CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189706 (103863)

Formula C₁₇H₂₃Cl₆N₃O₂S

MW 546.17

InChIKey BFVRAKVNXYQMID-LNNLXFCONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 5.27

logP 6.331

PSA 90.54

MR 124.521

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.96962

PM7_Total_Energy_ev -5326.94838

PM7_Electronic_Energy_ev -46825.78305

PM7_Dipole_Debye 8.51866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.795

PM7_LUMO_Energy_ev -1.239

PM7_COSMO_Area_square_ang 445.91

PM7_COSMO_Volue_cubic_ang 584.99

PM7_Electron_Affinity_ev 1.239

PM7_Ionization_Energy_ev 9.795

PM7_Energy_Gap_ev 8.556

PM7_Global_Hardness_ev 4.278

PM7_Global_Softness_ev 0.2337540906965872

PM7_Chemical_Potential_ev -5.517

PM7_Electronigativity_ev 5.517

PM7_Back_Donation_Energy_ev -1.0695

PM7_Electrophilicity_ev 3.557420406732118

OPENEYE_Name (2~{S},4~{S})-5,5,5-trichloro-4-methyl-2-[methyl-[(3~{S})-4,4,4-trichloro-3-methyl-butanoyl]amino]-~{N}-[(1~{S})-1-thiazol-2-ylethyl]pentanamide

SMILES c1csc(n1)C(C)NC(=O)C(CC(C)C(Cl)(Cl)Cl)N(C(=O)CC(C)C(Cl)(Cl)Cl)C

Canonical_SMILES O=C([C@@H](N(C(=O)C[C@@H](C(Cl)(Cl)Cl)C)C)C[C@@H](C(Cl)(Cl)Cl)C)N[C@H](c1nccs1)C

InChI 1/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)/f/h25H

InChI_3D 1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)/t9-,10-,11-,12-/m0/s1

AuxInfo 1/1/N:8,7,6,9,1,2,11,10,15,14,12,13,4,5,3,17,16,27,28,29,24,25,26,18,19,20,21,22,23/E:(18,19,20)(21,22,23)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCNNNOOSClClClClClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s4;;s3s6;s5s11;s7s10;s8s11;s14;s15;s1d3;s5s12;s4s9s13;d4;d5;s2s3;s16;s16;s16;s17;s17;s17;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;/rC:;-.3065,.9519,0;1.3131,.9519,0;4.0129,3.5425,0;2.6269,2.9534,0;3.216,1.5674,0;6.2236,3.2065,0;.7522,5.5,0;3.4799,5.1905,0;4.9644,3.8502,0;2.0114,4.8563,0;2.2646,1.2597,0;2.3192,3.9048,0;5.9158,4.158,0;1.7037,5.8078,0;6.8673,4.4657,0;1.3959,6.7592,0;1.0014,0,0;1.9568,2.2111,0;3.2706,4.2126,0;3.8037,2.5646,0;3.6048,2.7442,0;.5007,1.5426,0;6.5595,5.4172,0;7.175,3.5143,0;7.8188,4.7735,0;2.3474,7.067,0;.4444,6.4515,0;1.0882,7.7107,0;-.2944,-.4041,0;-.7821,1.1062,0;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;6.6993,3.3604,0;5.7478,3.0526,0;6.3775,2.7308,0;.5983,5.9758,0;.2765,5.3461,0;.9061,5.0243,0;3.9688,5.0859,0;2.9909,5.2951,0;3.5845,5.6794,0;4.8105,4.326,0;5.1182,3.3745,0;2.4872,5.0102,0;1.5357,4.7024,0;2.4184,.7839,0;1.8434,3.751,0;5.762,4.6337,0;2.1794,5.9617,0;1.4679,2.3157,0;

Duplicates ChEBI189706

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189706.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189706.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189706.sdf

Formula	C₁₇H₂₃Cl₆N₃O₂S
MW	546.17
InChIKey	BFVRAKVNXYQMID-LNNLXFCONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	5.27
logP	6.331
PSA	90.54
MR	124.521
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.96962
PM7_Total_Energy_ev	-5326.94838
PM7_Electronic_Energy_ev	-46825.78305
PM7_Dipole_Debye	8.51866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.795
PM7_LUMO_Energy_ev	-1.239
PM7_COSMO_Area_square_ang	445.91
PM7_COSMO_Volue_cubic_ang	584.99
PM7_Electron_Affinity_ev	1.239
PM7_Ionization_Energy_ev	9.795
PM7_Energy_Gap_ev	8.556
PM7_Global_Hardness_ev	4.278
PM7_Global_Softness_ev	0.2337540906965872
PM7_Chemical_Potential_ev	-5.517
PM7_Electronigativity_ev	5.517
PM7_Back_Donation_Energy_ev	-1.0695
PM7_Electrophilicity_ev	3.557420406732118
OPENEYE_Name	(2~{S},4~{S})-5,5,5-trichloro-4-methyl-2-[methyl-[(3~{S})-4,4,4-trichloro-3-methyl-butanoyl]amino]-~{N}-[(1~{S})-1-thiazol-2-ylethyl]pentanamide
SMILES	c1csc(n1)C(C)NC(=O)C(CC(C)C(Cl)(Cl)Cl)N(C(=O)CC(C)C(Cl)(Cl)Cl)C
Canonical_SMILES	O=C([C@@H](N(C(=O)C[C@@H](C(Cl)(Cl)Cl)C)C)C[C@@H](C(Cl)(Cl)Cl)C)N[C@H](c1nccs1)C
InChI	1/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)/f/h25H
InChI_3D	1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)/t9-,10-,11-,12-/m0/s1
AuxInfo	1/1/N:8,7,6,9,1,2,11,10,15,14,12,13,4,5,3,17,16,27,28,29,24,25,26,18,19,20,21,22,23/E:(18,19,20)(21,22,23)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCNNNOOSClClClClClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;;s4;;s3s6;s5s11;s7s10;s8s11;s14;s15;s1d3;s5s12;s4s9s13;d4;d5;s2s3;s16;s16;s16;s17;s17;s17;s1;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;/rC:;-.3065,.9519,0;1.3131,.9519,0;4.0129,3.5425,0;2.6269,2.9534,0;3.216,1.5674,0;6.2236,3.2065,0;.7522,5.5,0;3.4799,5.1905,0;4.9644,3.8502,0;2.0114,4.8563,0;2.2646,1.2597,0;2.3192,3.9048,0;5.9158,4.158,0;1.7037,5.8078,0;6.8673,4.4657,0;1.3959,6.7592,0;1.0014,0,0;1.9568,2.2111,0;3.2706,4.2126,0;3.8037,2.5646,0;3.6048,2.7442,0;.5007,1.5426,0;6.5595,5.4172,0;7.175,3.5143,0;7.8188,4.7735,0;2.3474,7.067,0;.4444,6.4515,0;1.0882,7.7107,0;-.2944,-.4041,0;-.7821,1.1062,0;3.0622,2.0431,0;3.3699,1.0917,0;3.6918,1.7213,0;6.6993,3.3604,0;5.7478,3.0526,0;6.3775,2.7308,0;.5983,5.9758,0;.2765,5.3461,0;.9061,5.0243,0;3.9688,5.0859,0;2.9909,5.2951,0;3.5845,5.6794,0;4.8105,4.326,0;5.1182,3.3745,0;2.4872,5.0102,0;1.5357,4.7024,0;2.4184,.7839,0;1.8434,3.751,0;5.762,4.6337,0;2.1794,5.9617,0;1.4679,2.3157,0;
Duplicates	ChEBI189706
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189706.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189706.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189706.sdf