CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198517 (2541437)

Formula C₂₇H₂₅F₃N₄O₃S

MW 542.58

InChIKey ILBQBUXRWVJOIN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.66

logP 4.58768

PSA 118.49

MR 136.26

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.50819

PM7_Total_Energy_ev -6854.72801

PM7_Electronic_Energy_ev -56988.41085

PM7_Dipole_Debye 3.37533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.017

PM7_LUMO_Energy_ev -1.476

PM7_COSMO_Area_square_ang 517.3

PM7_COSMO_Volue_cubic_ang 616.06

PM7_Electron_Affinity_ev 1.476

PM7_Ionization_Energy_ev 9.017

PM7_Energy_Gap_ev 7.541

PM7_Global_Hardness_ev 3.7705

PM7_Global_Softness_ev 0.2652168147460549

PM7_Chemical_Potential_ev -5.2465

PM7_Electronigativity_ev 5.2465

PM7_Back_Donation_Energy_ev -0.942625

PM7_Electrophilicity_ev 3.6501474937011005

OPENEYE_Name 4-[(1~{E},3~{E})-4-[5-[(1~{R},2~{R})-2-(2,6-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluoro-benzonitrile

SMILES C(#N)c1ccc(c(c1)F)C=CC=CC2OCC(CO2)SC(C)C(c3c(cccc3F)F)(Cn4cncn4)O

Canonical_SMILES N#Cc1ccc(c(c1)F)/C=C/C=C/[C@@H]1OC[C@H](CO1)S[C@@H]([C@@](c1c(F)cccc1F)(Cn1cncn1)O)C

InChI 1/C27H25F3N4O3S/c1-18(27(35,15-34-17-32-16-33-34)26-22(28)6-4-7-23(26)29)38-21-13-36-25(37-14-21)8-3-2-5-20-10-9-19(12-31)11-24(20)30/h2-11,16-18,21,25,35H,13-15H2,1H3

InChI_3D 1S/C27H25F3N4O3S/c1-18(27(35,15-34-17-32-16-33-34)26-22(28)6-4-7-23(26)29)38-21-13-36-25(37-14-21)8-3-2-5-20-10-9-19(12-31)11-24(20)30/h2-11,16-18,21,25,35H,13-15H2,1H3/b5-2+,8-3+/t18-,21-,25-,27-/m1/s1

AuxInfo 1/0/N:24,17,18,2,16,5,6,19,3,4,7,1,20,21,25,8,9,26,10,11,23,13,14,15,22,12,27,35,36,37,28,29,30,31,34,32,33,38/E:(6,7)(13,14)(22,23)(28,29)(36,37)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;s2;;;;s1s3d7;s4;;s5d12;d6s12;s7d11;s11;w16;s17;w18;;;s19;s20s21;;;s24;s12s25s26;t1;s8d9;d8;s9s25s30;s20s22;s21s22;s27;s13;s14;s15;s23s26;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s26;s34;/rC:-11.8049,4.1358,0;3.2514,3.5394,0;-10.2963,4.9882,0;-9.2963,4.984,0;2.7476,2.6755,0;2.75,4.4106,0;-10.3086,3.2532,0;;-1.308,.9518,0;-10.805,4.1272,0;-8.7999,4.1099,0;1.2462,3.5453,0;1.7476,2.674,0;1.7449,4.418,0;-9.3035,3.2401,0;-7.7999,4.1058,0;-7.2963,4.9697,0;-6.2963,4.9655,0;-5.7927,5.8295,0;-4.1999,4.1949,0;-3.084,5.5236,0;-4.7927,5.8253,0;-3.2553,4.5384,0;-.5068,5.5426,0;-.5022,2.5426,0;-.5053,4.5426,0;-.5038,3.5426,0;-12.8049,4.1444,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-4.9732,4.8367,0;-3.8481,6.1688,0;-1.5038,3.5411,0;1.2476,1.808,0;1.2461,5.2847,0;-8.8097,2.3705,0;-1.5053,4.5411,0;3.7514,3.538,0;-10.5432,5.423,0;-9.0438,5.4156,0;2.997,2.2421,0;3.0019,4.8425,0;-10.5629,2.8227,0;.2934,-.4049,0;-1.7836,1.1061,0;-7.5517,3.6717,0;-7.5445,5.4037,0;-6.0481,4.5315,0;-6.0409,6.2635,0;-3.9492,3.7623,0;-4.5818,3.8722,0;-2.8335,5.9563,0;-2.6141,5.3529,0;-4.8784,6.3179,0;-3.1682,4.046,0;-1.0068,5.5418,0;-.5076,6.0426,0;-.0068,5.5434,0;-.0022,2.5434,0;-1.0022,2.5418,0;-.0053,4.5434,0;-1.7531,3.1077,0;

Duplicates CHEMBL5198517

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198517.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198517.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198517.sdf

