Potential_ev	-5.241
PM7_Electronigativity_ev	5.241
PM7_Back_Donation_Energy_ev	-1.3155
PM7_Electrophilicity_ev	2.610041904218928
OPENEYE_Name	(3~{R})-3-bromothiolane 1,1-dioxide
SMILES	C1CS(=O)(=O)CC1Br
Canonical_SMILES	Br[C@@H]1CCS(=O)(=O)C1
InChI	1/C4H7BrO2S/c5-4-1-2-8(6,7)3-4/h4H,1-3H2
InChI_3D	1S/C4H7BrO2S/c5-4-1-2-8(6,7)3-4/h4H,1-3H2/t4-/m1/s1
AuxInfo	1/0/N:1,2,3,4,8,5,6,7/E:(6,7)/CRV:8.6/rA:15cCCCCOOSBrHHHHHHH/rB:s1;;s1s3;;;s2s3d5d6;s4;s1;s1;s2;s2;s3;s3;s4;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-.1699,2.2843,0;1.1693,2.2863,0;.5008,1.5426,0;1.9793,-.2095,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;
Duplicates	ChEBI184314_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184314_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184314_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184314_s0.sdf