CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194532 (2537147)

Formula C₂₁H₁₄F₉N₅O₃S

MW 587.43

InChIKey LDPPHRRJNONQAH-KEAFGAQVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.29

logP 6.7105

PSA 128.35

MR 118.114

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -464.74915

PM7_Total_Energy_ev -8953.15077

PM7_Electronic_Energy_ev -72103.71782

PM7_Dipole_Debye 5.83213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.077

PM7_LUMO_Energy_ev -1.839

PM7_COSMO_Area_square_ang 456.55

PM7_COSMO_Volue_cubic_ang 578.44

PM7_Electron_Affinity_ev 1.839

PM7_Ionization_Energy_ev 10.077

PM7_Energy_Gap_ev 8.238

PM7_Global_Hardness_ev 4.119

PM7_Global_Softness_ev 0.24277737314882253

PM7_Chemical_Potential_ev -5.958

PM7_Electronigativity_ev 5.958

PM7_Back_Donation_Energy_ev -1.02975

PM7_Electrophilicity_ev 4.30902694828842

OPENEYE_Name (~{E})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(methanesulfonamido)-3-(trifluoromethyl)phenyl]prop-2-enamide

SMILES c1cc(c(cc1C(=Cn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)N)C(F)(F)F)NS(=O)(=O)C

Canonical_SMILES NC(=O)/C(=C/n1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/c1ccc(c(c1)C(F)(F)F)NS(=O)(=O)C

InChI 1/C21H14F9N5O3S/c1-39(37,38)34-16-3-2-10(6-15(16)21(28,29)30)14(17(31)36)8-35-9-32-18(33-35)11-4-12(19(22,23)24)7-13(5-11)20(25,26)27/h2-9,34H,1H3,(H2,31,36)/f/h31H2

InChI_3D 1S/C21H14F9N5O3S/c1-39(37,38)34-16-3-2-10(6-15(16)21(28,29)30)14(17(31)36)8-35-9-32-18(33-35)11-4-12(19(22,23)24)7-13(5-11)20(25,26)27/h2-9,34H,1H3,(H2,31,36)/b14-8+

AuxInfo 1/1/N:18,1,2,3,4,5,6,15,7,9,8,10,11,16,12,13,17,14,19,20,21,30,31,32,33,34,35,36,37,38,25,22,23,26,24,27,28,29,39/E:(4,5)(12,13)(19,20)(22,23,24,25,26,27)(28,29,30)(37,38)/F:m/E:m/CRV:39.6/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFFFFFFSHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;s1d5;s3d6;d4s6;s5;s2d12;s8;;s9w15;s16;;s10;s11;s12;d7s14;d14;s7s15s23;s17;s13;d17;;;s19;s19;s19;s20;s20;s20;s21;s21;s21;s18s26d28d29;s1;s2;s3;s4;s5;s6;s7;s15;s18;s18;s18;s25;s25;s26;/rC:.8001,4.3383,0;.7986,5.3435,0;1.4883,-2.6752,0;2.8948,-1.6591,0;2.5351,4.3409,0;3.0715,-3.3851,0;;1.8948,-1.7615,0;1.6684,3.8421,0;2.0716,-3.4875,0;3.4882,-2.4704,0;2.5336,5.3461,0;1.6653,5.8525,0;1.308,-.9518,0;.8058,1.5908,0;1.671,2.0921,0;2.5378,1.5934,0;-.071,8.5999,0;1.6611,-4.3994,0;4.483,-2.3685,0;3.4003,5.8449,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;3.4031,2.0948,0;1.6626,7.6025,0;2.5393,.5934,0;.2971,7.2344,0;1.2945,8.968,0;2.573,-4.8099,0;.7492,-3.9889,0;1.2506,-5.3112,0;4.3811,-1.3737,0;4.5849,-3.3633,0;5.4778,-2.2666,0;2.9015,6.7116,0;3.8991,4.9782,0;4.267,6.3437,0;.7958,8.1012,0;.3678,4.087,0;.3644,5.5916,0;.9909,-2.7261,0;3.098,-1.2023,0;2.9681,4.091,0;3.3632,-3.7912,0;-.4756,.1543,0;.3724,1.8401,0;-.3203,8.1665,0;.1784,9.0333,0;-.5044,8.8492,0;3.4023,2.5948,0;3.8365,1.8454,0;2.0952,7.8532,0;

Duplicates CHEMBL5194532

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194532.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194532.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194532.sdf

