CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192202_p0_t0 (2534570)

Formula C₂₁H₁₈F₃N₅O₄S

MW 493.46

InChIKey BXMLIPHKGULSNL-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

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 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 3.8347

PSA 143.44

MR 128.227

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.80571

PM7_Total_Energy_ev -6504.71196

PM7_Electronic_Energy_ev -49926.76904

PM7_Dipole_Debye 4.58719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.187

PM7_LUMO_Energy_ev -2.143

PM7_COSMO_Area_square_ang 455.17

PM7_COSMO_Volue_cubic_ang 519.58

PM7_Electron_Affinity_ev 2.143

PM7_Ionization_Energy_ev 9.187

PM7_Energy_Gap_ev 7.044

PM7_Global_Hardness_ev 3.522

PM7_Global_Softness_ev 0.2839295854628052

PM7_Chemical_Potential_ev -5.665

PM7_Electronigativity_ev 5.665

PM7_Back_Donation_Energy_ev -0.8805

PM7_Electrophilicity_ev 4.555966070414537

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

SMILES c1ccc(cc1)NC(=O)CN2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])C(F)(F)F

Canonical_SMILES O=C(Nc1ccccc1)CN1CCN(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)/f/h25H

InChI_3D 1S/C21H19F3N5O4S/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)(H,32,33)

AuxInfo 1/1/N:1,2,3,4,5,18,19,16,17,6,7,20,9,10,8,11,15,12,13,14,21,31,32,33,25,22,24,23,26,29,28,27,30,34/E:(2,3)(4,5)(6,7)(8,9)(22,23,24)(32,33)/F:m/E:m/CRV:29.5/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOFFFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6d7;d4s5;s7;s8d11;s8;;;;;s16;s17;s15;s9;s13d14;s14s16s17;s18s19s20;s10s15;s11;s26;d13;d15;d26;s21;s21;s21;s12s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:10.418,6.0204,0;10.4212,5.0203,0;9.5532,6.5226,0;9.5508,4.5175,0;8.6829,6.0198,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;;8.6772,5.0146,0;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8117,3.5144,0;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;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;7.8114,4.5144,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;8.6779,3.0146,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;10.8509,6.2705,0;10.8546,4.7711,0;9.5538,7.0226,0;9.5525,4.0175,0;8.2505,6.2709,0;.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;7.3783,4.7642,0;

Duplicates CHEMBL5192202_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192202_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192202_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192202_p0_t0.sdf

Formula	C₂₁H₁₈F₃N₅O₄S
MW	493.46
InChIKey	BXMLIPHKGULSNL-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
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	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	3.8347
PSA	143.44
MR	128.227
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.80571
PM7_Total_Energy_ev	-6504.71196
PM7_Electronic_Energy_ev	-49926.76904
PM7_Dipole_Debye	4.58719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.187
PM7_LUMO_Energy_ev	-2.143
PM7_COSMO_Area_square_ang	455.17
PM7_COSMO_Volue_cubic_ang	519.58
PM7_Electron_Affinity_ev	2.143
PM7_Ionization_Energy_ev	9.187
PM7_Energy_Gap_ev	7.044
PM7_Global_Hardness_ev	3.522
PM7_Global_Softness_ev	0.2839295854628052
PM7_Chemical_Potential_ev	-5.665
PM7_Electronigativity_ev	5.665
PM7_Back_Donation_Energy_ev	-0.8805
PM7_Electrophilicity_ev	4.555966070414537
OPENEYE_Name	2-[4-[8-nitro-4-oxo-6-(trifluoromethyl)-1,3-benzothiazin-2-yl]piperazin-1-yl]-~{N}-phenyl-acetamide
SMILES	c1ccc(cc1)NC(=O)CN2CCN(CC2)c3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])C(F)(F)F
Canonical_SMILES	O=C(Nc1ccccc1)CN1CCN(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)/f/h25H
InChI_3D	1S/C21H19F3N5O4S/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)(H,32,33)
AuxInfo	1/1/N:1,2,3,4,5,18,19,16,17,6,7,20,9,10,8,11,15,12,13,14,21,31,32,33,25,22,24,23,26,29,28,27,30,34/E:(2,3)(4,5)(6,7)(8,9)(22,23,24)(32,33)/F:m/E:m/CRV:29.5/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOFFFSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s6d7;d4s5;s7;s8d11;s8;;;;;s16;s17;s15;s9;s13d14;s14s16s17;s18s19s20;s10s15;s11;s26;d13;d15;d26;s21;s21;s21;s12s14;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s25;/rC:10.418,6.0204,0;10.4212,5.0203,0;9.5532,6.5226,0;9.5508,4.5175,0;8.6829,6.0198,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;;8.6772,5.0146,0;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;7.8117,3.5144,0;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;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;6.0799,2.5138,0;7.8114,4.5144,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;8.6779,3.0146,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;10.8509,6.2705,0;10.8546,4.7711,0;9.5538,7.0226,0;9.5525,4.0175,0;8.2505,6.2709,0;.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;7.3783,4.7642,0;
Duplicates	CHEMBL5192202_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192202_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192202_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192202_p0_t0.sdf