CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183839 (98605)

Formula C₂₁H₁₄Br₄O₅S

MW 698.01

InChIKey FRPHFZCDPYBUAU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.94

logP 7.8562

PSA 92.21

MR 132.301

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.57143

PM7_Total_Energy_ev -5309.90772

PM7_Electronic_Energy_ev -46698.78892

PM7_Dipole_Debye 5.60541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.585

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 423.71

PM7_COSMO_Volue_cubic_ang 539.06

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 9.585

PM7_Energy_Gap_ev 8.499

PM7_Global_Hardness_ev 4.2495

PM7_Global_Softness_ev 0.23532180256500765

PM7_Chemical_Potential_ev -5.3355

PM7_Electronigativity_ev 5.3355

PM7_Back_Donation_Energy_ev -1.062375

PM7_Electrophilicity_ev 3.34951879632898

OPENEYE_Name 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methyl-phenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-3-methyl-phenol

SMILES c1ccc2c(c1)C(OS2(=O)=O)(c3cc(c(c(c3C)Br)O)Br)c4cc(c(c(c4C)Br)O)Br

Canonical_SMILES Brc1cc(c(c(c1O)Br)C)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1C)Br)O

InChI 1/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3

InChI_3D 1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3

AuxInfo 1/0/N:20,21,1,2,3,4,5,6,10,11,7,8,9,15,16,14,17,18,12,13,19,28,29,30,31,25,26,22,23,24,27/E:(1,2)(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(26,27)(28,29)/CRV:31.6/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOOSBrBrBrBrHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d6;s8;s9;;;d4s7;s5d12;s6d13;d10s12;d11s13;s7s8s9;s10;s11;;;s19;s12;s13;s14d22d23s24;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s20;s20;s20;s21;s21;s21;s25;s26;/rC:;.0051,1.0055,0;.8635,-.5043,0;.8736,1.5067,0;3.5522,-1.8379,0;.9772,-2.0254,0;1.7359,-.0135,0;3.5574,-.8379,0;1.9723,-1.926,0;4.432,-.3423,0;2.5565,-2.744,0;5.2872,-1.8519,0;1.1446,-3.7524,0;1.7426,.9968,0;4.4127,-2.3474,0;.5604,-2.9344,0;5.3013,-.8468,0;2.1457,-3.6614,0;2.6947,-.3321,0;4.4371,.6576,0;3.5516,-2.6446,0;2.3048,2.2188,0;3.5748,1.7969,0;3.294,.4813,0;6.1477,-2.3614,0;.7278,-4.6614,0;2.7055,1.3026,0;4.4031,-3.3474,0;-.4351,-3.0294,0;6.1714,-.3539,0;2.7269,-4.4751,0;-.4343,-.2478,0;-.4273,1.2566,0;.8595,-1.0043,0;.8754,2.0067,0;3.1171,-2.0844,0;.6866,-1.6185,0;3.9371,.6602,0;4.9371,.6551,0;4.4397,1.1576,0;3.5019,-2.1471,0;3.6013,-3.1421,0;4.0491,-2.5949,0;6.5834,-2.1162,0;1.0172,-5.0691,0;

Duplicates ChEBI183839

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183839.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183839.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183839.sdf

Formula	C₂₁H₁₄Br₄O₅S
MW	698.01
InChIKey	FRPHFZCDPYBUAU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.94
logP	7.8562
PSA	92.21
MR	132.301
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.57143
PM7_Total_Energy_ev	-5309.90772
PM7_Electronic_Energy_ev	-46698.78892
PM7_Dipole_Debye	5.60541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.585
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	423.71
PM7_COSMO_Volue_cubic_ang	539.06
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	9.585
PM7_Energy_Gap_ev	8.499
PM7_Global_Hardness_ev	4.2495
PM7_Global_Softness_ev	0.23532180256500765
PM7_Chemical_Potential_ev	-5.3355
PM7_Electronigativity_ev	5.3355
PM7_Back_Donation_Energy_ev	-1.062375
PM7_Electrophilicity_ev	3.34951879632898
OPENEYE_Name	2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methyl-phenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-3-methyl-phenol
SMILES	c1ccc2c(c1)C(OS2(=O)=O)(c3cc(c(c(c3C)Br)O)Br)c4cc(c(c(c4C)Br)O)Br
Canonical_SMILES	Brc1cc(c(c(c1O)Br)C)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1C)Br)O
InChI	1/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3
InChI_3D	1S/C21H14Br4O5S/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)31(28,29)30-21/h3-8,26-27H,1-2H3
AuxInfo	1/0/N:20,21,1,2,3,4,5,6,10,11,7,8,9,15,16,14,17,18,12,13,19,28,29,30,31,25,26,22,23,24,27/E:(1,2)(7,8)(9,10)(12,13)(14,15)(17,18)(19,20)(22,23)(24,25)(26,27)(28,29)/CRV:31.6/rA:45nCCCCCCCCCCCCCCCCCCCCCOOOOOSBrBrBrBrHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5;d6;s8;s9;;;d4s7;s5d12;s6d13;d10s12;d11s13;s7s8s9;s10;s11;;;s19;s12;s13;s14d22d23s24;s15;s16;s17;s18;s1;s2;s3;s4;s5;s6;s20;s20;s20;s21;s21;s21;s25;s26;/rC:;.0051,1.0055,0;.8635,-.5043,0;.8736,1.5067,0;3.5522,-1.8379,0;.9772,-2.0254,0;1.7359,-.0135,0;3.5574,-.8379,0;1.9723,-1.926,0;4.432,-.3423,0;2.5565,-2.744,0;5.2872,-1.8519,0;1.1446,-3.7524,0;1.7426,.9968,0;4.4127,-2.3474,0;.5604,-2.9344,0;5.3013,-.8468,0;2.1457,-3.6614,0;2.6947,-.3321,0;4.4371,.6576,0;3.5516,-2.6446,0;2.3048,2.2188,0;3.5748,1.7969,0;3.294,.4813,0;6.1477,-2.3614,0;.7278,-4.6614,0;2.7055,1.3026,0;4.4031,-3.3474,0;-.4351,-3.0294,0;6.1714,-.3539,0;2.7269,-4.4751,0;-.4343,-.2478,0;-.4273,1.2566,0;.8595,-1.0043,0;.8754,2.0067,0;3.1171,-2.0844,0;.6866,-1.6185,0;3.9371,.6602,0;4.9371,.6551,0;4.4397,1.1576,0;3.5019,-2.1471,0;3.6013,-3.1421,0;4.0491,-2.5949,0;6.5834,-2.1162,0;1.0172,-5.0691,0;
Duplicates	ChEBI183839
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183839.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183839.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183839.sdf