CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194637 (2537264)

Formula C₂₃H₁₇F₇N₄O₃S

MW 562.47

InChIKey UXXZMBZFKVQQJN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.15

logP 5.1651

PSA 93.54

MR 120.981

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.9104

PM7_Total_Energy_ev -8119.40009

PM7_Electronic_Energy_ev -68503.68012

PM7_Dipole_Debye 4.79406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -1.249

PM7_COSMO_Area_square_ang 435.1

PM7_COSMO_Volue_cubic_ang 587.66

PM7_Electron_Affinity_ev 1.249

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -5.202

PM7_Electronigativity_ev 5.202

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 3.422818618770554

OPENEYE_Name 2-[3,5-bis(trifluoromethyl)-2-pyridyl]-~{N}-(4-fluorophenyl)-~{N}-[3-[1-(methylsulfonylmethyl)pyrazol-4-yl]prop-2-ynyl]acetamide

SMILES C(#CCN(c1ccc(cc1)F)C(=O)Cc2c(cc(cn2)C(F)(F)F)C(F)(F)F)c3cnn(c3)CS(=O)(=O)C

Canonical_SMILES Fc1ccc(cc1)N(C(=O)Cc1ncc(cc1C(F)(F)F)C(F)(F)F)CC#Cc1cnn(c1)CS(=O)(=O)C

InChI 1/C23H17F7N4O3S/c1-38(36,37)14-33-13-15(11-32-33)3-2-8-34(18-6-4-17(24)5-7-18)21(35)10-20-19(23(28,29)30)9-16(12-31-20)22(25,26)27/h4-7,9,11-13H,8,10,14H2,1H3

InChI_3D 1S/C23H17F7N4O3S/c1-38(36,37)14-33-13-15(11-32-33)3-2-8-34(18-6-4-17(24)5-7-18)21(35)10-20-19(23(28,29)30)9-16(12-31-20)22(25,26)27/h4-7,9,11-13H,8,10,14H2,1H3

AuxInfo 1/0/N:18,2,1,5,6,3,4,19,7,20,8,9,10,21,11,12,15,14,13,16,17,22,23,31,32,33,34,35,36,37,24,25,26,27,28,29,30,38/E:(4,5)(6,7)(25,26,27)(28,29,30)(36,37)/CRV:38.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFFFSHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;;;s1s8d10;d7s9;s7;s3d4;s5d6;d13;;;s2;s16s17;;s12;s13;d9s16;d8;s10s21s25;s14s17s19;d17;;;s15;s22;s22;s22;s23;s23;s23;s18s21d29d30;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:5.2079,4.9899,0;4.3404,4.4925,0;.2264,3.8771,0;1.0983,5.3771,0;-.6426,4.3822,0;.2293,5.8822,0;;6.1842,6.4814,0;-.8675,1.5027,0;6.9897,5.0785,0;6.0754,5.4874,0;-.8675,.4975,0;.8675,.4975,0;1.0925,4.377,0;-.6456,5.3874,0;.8675,1.5027,0;2.6025,2.4976,0;10.6455,5.4974,0;3.4729,3.995,0;1.735,2.0001,0;8.6571,5.7125,0;-1.7328,-.0038,0;2.3818,-.3797,0;0,2.0104,0;7.1623,6.6911,0;7.6629,5.8201,0;2.6054,3.4976,0;3.467,1.995,0;9.5437,4.6108,0;9.7588,6.5992,0;-1.5101,5.8899,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;2.883,.4856,0;1.8805,-1.245,0;3.2471,-.881,0;9.6513,5.605,0;.2257,3.3771,0;1.5324,5.6252,0;-1.0756,4.1322,0;.2322,6.3822,0;0,-.5,0;5.813,6.8164,0;-1.3012,1.7514,0;7.0922,4.5891,0;10.6992,5.9945,0;10.5917,5.0003,0;11.1426,5.4437,0;3.7217,3.5613,0;3.2242,4.4288,0;1.4863,2.4339,0;1.9837,1.5664,0;8.7108,6.2096,0;8.6033,5.2154,0;

Duplicates CHEMBL5194637

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194637.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194637.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194637.sdf

