CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187329_t0 (2529231)

Formula C₂₁H₁₆F₆N₄O₃S

MW 518.44

InChIKey KTPRHEREOGATTD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.22

logP 5.0541

PSA 114.34

MR 123.631

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.43039

PM7_Total_Energy_ev -7393.26478

PM7_Electronic_Energy_ev -54131.11263

PM7_Dipole_Debye 5.66975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.561

PM7_LUMO_Energy_ev -2.111

PM7_COSMO_Area_square_ang 451.84

PM7_COSMO_Volue_cubic_ang 523.73

PM7_Electron_Affinity_ev 2.111

PM7_Ionization_Energy_ev 9.561

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -5.836

PM7_Electronigativity_ev 5.836

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 4.571663892617449

OPENEYE_Name 2-[4-[2,2-difluoro-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

SMILES c1cc(ccc1C(CN2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])C(F)(F)F)(F)F)F

Canonical_SMILES Fc1ccc(cc1)C(CN1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O)(F)F

InChI 1/C21H16F6N4O3S/c22-14-3-1-12(2-4-14)20(23,24)11-29-5-7-30(8-6-29)19-28-18(32)15-9-13(21(25,26)27)10-16(31(33)34)17(15)35-19/h1-4,9-10H,5-8,11H2

InChI_3D 1S/C21H17F6N4O3S/c22-14-3-1-12(2-4-14)20(23,24)11-29-5-7-30(8-6-29)19-28-18(32)15-9-13(21(25,26)27)10-16(31(33)34)17(15)35-19/h1-4,9-10H,5-8,11H2,(H,33,34)

AuxInfo 1/0/N:1,2,3,4,17,18,15,16,5,6,19,8,9,11,7,10,12,13,14,20,21,29,30,31,32,33,34,22,24,23,25,27,26,28,35/E:(1,2)(3,4)(5,6)(7,8)(23,24)(25,26,27)(33,34)/CRV:31.5/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOFFFFFFSHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s6;s3d4;s7d10;s7;;;;s15;s16;;s8s19;s9;s13d14;s14s15s16;s17s18s19;s10;s25;d13;d25;s11;s20;s20;s21;s21;s21;s12s14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:8.6743,5.0147,0;9.5423,3.5124,0;9.5447,5.5175,0;10.4127,4.0152,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;8.6775,4.0146,0;;.8679,1.5135,0;10.4183,5.0204,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;6.9458,3.0141,0;7.8117,3.5144,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;11.2842,5.5206,0;8.3119,2.6485,0;7.3114,4.3802,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;8.2409,5.2639,0;9.5417,3.0124,0;9.5431,6.0175,0;10.845,3.7641,0;.8677,-.9977,0;-.4337,1.2543,0;3.8441,2.4203,0;4.1647,2.9778,0;5.5253,.6228,0;4.8822,.6235,0;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0387,0;7.1959,2.5811,0;6.6957,3.447,0;

Duplicates CHEMBL5187329_t0;CHEMBL5187329_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187329_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187329_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187329_t0.sdf

Formula	C₂₁H₁₆F₆N₄O₃S
MW	518.44
InChIKey	KTPRHEREOGATTD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.22
logP	5.0541
PSA	114.34
MR	123.631
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.43039
PM7_Total_Energy_ev	-7393.26478
PM7_Electronic_Energy_ev	-54131.11263
PM7_Dipole_Debye	5.66975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.561
PM7_LUMO_Energy_ev	-2.111
PM7_COSMO_Area_square_ang	451.84
PM7_COSMO_Volue_cubic_ang	523.73
PM7_Electron_Affinity_ev	2.111
PM7_Ionization_Energy_ev	9.561
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-5.836
PM7_Electronigativity_ev	5.836
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	4.571663892617449
OPENEYE_Name	2-[4-[2,2-difluoro-2-(4-fluorophenyl)ethyl]piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1cc(ccc1C(CN2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])C(F)(F)F)(F)F)F
Canonical_SMILES	Fc1ccc(cc1)C(CN1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O)(F)F
InChI	1/C21H16F6N4O3S/c22-14-3-1-12(2-4-14)20(23,24)11-29-5-7-30(8-6-29)19-28-18(32)15-9-13(21(25,26)27)10-16(31(33)34)17(15)35-19/h1-4,9-10H,5-8,11H2
InChI_3D	1S/C21H17F6N4O3S/c22-14-3-1-12(2-4-14)20(23,24)11-29-5-7-30(8-6-29)19-28-18(32)15-9-13(21(25,26)27)10-16(31(33)34)17(15)35-19/h1-4,9-10H,5-8,11H2,(H,33,34)
AuxInfo	1/0/N:1,2,3,4,17,18,15,16,5,6,19,8,9,11,7,10,12,13,14,20,21,29,30,31,32,33,34,22,24,23,25,27,26,28,35/E:(1,2)(3,4)(5,6)(7,8)(23,24)(25,26,27)(33,34)/CRV:31.5/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOFFFFFFSHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s6;s3d4;s7d10;s7;;;;s15;s16;;s8s19;s9;s13d14;s14s15s16;s17s18s19;s10;s25;d13;d25;s11;s20;s20;s21;s21;s21;s12s14;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:8.6743,5.0147,0;9.5423,3.5124,0;9.5447,5.5175,0;10.4127,4.0152,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;8.6775,4.0146,0;;.8679,1.5135,0;10.4183,5.0204,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;6.9458,3.0141,0;7.8117,3.5144,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;11.2842,5.5206,0;8.3119,2.6485,0;7.3114,4.3802,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;8.2409,5.2639,0;9.5417,3.0124,0;9.5431,6.0175,0;10.845,3.7641,0;.8677,-.9977,0;-.4337,1.2543,0;3.8441,2.4203,0;4.1647,2.9778,0;5.5253,.6228,0;4.8822,.6235,0;4.8843,3.3933,0;5.5264,3.3953,0;6.5672,1.594,0;6.2447,1.0387,0;7.1959,2.5811,0;6.6957,3.447,0;
Duplicates	CHEMBL5187329_t0;CHEMBL5187329_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187329_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187329_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187329_t0.sdf