CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188990_t0 (2531010)

Formula C₂₁H₁₅F₃N₆O₄S

MW 504.45

InChIKey LHWITNMSWIUBQT-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.23

logP 3.8397

PSA 160.09

MR 128.954

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.21315

PM7_Total_Energy_ev -6649.62879

PM7_Electronic_Energy_ev -51894.21661

PM7_Dipole_Debye 2.12601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.393

PM7_LUMO_Energy_ev -2.218

PM7_COSMO_Area_square_ang 441.91

PM7_COSMO_Volue_cubic_ang 517.28

PM7_Electron_Affinity_ev 2.218

PM7_Ionization_Energy_ev 9.393

PM7_Energy_Gap_ev 7.175

PM7_Global_Hardness_ev 3.5875

PM7_Global_Softness_ev 0.2787456445993031

PM7_Chemical_Potential_ev -5.8055

PM7_Electronigativity_ev 5.8055

PM7_Back_Donation_Energy_ev -0.896875

PM7_Electrophilicity_ev 4.697397944250871

OPENEYE_Name 2-[4-(1~{H}-indazole-5-carbonyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

SMILES c1cc2c(cc1C(=O)N3CCN(CC3)c4nc(=O)c5cc(cc(c5s4)[N+](=O)[O-])C(F)(F)F)cn[nH]2

Canonical_SMILES O[N](=O)c1cc(cc2c1sc(nc2=O)N1CCN(CC1)C(=O)c1ccc2c(c1)cn[nH]2)C(F)(F)F

InChI 1/C21H15F3N6O4S/c22-21(23,24)13-8-14-17(16(9-13)30(33)34)35-20(26-18(14)31)29-5-3-28(4-6-29)19(32)11-1-2-15-12(7-11)10-25-27-15/h1-2,7-10H,3-6H2,(H,25,27)/f/h27H

InChI_3D 1S/C21H16F3N6O4S/c22-21(23,24)13-8-14-17(16(9-13)30(33)34)35-20(26-18(14)31)29-5-3-28(4-6-29)19(32)11-1-2-15-12(7-11)10-25-27-15/h1-2,7-10H,3-6H2,(H,25,27)(H,33,34)

AuxInfo 1/1/N:1,2,19,20,17,18,3,4,5,6,9,7,10,8,11,12,13,14,16,15,21,32,33,34,22,23,24,26,25,27,29,30,28,31,35/E:(3,4)(5,6)(22,23,24)(33,34)/F:m/E:m/CRV:30.5/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOFFFSHHHHHHHHHHHHHHH/rB:d1;;;;;s3s6;d4;s1d3;s4d5;s2d7;s5;s8d12;s8;;s9;;;s17;s18;s10;d6;s14d15;s11s22;s15s17s18;s16s19s20;s12;s27;d14;d16;d27;s21;s21;s21;s13s15;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:9.3332,2.6415,0;10.2065,2.1428,0;8.4633,1.1389,0;.8679,-.4977,0;0,1.0056,0;9.5351,-.3508,0;9.3269,.6345,0;1.7371,0,0;8.4616,2.1396,0;;10.1996,1.1371,0;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.9458,3.0141,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;-.8653,-.5013,0;10.5366,-.4572,0;3.4748,.0023,0;10.9471,.4623,0;4.3394,1.5082,0;6.0799,2.5138,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;6.9455,4.0141,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;9.3323,3.1415,0;10.6398,2.3923,0;8.0299,.8896,0;.8677,-.9977,0;-.4337,1.2543,0;9.2001,-.722,0;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;11.4363,.5658,0;

Duplicates CHEMBL5188990_t0;CHEMBL5188990_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188990_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188990_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188990_t0.sdf

Formula	C₂₁H₁₅F₃N₆O₄S
MW	504.45
InChIKey	LHWITNMSWIUBQT-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.23
logP	3.8397
PSA	160.09
MR	128.954
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.21315
PM7_Total_Energy_ev	-6649.62879
PM7_Electronic_Energy_ev	-51894.21661
PM7_Dipole_Debye	2.12601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.393
PM7_LUMO_Energy_ev	-2.218
PM7_COSMO_Area_square_ang	441.91
PM7_COSMO_Volue_cubic_ang	517.28
PM7_Electron_Affinity_ev	2.218
PM7_Ionization_Energy_ev	9.393
PM7_Energy_Gap_ev	7.175
PM7_Global_Hardness_ev	3.5875
PM7_Global_Softness_ev	0.2787456445993031
PM7_Chemical_Potential_ev	-5.8055
PM7_Electronigativity_ev	5.8055
PM7_Back_Donation_Energy_ev	-0.896875
PM7_Electrophilicity_ev	4.697397944250871
OPENEYE_Name	2-[4-(1~{H}-indazole-5-carbonyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1cc2c(cc1C(=O)N3CCN(CC3)c4nc(=O)c5cc(cc(c5s4)[N+](=O)[O-])C(F)(F)F)cn[nH]2
Canonical_SMILES	O[N](=O)c1cc(cc2c1sc(nc2=O)N1CCN(CC1)C(=O)c1ccc2c(c1)cn[nH]2)C(F)(F)F
InChI	1/C21H15F3N6O4S/c22-21(23,24)13-8-14-17(16(9-13)30(33)34)35-20(26-18(14)31)29-5-3-28(4-6-29)19(32)11-1-2-15-12(7-11)10-25-27-15/h1-2,7-10H,3-6H2,(H,25,27)/f/h27H
InChI_3D	1S/C21H16F3N6O4S/c22-21(23,24)13-8-14-17(16(9-13)30(33)34)35-20(26-18(14)31)29-5-3-28(4-6-29)19(32)11-1-2-15-12(7-11)10-25-27-15/h1-2,7-10H,3-6H2,(H,25,27)(H,33,34)
AuxInfo	1/1/N:1,2,19,20,17,18,3,4,5,6,9,7,10,8,11,12,13,14,16,15,21,32,33,34,22,23,24,26,25,27,29,30,28,31,35/E:(3,4)(5,6)(22,23,24)(33,34)/F:m/E:m/CRV:30.5/rA:50nCCCCCCCCCCCCCCCCCCCCCNNNNNN+O-OOOFFFSHHHHHHHHHHHHHHH/rB:d1;;;;;s3s6;d4;s1d3;s4d5;s2d7;s5;s8d12;s8;;s9;;;s17;s18;s10;d6;s14d15;s11s22;s15s17s18;s16s19s20;s12;s27;d14;d16;d27;s21;s21;s21;s13s15;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s24;/rC:9.3332,2.6415,0;10.2065,2.1428,0;8.4633,1.1389,0;.8679,-.4977,0;0,1.0056,0;9.5351,-.3508,0;9.3269,.6345,0;1.7371,0,0;8.4616,2.1396,0;;10.1996,1.1371,0;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;6.9458,3.0141,0;4.3363,2.5082,0;5.2042,1.0061,0;5.2066,3.011,0;6.0744,1.5089,0;-.8653,-.5013,0;10.5366,-.4572,0;3.4748,.0023,0;10.9471,.4623,0;4.3394,1.5082,0;6.0799,2.5138,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;6.9455,4.0141,0;1.7339,3.0135,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;9.3323,3.1415,0;10.6398,2.3923,0;8.0299,.8896,0;.8677,-.9977,0;-.4337,1.2543,0;9.2001,-.722,0;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;11.4363,.5658,0;
Duplicates	CHEMBL5188990_t0;CHEMBL5188990_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188990_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188990_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188990_t0.sdf