CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192202_p0_t1 (2534571)

Formula C₂₁H₁₉F₃N₅O₄S

MW 494.47

InChIKey BXMLIPHKGULSNL-UVMOMHAANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 4.1575

PSA 140.8

MR 130.77

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.4018

PM7_Total_Energy_ev -6511.67381

PM7_Electronic_Energy_ev -50330.89444

PM7_Dipole_Debye 18.52829

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.949

PM7_LUMO_Energy_ev -4.453

PM7_COSMO_Area_square_ang 455.9

PM7_COSMO_Volue_cubic_ang 523.98

PM7_Electron_Affinity_ev 4.453

PM7_Ionization_Energy_ev 11.949

PM7_Energy_Gap_ev 7.496

PM7_Global_Hardness_ev 3.748

PM7_Global_Softness_ev 0.26680896478121663

PM7_Chemical_Potential_ev -8.201

PM7_Electronigativity_ev 8.201

PM7_Back_Donation_Energy_ev -0.937

PM7_Electrophilicity_ev 8.972305362860192

OPENEYE_Name 2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-ium-1-yl]-~{N}-phenyl-acetamide

SMILES c1ccc(cc1)NC(=O)C[NH+]2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)N(=O)=O)C(F)(F)F

Canonical_SMILES O=C(Nc1ccccc1)C[NH+]1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)N(=O)=O

InChI 1/C21H18F3N5O4S/c22-21(23,24)13-10-15-18(16(11-13)29(32)33)34-20(26-19(15)31)28-8-6-27(7-9-28)12-17(30)25-14-4-2-1-3-5-14/h1-5,10-11H,6-9,12H2,(H,25,30)/p+1/fC21H19F3N5O4S/h25,27H/q+1

InChI_3D 1S/C21H18F3N5O4S/c22-21(23,24)13-10-15-18(16(11-13)29(32)33)34-20(26-19(15)31)28-8-6-27(7-9-28)12-17(30)25-14-4-2-1-3-5-14/h1-5,10-11H,6-9,12H2,(H,25,30)/p+1

AuxInfo 1/1/N:1,2,3,4,5,18,19,16,17,6,7,20,9,10,8,11,15,12,13,14,21,31,32,33,24,22,26,23,25,28,27,29,30,34/E:(2,3)(4,5)(6,7)(8,9)(22,23,24)(32,33)/F:m/E:m/CRV:29.5/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6d7;d4s5;s7;s8d11;s8;;;;;s16;s17;s15;s9;s13d14;s14s16s17;s10s15;s11;s18s19s20;d13;d15;d25;d25;s21;s21;s21;s12s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s26;/rC:7.3935,8.6958,0;8.0402,7.9331,0;6.4085,8.5228,0;7.6985,6.9877,0;6.0669,7.5775,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;;6.7101,6.8051,0;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.0147,5.1001,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;6.6748,4.1596,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;6.3702,5.8647,0;.8679,2.5135,0;6.0799,2.5138,0;2.6037,-1.4989,0;7.9991,5.2759,0;.0019,3.0135,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;7.5634,9.166,0;8.5323,8.0217,0;6.0868,8.9056,0;8.0219,6.6064,0;5.5744,7.491,0;.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;7.145,3.9897,0;6.2046,4.3296,0;5.878,5.7767,0;6.5722,2.4262,0;

Duplicates CHEMBL5192202_p0_t1;CHEMBL5192202_p7_t0;CHEMBL5192202_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192202_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192202_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192202_p0_t1.sdf

Formula	C₂₁H₁₉F₃N₅O₄S
MW	494.47
InChIKey	BXMLIPHKGULSNL-UVMOMHAANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	4.1575
PSA	140.8
MR	130.77
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.4018
PM7_Total_Energy_ev	-6511.67381
PM7_Electronic_Energy_ev	-50330.89444
PM7_Dipole_Debye	18.52829
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.949
PM7_LUMO_Energy_ev	-4.453
PM7_COSMO_Area_square_ang	455.9
PM7_COSMO_Volue_cubic_ang	523.98
PM7_Electron_Affinity_ev	4.453
PM7_Ionization_Energy_ev	11.949
PM7_Energy_Gap_ev	7.496
PM7_Global_Hardness_ev	3.748
PM7_Global_Softness_ev	0.26680896478121663
PM7_Chemical_Potential_ev	-8.201
PM7_Electronigativity_ev	8.201
PM7_Back_Donation_Energy_ev	-0.937
PM7_Electrophilicity_ev	8.972305362860192
OPENEYE_Name	2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-ium-1-yl]-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)NC(=O)C[NH+]2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)N(=O)=O)C(F)(F)F
Canonical_SMILES	O=C(Nc1ccccc1)C[NH+]1CCN(CC1)c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)N(=O)=O
InChI	1/C21H18F3N5O4S/c22-21(23,24)13-10-15-18(16(11-13)29(32)33)34-20(26-19(15)31)28-8-6-27(7-9-28)12-17(30)25-14-4-2-1-3-5-14/h1-5,10-11H,6-9,12H2,(H,25,30)/p+1/fC21H19F3N5O4S/h25,27H/q+1
InChI_3D	1S/C21H18F3N5O4S/c22-21(23,24)13-10-15-18(16(11-13)29(32)33)34-20(26-19(15)31)28-8-6-27(7-9-28)12-17(30)25-14-4-2-1-3-5-14/h1-5,10-11H,6-9,12H2,(H,25,30)/p+1
AuxInfo	1/1/N:1,2,3,4,5,18,19,16,17,6,7,20,9,10,8,11,15,12,13,14,21,31,32,33,24,22,26,23,25,28,27,29,30,34/E:(2,3)(4,5)(6,7)(8,9)(22,23,24)(32,33)/F:m/E:m/CRV:29.5/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOFFFSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6d7;d4s5;s7;s8d11;s8;;;;;s16;s17;s15;s9;s13d14;s14s16s17;s10s15;s11;s18s19s20;d13;d15;d25;d25;s21;s21;s21;s12s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s24;s26;/rC:7.3935,8.6958,0;8.0402,7.9331,0;6.4085,8.5228,0;7.6985,6.9877,0;6.0669,7.5775,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;;6.7101,6.8051,0;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.0147,5.1001,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;6.6748,4.1596,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;6.3702,5.8647,0;.8679,2.5135,0;6.0799,2.5138,0;2.6037,-1.4989,0;7.9991,5.2759,0;.0019,3.0135,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;7.5634,9.166,0;8.5323,8.0217,0;6.0868,8.9056,0;8.0219,6.6064,0;5.5744,7.491,0;.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;7.145,3.9897,0;6.2046,4.3296,0;5.878,5.7767,0;6.5722,2.4262,0;
Duplicates	CHEMBL5192202_p0_t1;CHEMBL5192202_p7_t0;CHEMBL5192202_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192202_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192202_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192202_p0_t1.sdf