Formula	C₂₇H₂₅F₃N₄O₃S
MW	542.58
InChIKey	ILBQBUXRWVJOIN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.66
logP	4.58768
PSA	118.49
MR	136.26
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.50819
PM7_Total_Energy_ev	-6854.72801
PM7_Electronic_Energy_ev	-56988.41085
PM7_Dipole_Debye	3.37533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.017
PM7_LUMO_Energy_ev	-1.476
PM7_COSMO_Area_square_ang	517.3
PM7_COSMO_Volue_cubic_ang	616.06
PM7_Electron_Affinity_ev	1.476
PM7_Ionization_Energy_ev	9.017
PM7_Energy_Gap_ev	7.541
PM7_Global_Hardness_ev	3.7705
PM7_Global_Softness_ev	0.2652168147460549
PM7_Chemical_Potential_ev	-5.2465
PM7_Electronigativity_ev	5.2465
PM7_Back_Donation_Energy_ev	-0.942625
PM7_Electrophilicity_ev	3.6501474937011005
OPENEYE_Name	4-[(1~{E},3~{E})-4-[5-[(1~{R},2~{R})-2-(2,6-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]sulfanyl-1,3-dioxan-2-yl]buta-1,3-dienyl]-3-fluoro-benzonitrile
SMILES	C(#N)c1ccc(c(c1)F)C=CC=CC2OCC(CO2)SC(C)C(c3c(cccc3F)F)(Cn4cncn4)O
Canonical_SMILES	N#Cc1ccc(c(c1)F)/C=C/C=C/[C@@H]1OC[C@H](CO1)S[C@@H]([C@@](c1c(F)cccc1F)(Cn1cncn1)O)C
InChI	1/C27H25F3N4O3S/c1-18(27(35,15-34-17-32-16-33-34)26-22(28)6-4-7-23(26)29)38-21-13-36-25(37-14-21)8-3-2-5-20-10-9-19(12-31)11-24(20)30/h2-11,16-18,21,25,35H,13-15H2,1H3
InChI_3D	1S/C27H25F3N4O3S/c1-18(27(35,15-34-17-32-16-33-34)26-22(28)6-4-7-23(26)29)38-21-13-36-25(37-14-21)8-3-2-5-20-10-9-19(12-31)11-24(20)30/h2-11,16-18,21,25,35H,13-15H2,1H3/b5-2+,8-3+/t18-,21-,25-,27-/m1/s1
AuxInfo	1/0/N:24,17,18,2,16,5,6,19,3,4,7,1,20,21,25,8,9,26,10,11,23,13,14,15,22,12,27,35,36,37,28,29,30,31,34,32,33,38/E:(6,7)(13,14)(22,23)(28,29)(36,37)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d2;s2;;;;s1s3d7;s4;;s5d12;d6s12;s7d11;s11;w16;s17;w18;;;s19;s20s21;;;s24;s12s25s26;t1;s8d9;d8;s9s25s30;s20s22;s21s22;s27;s13;s14;s15;s23s26;s2;s3;s4;s5;s6;s7;s8;s9;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s25;s25;s26;s34;/rC:-11.8049,4.1358,0;3.2514,3.5394,0;-10.2963,4.9882,0;-9.2963,4.984,0;2.7476,2.6755,0;2.75,4.4106,0;-10.3086,3.2532,0;;-1.308,.9518,0;-10.805,4.1272,0;-8.7999,4.1099,0;1.2462,3.5453,0;1.7476,2.674,0;1.7449,4.418,0;-9.3035,3.2401,0;-7.7999,4.1058,0;-7.2963,4.9697,0;-6.2963,4.9655,0;-5.7927,5.8295,0;-4.1999,4.1949,0;-3.084,5.5236,0;-4.7927,5.8253,0;-3.2553,4.5384,0;-.5068,5.5426,0;-.5022,2.5426,0;-.5053,4.5426,0;-.5038,3.5426,0;-12.8049,4.1444,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-4.9732,4.8367,0;-3.8481,6.1688,0;-1.5038,3.5411,0;1.2476,1.808,0;1.2461,5.2847,0;-8.8097,2.3705,0;-1.5053,4.5411,0;3.7514,3.538,0;-10.5432,5.423,0;-9.0438,5.4156,0;2.997,2.2421,0;3.0019,4.8425,0;-10.5629,2.8227,0;.2934,-.4049,0;-1.7836,1.1061,0;-7.5517,3.6717,0;-7.5445,5.4037,0;-6.0481,4.5315,0;-6.0409,6.2635,0;-3.9492,3.7623,0;-4.5818,3.8722,0;-2.8335,5.9563,0;-2.6141,5.3529,0;-4.8784,6.3179,0;-3.1682,4.046,0;-1.0068,5.5418,0;-.5076,6.0426,0;-.0068,5.5434,0;-.0022,2.5434,0;-1.0022,2.5418,0;-.0053,4.5434,0;-1.7531,3.1077,0;
Duplicates	CHEMBL5198517
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198517.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198517.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198517.sdf