Formula	C₂₃H₁₇F₇N₄O₃S
MW	562.47
InChIKey	UXXZMBZFKVQQJN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.15
logP	5.1651
PSA	93.54
MR	120.981
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.9104
PM7_Total_Energy_ev	-8119.40009
PM7_Electronic_Energy_ev	-68503.68012
PM7_Dipole_Debye	4.79406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-1.249
PM7_COSMO_Area_square_ang	435.1
PM7_COSMO_Volue_cubic_ang	587.66
PM7_Electron_Affinity_ev	1.249
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-5.202
PM7_Electronigativity_ev	5.202
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	3.422818618770554
OPENEYE_Name	2-[3,5-bis(trifluoromethyl)-2-pyridyl]-~{N}-(4-fluorophenyl)-~{N}-[3-[1-(methylsulfonylmethyl)pyrazol-4-yl]prop-2-ynyl]acetamide
SMILES	C(#CCN(c1ccc(cc1)F)C(=O)Cc2c(cc(cn2)C(F)(F)F)C(F)(F)F)c3cnn(c3)CS(=O)(=O)C
Canonical_SMILES	Fc1ccc(cc1)N(C(=O)Cc1ncc(cc1C(F)(F)F)C(F)(F)F)CC#Cc1cnn(c1)CS(=O)(=O)C
InChI	1/C23H17F7N4O3S/c1-38(36,37)14-33-13-15(11-32-33)3-2-8-34(18-6-4-17(24)5-7-18)21(35)10-20-19(23(28,29)30)9-16(12-31-20)22(25,26)27/h4-7,9,11-13H,8,10,14H2,1H3
InChI_3D	1S/C23H17F7N4O3S/c1-38(36,37)14-33-13-15(11-32-33)3-2-8-34(18-6-4-17(24)5-7-18)21(35)10-20-19(23(28,29)30)9-16(12-31-20)22(25,26)27/h4-7,9,11-13H,8,10,14H2,1H3
AuxInfo	1/0/N:18,2,1,5,6,3,4,19,7,20,8,9,10,21,11,12,15,14,13,16,17,22,23,31,32,33,34,35,36,37,24,25,26,27,28,29,30,38/E:(4,5)(6,7)(25,26,27)(28,29,30)(36,37)/CRV:38.6/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFFFFFFSHHHHHHHHHHHHHHHHH/rB:t1;;;d3;s4;;;;;s1s8d10;d7s9;s7;s3d4;s5d6;d13;;;s2;s16s17;;s12;s13;d9s16;d8;s10s21s25;s14s17s19;d17;;;s15;s22;s22;s22;s23;s23;s23;s18s21d29d30;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:5.2079,4.9899,0;4.3404,4.4925,0;.2264,3.8771,0;1.0983,5.3771,0;-.6426,4.3822,0;.2293,5.8822,0;;6.1842,6.4814,0;-.8675,1.5027,0;6.9897,5.0785,0;6.0754,5.4874,0;-.8675,.4975,0;.8675,.4975,0;1.0925,4.377,0;-.6456,5.3874,0;.8675,1.5027,0;2.6025,2.4976,0;10.6455,5.4974,0;3.4729,3.995,0;1.735,2.0001,0;8.6571,5.7125,0;-1.7328,-.0038,0;2.3818,-.3797,0;0,2.0104,0;7.1623,6.6911,0;7.6629,5.8201,0;2.6054,3.4976,0;3.467,1.995,0;9.5437,4.6108,0;9.7588,6.5992,0;-1.5101,5.8899,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;2.883,.4856,0;1.8805,-1.245,0;3.2471,-.881,0;9.6513,5.605,0;.2257,3.3771,0;1.5324,5.6252,0;-1.0756,4.1322,0;.2322,6.3822,0;0,-.5,0;5.813,6.8164,0;-1.3012,1.7514,0;7.0922,4.5891,0;10.6992,5.9945,0;10.5917,5.0003,0;11.1426,5.4437,0;3.7217,3.5613,0;3.2242,4.4288,0;1.4863,2.4339,0;1.9837,1.5664,0;8.7108,6.2096,0;8.6033,5.2154,0;
Duplicates	CHEMBL5194637
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194637.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194637.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194637.sdf