CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197412_t0 (2540278)

Formula C₂₀H₁₄F₃N₅O₃S

MW 461.42

InChIKey LVYCZNKJGFHABK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 4.32638

PSA 138.13

MR 119.347

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.73679

PM7_Total_Energy_ev -6031.78368

PM7_Electronic_Energy_ev -44329.16124

PM7_Dipole_Debye 2.88367

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.828

PM7_LUMO_Energy_ev -2.246

PM7_COSMO_Area_square_ang 424.32

PM7_COSMO_Volue_cubic_ang 483.05

PM7_Electron_Affinity_ev 2.246

PM7_Ionization_Energy_ev 8.828

PM7_Energy_Gap_ev 6.582

PM7_Global_Hardness_ev 3.291

PM7_Global_Softness_ev 0.3038590094196293

PM7_Chemical_Potential_ev -5.537

PM7_Electronigativity_ev 5.537

PM7_Back_Donation_Energy_ev -0.82275

PM7_Electrophilicity_ev 4.657910817380736

OPENEYE_Name 3-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]benzonitrile

SMILES C(#N)c1cccc(c1)N2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])C(F)(F)F

Canonical_SMILES N#Cc1cccc(c1)N1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O

InChI 1/C20H14F3N5O3S/c21-20(22,23)13-9-15-17(16(10-13)28(30)31)32-19(25-18(15)29)27-6-4-26(5-7-27)14-3-1-2-12(8-14)11-24/h1-3,8-10H,4-7H2

InChI_3D 1S/C20H15F3N5O3S/c21-20(22,23)13-9-15-17(16(10-13)28(30)31)32-19(25-18(15)29)27-6-4-26(5-7-27)14-3-1-2-12(8-14)11-24/h1-3,8-10H,4-7H2,(H,30,31)

AuxInfo 1/0/N:2,3,4,16,17,18,19,5,6,7,1,8,10,11,9,12,13,14,15,20,29,30,31,21,22,23,24,25,27,26,28,32/E:(4,5)(6,7)(21,22,23)(30,31)/CRV:28.5/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOFFFSHHHHHHHHHHHHHH/rB:;d2;s2;;;;s1s3d5;d6;s6d7;d4s5;s7;s9d12;s9;;;;s16;s17;s10;t1;s14d15;s11s16s17;s15s18s19;s12;s25;d14;d25;s20;s20;s20;s13s15;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;/rC:7.8229,5.5221,0;8.6898,3.0198,0;8.6866,4.0198,0;7.8194,2.5169,0;6.9514,4.0192,0;.8679,-.4977,0;0,1.0056,0;7.8218,4.5221,0;1.7371,0,0;;6.9458,3.0141,0;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.083,1.5138,0;5.2151,3.0159,0;5.2127,1.011,0;4.3449,2.5131,0;-.8653,-.5013,0;7.8241,6.5221,0;3.4748,.0023,0;6.0799,2.5138,0;4.3394,1.5082,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;9.1232,2.7706,0;9.1195,4.27,0;7.821,2.0169,0;6.5191,4.2704,0;.8677,-.9977,0;-.4337,1.2543,0;6.5752,1.6017,0;6.2546,1.0442,0;4.894,3.3992,0;5.5371,3.3985,0;5.535,.6287,0;4.8929,.6266,0;3.8522,2.428,0;4.1746,2.9832,0;

Duplicates CHEMBL5197412_t0;CHEMBL5197412_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197412_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197412_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197412_t0.sdf

Formula	C₂₀H₁₄F₃N₅O₃S
MW	461.42
InChIKey	LVYCZNKJGFHABK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	4.32638
PSA	138.13
MR	119.347
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.73679
PM7_Total_Energy_ev	-6031.78368
PM7_Electronic_Energy_ev	-44329.16124
PM7_Dipole_Debye	2.88367
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.828
PM7_LUMO_Energy_ev	-2.246
PM7_COSMO_Area_square_ang	424.32
PM7_COSMO_Volue_cubic_ang	483.05
PM7_Electron_Affinity_ev	2.246
PM7_Ionization_Energy_ev	8.828
PM7_Energy_Gap_ev	6.582
PM7_Global_Hardness_ev	3.291
PM7_Global_Softness_ev	0.3038590094196293
PM7_Chemical_Potential_ev	-5.537
PM7_Electronigativity_ev	5.537
PM7_Back_Donation_Energy_ev	-0.82275
PM7_Electrophilicity_ev	4.657910817380736
OPENEYE_Name	3-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]benzonitrile
SMILES	C(#N)c1cccc(c1)N2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])C(F)(F)F
Canonical_SMILES	N#Cc1cccc(c1)N1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O
InChI	1/C20H14F3N5O3S/c21-20(22,23)13-9-15-17(16(10-13)28(30)31)32-19(25-18(15)29)27-6-4-26(5-7-27)14-3-1-2-12(8-14)11-24/h1-3,8-10H,4-7H2
InChI_3D	1S/C20H15F3N5O3S/c21-20(22,23)13-9-15-17(16(10-13)28(30)31)32-19(25-18(15)29)27-6-4-26(5-7-27)14-3-1-2-12(8-14)11-24/h1-3,8-10H,4-7H2,(H,30,31)
AuxInfo	1/0/N:2,3,4,16,17,18,19,5,6,7,1,8,10,11,9,12,13,14,15,20,29,30,31,21,22,23,24,25,27,26,28,32/E:(4,5)(6,7)(21,22,23)(30,31)/CRV:28.5/rA:46nCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOFFFSHHHHHHHHHHHHHH/rB:;d2;s2;;;;s1s3d5;d6;s6d7;d4s5;s7;s9d12;s9;;;;s16;s17;s10;t1;s14d15;s11s16s17;s15s18s19;s12;s25;d14;d25;s20;s20;s20;s13s15;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;/rC:7.8229,5.5221,0;8.6898,3.0198,0;8.6866,4.0198,0;7.8194,2.5169,0;6.9514,4.0192,0;.8679,-.4977,0;0,1.0056,0;7.8218,4.5221,0;1.7371,0,0;;6.9458,3.0141,0;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.083,1.5138,0;5.2151,3.0159,0;5.2127,1.011,0;4.3449,2.5131,0;-.8653,-.5013,0;7.8241,6.5221,0;3.4748,.0023,0;6.0799,2.5138,0;4.3394,1.5082,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;9.1232,2.7706,0;9.1195,4.27,0;7.821,2.0169,0;6.5191,4.2704,0;.8677,-.9977,0;-.4337,1.2543,0;6.5752,1.6017,0;6.2546,1.0442,0;4.894,3.3992,0;5.5371,3.3985,0;5.535,.6287,0;4.8929,.6266,0;3.8522,2.428,0;4.1746,2.9832,0;
Duplicates	CHEMBL5197412_t0;CHEMBL5197412_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197412_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197412_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197412_t0.sdf