CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196795_t0 (2539625)

Formula C₁₈H₁₄F₃N₃O₄S

MW 425.39

InChIKey XNBUCTKFBGQXLG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 4.3008

PSA 131.33

MR 103.513

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.68947

PM7_Total_Energy_ev -5710.05737

PM7_Electronic_Energy_ev -40899.75612

PM7_Dipole_Debye 5.41912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.347

PM7_LUMO_Energy_ev -2.043

PM7_COSMO_Area_square_ang 386.3

PM7_COSMO_Volue_cubic_ang 443.67

PM7_Electron_Affinity_ev 2.043

PM7_Ionization_Energy_ev 9.347

PM7_Energy_Gap_ev 7.304

PM7_Global_Hardness_ev 3.652

PM7_Global_Softness_ev 0.2738225629791895

PM7_Chemical_Potential_ev -5.695

PM7_Electronigativity_ev 5.695

PM7_Back_Donation_Energy_ev -0.913

PM7_Electrophilicity_ev 4.440447015334064

OPENEYE_Name 2-[4-(2-hydroxyethyl)-~{N}-methyl-anilino]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

SMILES c1cc(ccc1CCO)N(c2nc(=O)c3cc(cc(c3s2)[N+](=O)[O-])C(F)(F)F)C

Canonical_SMILES OCCc1ccc(cc1)N(c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O)C

InChI 1/C18H14F3N3O4S/c1-23(12-4-2-10(3-5-12)6-7-25)17-22-16(26)13-8-11(18(19,20)21)9-14(24(27)28)15(13)29-17/h2-5,8-9,25H,6-7H2,1H3

InChI_3D 1S/C18H15F3N3O4S/c1-23(12-4-2-10(3-5-12)6-7-25)17-22-16(26)13-8-11(18(19,20)21)9-14(24(27)28)15(13)29-17/h2-5,8-9,25H,6-7H2,1H3,(H,27,28)

AuxInfo 1/0/N:15,1,2,3,4,16,17,5,6,8,9,10,7,11,12,13,14,18,26,27,28,19,20,21,25,23,22,24,29/E:(2,3)(4,5)(19,20,21)(27,28)/CRV:24.5/rA:43nCCCCCCCCCCCCCCCCCCNNN+O-OOOFFFSHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s6;s7d11;s7;;;s8;s16;s9;s13d14;s10s14s15;s11;s21;d13;d21;s17;s18;s18;s18;s12s14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s17;s17;s25;/rC:6.0825,-.499,0;6.9495,1.0038,0;5.2118,.0033,0;6.0788,1.5061,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;6.9469,.0038,0;;5.2056,1.0084,0;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;7.8131,-.4959,0;8.6793,-.9957,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;9.5455,-1.4954,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;6.0834,-.999,0;7.3828,1.2533,0;4.7796,-.2481,0;6.0801,2.0061,0;.8677,-.9977,0;-.4337,1.2543,0;3.8391,2.508,0;4.8391,2.5083,0;4.3389,3.0082,0;8.063,-.0629,0;7.5632,-.929,0;8.9291,-.5626,0;8.4294,-1.4288,0;9.9784,-1.2453,0;

Duplicates CHEMBL5196795_t0;CHEMBL5196795_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196795_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196795_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196795_t0.sdf

Formula	C₁₈H₁₄F₃N₃O₄S
MW	425.39
InChIKey	XNBUCTKFBGQXLG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	4.3008
PSA	131.33
MR	103.513
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.68947
PM7_Total_Energy_ev	-5710.05737
PM7_Electronic_Energy_ev	-40899.75612
PM7_Dipole_Debye	5.41912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.347
PM7_LUMO_Energy_ev	-2.043
PM7_COSMO_Area_square_ang	386.3
PM7_COSMO_Volue_cubic_ang	443.67
PM7_Electron_Affinity_ev	2.043
PM7_Ionization_Energy_ev	9.347
PM7_Energy_Gap_ev	7.304
PM7_Global_Hardness_ev	3.652
PM7_Global_Softness_ev	0.2738225629791895
PM7_Chemical_Potential_ev	-5.695
PM7_Electronigativity_ev	5.695
PM7_Back_Donation_Energy_ev	-0.913
PM7_Electrophilicity_ev	4.440447015334064
OPENEYE_Name	2-[4-(2-hydroxyethyl)-~{N}-methyl-anilino]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1cc(ccc1CCO)N(c2nc(=O)c3cc(cc(c3s2)[N+](=O)[O-])C(F)(F)F)C
Canonical_SMILES	OCCc1ccc(cc1)N(c1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O)C
InChI	1/C18H14F3N3O4S/c1-23(12-4-2-10(3-5-12)6-7-25)17-22-16(26)13-8-11(18(19,20)21)9-14(24(27)28)15(13)29-17/h2-5,8-9,25H,6-7H2,1H3
InChI_3D	1S/C18H15F3N3O4S/c1-23(12-4-2-10(3-5-12)6-7-25)17-22-16(26)13-8-11(18(19,20)21)9-14(24(27)28)15(13)29-17/h2-5,8-9,25H,6-7H2,1H3,(H,27,28)
AuxInfo	1/0/N:15,1,2,3,4,16,17,5,6,8,9,10,7,11,12,13,14,18,26,27,28,19,20,21,25,23,22,24,29/E:(2,3)(4,5)(19,20,21)(27,28)/CRV:24.5/rA:43nCCCCCCCCCCCCCCCCCCNNN+O-OOOFFFSHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;s5d6;s3d4;s6;s7d11;s7;;;s8;s16;s9;s13d14;s10s14s15;s11;s21;d13;d21;s17;s18;s18;s18;s12s14;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s17;s17;s25;/rC:6.0825,-.499,0;6.9495,1.0038,0;5.2118,.0033,0;6.0788,1.5061,0;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;6.9469,.0038,0;;5.2056,1.0084,0;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;7.8131,-.4959,0;8.6793,-.9957,0;-.8653,-.5013,0;3.4748,.0023,0;4.3394,1.5082,0;.8679,2.5135,0;.0019,3.0135,0;2.6037,-1.4989,0;1.7339,3.0135,0;9.5455,-1.4954,0;-.364,-1.3666,0;-1.3666,.364,0;-1.7306,-1.0025,0;2.6012,1.5123,0;6.0834,-.999,0;7.3828,1.2533,0;4.7796,-.2481,0;6.0801,2.0061,0;.8677,-.9977,0;-.4337,1.2543,0;3.8391,2.508,0;4.8391,2.5083,0;4.3389,3.0082,0;8.063,-.0629,0;7.5632,-.929,0;8.9291,-.5626,0;8.4294,-1.4288,0;9.9784,-1.2453,0;
Duplicates	CHEMBL5196795_t0;CHEMBL5196795_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196795_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196795_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196795_t0.sdf