Formula	C₂₁H₁₄F₉N₅O₃S
MW	587.43
InChIKey	LDPPHRRJNONQAH-KEAFGAQVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.29
logP	6.7105
PSA	128.35
MR	118.114
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-464.74915
PM7_Total_Energy_ev	-8953.15077
PM7_Electronic_Energy_ev	-72103.71782
PM7_Dipole_Debye	5.83213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.077
PM7_LUMO_Energy_ev	-1.839
PM7_COSMO_Area_square_ang	456.55
PM7_COSMO_Volue_cubic_ang	578.44
PM7_Electron_Affinity_ev	1.839
PM7_Ionization_Energy_ev	10.077
PM7_Energy_Gap_ev	8.238
PM7_Global_Hardness_ev	4.119
PM7_Global_Softness_ev	0.24277737314882253
PM7_Chemical_Potential_ev	-5.958
PM7_Electronigativity_ev	5.958
PM7_Back_Donation_Energy_ev	-1.02975
PM7_Electrophilicity_ev	4.30902694828842
OPENEYE_Name	(~{E})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[4-(methanesulfonamido)-3-(trifluoromethyl)phenyl]prop-2-enamide
SMILES	c1cc(c(cc1C(=Cn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)N)C(F)(F)F)NS(=O)(=O)C
Canonical_SMILES	NC(=O)/C(=C/n1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/c1ccc(c(c1)C(F)(F)F)NS(=O)(=O)C
InChI	1/C21H14F9N5O3S/c1-39(37,38)34-16-3-2-10(6-15(16)21(28,29)30)14(17(31)36)8-35-9-32-18(33-35)11-4-12(19(22,23)24)7-13(5-11)20(25,26)27/h2-9,34H,1H3,(H2,31,36)/f/h31H2
InChI_3D	1S/C21H14F9N5O3S/c1-39(37,38)34-16-3-2-10(6-15(16)21(28,29)30)14(17(31)36)8-35-9-32-18(33-35)11-4-12(19(22,23)24)7-13(5-11)20(25,26)27/h2-9,34H,1H3,(H2,31,36)/b14-8+
AuxInfo	1/1/N:18,1,2,3,4,5,6,15,7,9,8,10,11,16,12,13,17,14,19,20,21,30,31,32,33,34,35,36,37,38,25,22,23,26,24,27,28,29,39/E:(4,5)(12,13)(19,20)(22,23,24,25,26,27)(28,29,30)(37,38)/F:m/E:m/CRV:39.6/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOFFFFFFFFFSHHHHHHHHHHHHHH/rB:d1;;;;;;d3s4;s1d5;s3d6;d4s6;s5;s2d12;s8;;s9w15;s16;;s10;s11;s12;d7s14;d14;s7s15s23;s17;s13;d17;;;s19;s19;s19;s20;s20;s20;s21;s21;s21;s18s26d28d29;s1;s2;s3;s4;s5;s6;s7;s15;s18;s18;s18;s25;s25;s26;/rC:.8001,4.3383,0;.7986,5.3435,0;1.4883,-2.6752,0;2.8948,-1.6591,0;2.5351,4.3409,0;3.0715,-3.3851,0;;1.8948,-1.7615,0;1.6684,3.8421,0;2.0716,-3.4875,0;3.4882,-2.4704,0;2.5336,5.3461,0;1.6653,5.8525,0;1.308,-.9518,0;.8058,1.5908,0;1.671,2.0921,0;2.5378,1.5934,0;-.071,8.5999,0;1.6611,-4.3994,0;4.483,-2.3685,0;3.4003,5.8449,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;3.4031,2.0948,0;1.6626,7.6025,0;2.5393,.5934,0;.2971,7.2344,0;1.2945,8.968,0;2.573,-4.8099,0;.7492,-3.9889,0;1.2506,-5.3112,0;4.3811,-1.3737,0;4.5849,-3.3633,0;5.4778,-2.2666,0;2.9015,6.7116,0;3.8991,4.9782,0;4.267,6.3437,0;.7958,8.1012,0;.3678,4.087,0;.3644,5.5916,0;.9909,-2.7261,0;3.098,-1.2023,0;2.9681,4.091,0;3.3632,-3.7912,0;-.4756,.1543,0;.3724,1.8401,0;-.3203,8.1665,0;.1784,9.0333,0;-.5044,8.8492,0;3.4023,2.5948,0;3.8365,1.8454,0;2.0952,7.8532,0;
Duplicates	CHEMBL5194532
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194532.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194532.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194532.sdf