CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189530_s0 (103740)

Formula C₁₉H₁₆Br₂O₄S₂

MW 532.26

InChIKey RNRIQUGCLTZZJL-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 4.47

logP 5.3846

PSA 125.2

MR 116.307

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.69783

PM7_Total_Energy_ev -4528.57156

PM7_Electronic_Energy_ev -34569.21197

PM7_Dipole_Debye 4.92585

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.778

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 417.45

PM7_COSMO_Volue_cubic_ang 500.24

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 8.778

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 3.0273325131023903

OPENEYE_Name (3~{Z},5~{R})-5-(4-bromophenyl)sulfanyl-3-[(4-bromophenyl)sulfanylmethylene]-6-hydroxy-4-oxo-hexanoic acid

SMILES c1cc(ccc1SC=C(C(=O)C(CO)Sc2ccc(cc2)Br)CC(=O)O)Br

Canonical_SMILES OC[C@H](C(=O)/C(=CSc1ccc(cc1)Br)/CC(=O)O)Sc1ccc(cc1)Br

InChI 1/C19H16Br2O4S2/c20-13-1-5-15(6-2-13)26-11-12(9-18(23)24)19(25)17(10-22)27-16-7-3-14(21)4-8-16/h1-8,11,17,22H,9-10H2,(H,23,24)/f/h23H

InChI_3D 1S/C19H16Br2O4S2/c20-13-1-5-15(6-2-13)26-11-12(9-18(23)24)19(25)17(10-22)27-16-7-3-14(21)4-8-16/h1-8,11,17,22H,9-10H2,(H,23,24)/b12-11-/t17-/m1/s1

AuxInfo 1/1/N:5,6,7,8,1,2,3,4,17,18,13,14,11,12,9,10,19,16,15,26,27,23,21,22,20,24,25/E:(1,2)(3,4)(5,6)(7,8)(23,24)/F:5,6,7,8,1,2,3,4,17,18,13,14,11,12,9,10,19,16,15,26,27,23,22,21,20,24,25/E:(1,2)(3,4)(5,6)(7,8)/rA:43cCCCCCCCCCCCCCCCCCCCOOOOSSBrBrHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;w13;s14;;s14s16;;s15s18;d15;d16;s16;s18;s9s13;s10s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s18;s19;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;4.3316,-.5025,0;2.5966,-.5025,0;-.8675,1.5027,0;.8675,1.5027,0;4.3316,.5027,0;2.5966,.5027,0;;3.4641,-1,0;0,2.0104,0;3.4641,1.0104,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;-.866,-3.5,0;0,-3,0;3.0981,-3.366,0;2.5981,-2.5,0;1.7321,-4,0;-1.7321,-3,0;-.866,-4.5,0;3.5981,-4.2321,0;0,-1,0;3.4641,-2,0;0,3.0104,0;3.4641,2.0104,0;-1.3001,.2469,0;1.3001,.2469,0;4.7643,-.7531,0;2.164,-.7531,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7653,.7514,0;2.1629,.7514,0;1.299,-1.25,0;.25,-3.433,0;-.25,-2.567,0;3.5311,-3.116,0;2.6651,-3.616,0;2.3481,-2.067,0;-1.299,-4.75,0;4.0981,-4.2321,0;

Duplicates ChEBI189530_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189530_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189530_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189530_s0.sdf

Formula	C₁₉H₁₆Br₂O₄S₂
MW	532.26
InChIKey	RNRIQUGCLTZZJL-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	4.47
logP	5.3846
PSA	125.2
MR	116.307
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.69783
PM7_Total_Energy_ev	-4528.57156
PM7_Electronic_Energy_ev	-34569.21197
PM7_Dipole_Debye	4.92585
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.778
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	417.45
PM7_COSMO_Volue_cubic_ang	500.24
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	8.778
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	3.0273325131023903
OPENEYE_Name	(3~{Z},5~{R})-5-(4-bromophenyl)sulfanyl-3-[(4-bromophenyl)sulfanylmethylene]-6-hydroxy-4-oxo-hexanoic acid
SMILES	c1cc(ccc1SC=C(C(=O)C(CO)Sc2ccc(cc2)Br)CC(=O)O)Br
Canonical_SMILES	OC[C@H](C(=O)/C(=CSc1ccc(cc1)Br)/CC(=O)O)Sc1ccc(cc1)Br
InChI	1/C19H16Br2O4S2/c20-13-1-5-15(6-2-13)26-11-12(9-18(23)24)19(25)17(10-22)27-16-7-3-14(21)4-8-16/h1-8,11,17,22H,9-10H2,(H,23,24)/f/h23H
InChI_3D	1S/C19H16Br2O4S2/c20-13-1-5-15(6-2-13)26-11-12(9-18(23)24)19(25)17(10-22)27-16-7-3-14(21)4-8-16/h1-8,11,17,22H,9-10H2,(H,23,24)/b12-11-/t17-/m1/s1
AuxInfo	1/1/N:5,6,7,8,1,2,3,4,17,18,13,14,11,12,9,10,19,16,15,26,27,23,21,22,20,24,25/E:(1,2)(3,4)(5,6)(7,8)(23,24)/F:5,6,7,8,1,2,3,4,17,18,13,14,11,12,9,10,19,16,15,26,27,23,22,21,20,24,25/E:(1,2)(3,4)(5,6)(7,8)/rA:43cCCCCCCCCCCCCCCCCCCCOOOOSSBrBrHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;w13;s14;;s14s16;;s15s18;d15;d16;s16;s18;s9s13;s10s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s18;s19;s22;s23;/rC:-.8675,.4975,0;.8675,.4975,0;4.3316,-.5025,0;2.5966,-.5025,0;-.8675,1.5027,0;.8675,1.5027,0;4.3316,.5027,0;2.5966,.5027,0;;3.4641,-1,0;0,2.0104,0;3.4641,1.0104,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;-.866,-3.5,0;0,-3,0;3.0981,-3.366,0;2.5981,-2.5,0;1.7321,-4,0;-1.7321,-3,0;-.866,-4.5,0;3.5981,-4.2321,0;0,-1,0;3.4641,-2,0;0,3.0104,0;3.4641,2.0104,0;-1.3001,.2469,0;1.3001,.2469,0;4.7643,-.7531,0;2.164,-.7531,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.7653,.7514,0;2.1629,.7514,0;1.299,-1.25,0;.25,-3.433,0;-.25,-2.567,0;3.5311,-3.116,0;2.6651,-3.616,0;2.3481,-2.067,0;-1.299,-4.75,0;4.0981,-4.2321,0;
Duplicates	ChEBI189530_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189530_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189530_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189530_s0.sdf