CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186649 (2528515)

Formula C₂₁H₁₄F₆N₆O₃S

MW 544.44

InChIKey GVMXJUPNEVVSBJ-XIPNIRHDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.81

logP 5.56338

PSA 152.14

MR 117.827

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.02148

PM7_Total_Energy_ev -7741.2327

PM7_Electronic_Energy_ev -63438.39536

PM7_Dipole_Debye 9.19402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.096

PM7_LUMO_Energy_ev -1.955

PM7_COSMO_Area_square_ang 431.61

PM7_COSMO_Volue_cubic_ang 558.66

PM7_Electron_Affinity_ev 1.955

PM7_Ionization_Energy_ev 10.096

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -6.0255

PM7_Electronigativity_ev 6.0255

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 4.45972856528682

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

SMILES C(#N)c1cc(cc(c1)NS(=O)(=O)C)C(=Cn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)N

Canonical_SMILES N#Cc1cc(cc(c1)/C(=Cn1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/C(=O)N)NS(=O)(=O)C

InChI 1/C21H14F6N6O3S/c1-37(35,36)32-16-3-11(8-28)2-12(6-16)17(18(29)34)9-33-10-30-19(31-33)13-4-14(20(22,23)24)7-15(5-13)21(25,26)27/h2-7,9-10,32H,1H3,(H2,29,34)/f/h29H2

InChI_3D 1S/C21H14F6N6O3S/c1-37(35,36)32-16-3-11(8-28)2-12(6-16)17(18(29)34)9-33-10-30-19(31-33)13-4-14(20(22,23)24)7-15(5-13)21(25,26)27/h2-7,9-10,32H,1H3,(H2,29,34)/b17-9+

AuxInfo 1/1/N:19,2,3,4,5,6,7,1,16,8,9,11,10,12,13,14,17,18,15,20,21,31,32,33,34,35,36,22,26,23,24,27,25,28,29,30,37/E:(4,5)(14,15)(20,21)(22,23,24,25,26,27)(35,36)/F:m/E:m/CRV:37.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFFFFSHHHHHHHHHHHHHH/rB:;;;;;;;s1d2s3;d4s5;s2d6;s4d7;d5s7;d3s6;s10;;s11w16;s17;;s12;s13;t1;d8s15;d15;s8s16s24;s18;s14;d18;;;s20;s20;s20;s21;s21;s21;s19s27d29d30;s2;s3;s4;s5;s6;s7;s8;s16;s19;s19;s19;s26;s26;s27;/rC:-.0718,5.8382,0;.8023,4.3421,0;1.6654,5.8473,0;1.4883,-2.6752,0;2.8948,-1.6591,0;2.5374,4.3473,0;3.0715,-3.3851,0;;.7964,5.3421,0;1.8948,-1.7615,0;1.6684,3.8421,0;2.0716,-3.4875,0;3.4882,-2.4704,0;2.5403,5.3525,0;1.308,-.9518,0;.8058,1.5908,0;1.671,2.0921,0;2.5378,1.5934,0;5.7883,5.2371,0;1.6611,-4.3994,0;4.483,-2.3685,0;-.9401,6.3344,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;3.4031,2.0948,0;4.0533,6.232,0;2.5393,.5934,0;5.4182,6.6021,0;4.4233,4.867,0;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;4.9208,5.7345,0;.37,4.0908,0;1.6624,6.3473,0;.9909,-2.7261,0;3.098,-1.2023,0;2.9704,4.0973,0;3.3632,-3.7912,0;-.4756,.1543,0;.3724,1.8401,0;5.5396,4.8034,0;6.037,5.6709,0;6.222,4.9884,0;3.4023,2.5948,0;3.8365,1.8454,0;4.0518,6.732,0;

Duplicates CHEMBL5186649

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186649.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186649.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186649.sdf

Formula	C₂₁H₁₄F₆N₆O₃S
MW	544.44
InChIKey	GVMXJUPNEVVSBJ-XIPNIRHDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.81
logP	5.56338
PSA	152.14
MR	117.827
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.02148
PM7_Total_Energy_ev	-7741.2327
PM7_Electronic_Energy_ev	-63438.39536
PM7_Dipole_Debye	9.19402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.096
PM7_LUMO_Energy_ev	-1.955
PM7_COSMO_Area_square_ang	431.61
PM7_COSMO_Volue_cubic_ang	558.66
PM7_Electron_Affinity_ev	1.955
PM7_Ionization_Energy_ev	10.096
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-6.0255
PM7_Electronigativity_ev	6.0255
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	4.45972856528682
OPENEYE_Name	(~{E})-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-[3-cyano-5-(methanesulfonamido)phenyl]prop-2-enamide
SMILES	C(#N)c1cc(cc(c1)NS(=O)(=O)C)C(=Cn2cnc(n2)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)N
Canonical_SMILES	N#Cc1cc(cc(c1)/C(=Cn1cnc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)/C(=O)N)NS(=O)(=O)C
InChI	1/C21H14F6N6O3S/c1-37(35,36)32-16-3-11(8-28)2-12(6-16)17(18(29)34)9-33-10-30-19(31-33)13-4-14(20(22,23)24)7-15(5-13)21(25,26)27/h2-7,9-10,32H,1H3,(H2,29,34)/f/h29H2
InChI_3D	1S/C21H14F6N6O3S/c1-37(35,36)32-16-3-11(8-28)2-12(6-16)17(18(29)34)9-33-10-30-19(31-33)13-4-14(20(22,23)24)7-15(5-13)21(25,26)27/h2-7,9-10,32H,1H3,(H2,29,34)/b17-9+
AuxInfo	1/1/N:19,2,3,4,5,6,7,1,16,8,9,11,10,12,13,14,17,18,15,20,21,31,32,33,34,35,36,22,26,23,24,27,25,28,29,30,37/E:(4,5)(14,15)(20,21)(22,23,24,25,26,27)(35,36)/F:m/E:m/CRV:37.6/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOFFFFFFSHHHHHHHHHHHHHH/rB:;;;;;;;s1d2s3;d4s5;s2d6;s4d7;d5s7;d3s6;s10;;s11w16;s17;;s12;s13;t1;d8s15;d15;s8s16s24;s18;s14;d18;;;s20;s20;s20;s21;s21;s21;s19s27d29d30;s2;s3;s4;s5;s6;s7;s8;s16;s19;s19;s19;s26;s26;s27;/rC:-.0718,5.8382,0;.8023,4.3421,0;1.6654,5.8473,0;1.4883,-2.6752,0;2.8948,-1.6591,0;2.5374,4.3473,0;3.0715,-3.3851,0;;.7964,5.3421,0;1.8948,-1.7615,0;1.6684,3.8421,0;2.0716,-3.4875,0;3.4882,-2.4704,0;2.5403,5.3525,0;1.308,-.9518,0;.8058,1.5908,0;1.671,2.0921,0;2.5378,1.5934,0;5.7883,5.2371,0;1.6611,-4.3994,0;4.483,-2.3685,0;-.9401,6.3344,0;.3065,-.9518,0;1.6198,0,0;.8073,.5908,0;3.4031,2.0948,0;4.0533,6.232,0;2.5393,.5934,0;5.4182,6.6021,0;4.4233,4.867,0;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;4.9208,5.7345,0;.37,4.0908,0;1.6624,6.3473,0;.9909,-2.7261,0;3.098,-1.2023,0;2.9704,4.0973,0;3.3632,-3.7912,0;-.4756,.1543,0;.3724,1.8401,0;5.5396,4.8034,0;6.037,5.6709,0;6.222,4.9884,0;3.4023,2.5948,0;3.8365,1.8454,0;4.0518,6.732,0;
Duplicates	CHEMBL5186649
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186649.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186649.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186649.sdf