CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188992_t0 (2531012)

Formula C₁₈H₁₀ClF₃N₆O₃S

MW 482.83

InChIKey XUEBNDANNKVYIT-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 4.9173

PSA 150.6

MR 111.853

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.64724

PM7_Total_Energy_ev -6184.68121

PM7_Electronic_Energy_ev -42939.87038

PM7_Dipole_Debye 6.97443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.95

PM7_LUMO_Energy_ev -2.069

PM7_COSMO_Area_square_ang 430.12

PM7_COSMO_Volue_cubic_ang 477.53

PM7_Electron_Affinity_ev 2.069

PM7_Ionization_Energy_ev 9.95

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -6.0095

PM7_Electronigativity_ev 6.0095

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 4.582424850907246

OPENEYE_Name 2-[[1-(4-chlorophenyl)triazol-4-yl]methylamino]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

SMILES c1cc(ccc1n2cc(nn2)CNc3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])C(F)(F)F)Cl

Canonical_SMILES Clc1ccc(cc1)n1nnc(c1)CNc1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O

InChI 1/C18H10ClF3N6O3S/c19-10-1-3-12(4-2-10)27-8-11(25-26-27)7-23-17-24-16(29)13-5-9(18(20,21)22)6-14(28(30)31)15(13)32-17/h1-6,8H,7H2,(H,23,24,29)/f/h23H

InChI_3D 1S/C18H11ClF3N6O3S/c19-10-1-3-12(4-2-10)27-8-11(25-26-27)7-23-17-24-16(29)13-5-9(18(20,21)22)6-14(28(30)31)15(13)32-17/h1-6,8H,7H2,(H,30,31)(H,23,24,29)

AuxInfo 1/1/N:3,4,1,2,5,6,17,7,9,13,14,10,8,11,12,15,16,18,32,28,29,30,23,21,19,20,22,24,26,25,27,31/E:(1,2)(3,4)(20,21,22)(30,31)/F:m/E:m/CRV:28.5/rA:42nCCCCCCCCCCCCCCCCCCNNNNNN+O-OOFFFSClHHHHHHHHHH/rB:;d1;s2;;;;d5;s5d6;s1d2;s6;s8d11;s3d4;d7;s8;;s14;s9;s14;d19;s15d16;s7s10s20;s16s17;s11;s24;d15;d24;s18;s18;s18;s12s16;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s23;/rC:2.2504,5.7463,0;3.6509,6.7705,0;1.657,6.5577,0;3.0575,7.5819,0;.8679,-.4977,0;0,1.0056,0;3.5304,4.0967,0;1.7371,0,0;;3.2443,5.8569,0;.8679,1.5135,0;1.7358,1.0056,0;2.0575,7.4796,0;4.3387,3.5082,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;-.8653,-.5013,0;5.148,4.0982,0;4.8393,5.0509,0;3.4748,.0023,0;3.8347,5.0497,0;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;1.4672,8.2867,0;2.0492,5.2886,0;4.148,6.8237,0;1.1601,6.5024,0;3.2607,8.0387,0;.8677,-.9977,0;-.4337,1.2543,0;3.0552,3.9412,0;4.8391,2.5083,0;3.8391,2.508,0;4.7725,1.2583,0;

Duplicates CHEMBL5188992_t0;CHEMBL5188992_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188992_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188992_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188992_t0.sdf

Formula	C₁₈H₁₀ClF₃N₆O₃S
MW	482.83
InChIKey	XUEBNDANNKVYIT-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	4.9173
PSA	150.6
MR	111.853
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.64724
PM7_Total_Energy_ev	-6184.68121
PM7_Electronic_Energy_ev	-42939.87038
PM7_Dipole_Debye	6.97443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.95
PM7_LUMO_Energy_ev	-2.069
PM7_COSMO_Area_square_ang	430.12
PM7_COSMO_Volue_cubic_ang	477.53
PM7_Electron_Affinity_ev	2.069
PM7_Ionization_Energy_ev	9.95
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-6.0095
PM7_Electronigativity_ev	6.0095
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	4.582424850907246
OPENEYE_Name	2-[[1-(4-chlorophenyl)triazol-4-yl]methylamino]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
SMILES	c1cc(ccc1n2cc(nn2)CNc3nc(=O)c4cc(cc(c4s3)[N+](=O)[O-])C(F)(F)F)Cl
Canonical_SMILES	Clc1ccc(cc1)n1nnc(c1)CNc1nc(=O)c2c(s1)c(cc(c2)C(F)(F)F)[N](=O)O
InChI	1/C18H10ClF3N6O3S/c19-10-1-3-12(4-2-10)27-8-11(25-26-27)7-23-17-24-16(29)13-5-9(18(20,21)22)6-14(28(30)31)15(13)32-17/h1-6,8H,7H2,(H,23,24,29)/f/h23H
InChI_3D	1S/C18H11ClF3N6O3S/c19-10-1-3-12(4-2-10)27-8-11(25-26-27)7-23-17-24-16(29)13-5-9(18(20,21)22)6-14(28(30)31)15(13)32-17/h1-6,8H,7H2,(H,30,31)(H,23,24,29)
AuxInfo	1/1/N:3,4,1,2,5,6,17,7,9,13,14,10,8,11,12,15,16,18,32,28,29,30,23,21,19,20,22,24,26,25,27,31/E:(1,2)(3,4)(20,21,22)(30,31)/F:m/E:m/CRV:28.5/rA:42nCCCCCCCCCCCCCCCCCCNNNNNN+O-OOFFFSClHHHHHHHHHH/rB:;d1;s2;;;;d5;s5d6;s1d2;s6;s8d11;s3d4;d7;s8;;s14;s9;s14;d19;s15d16;s7s10s20;s16s17;s11;s24;d15;d24;s18;s18;s18;s12s16;s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s23;/rC:2.2504,5.7463,0;3.6509,6.7705,0;1.657,6.5577,0;3.0575,7.5819,0;.8679,-.4977,0;0,1.0056,0;3.5304,4.0967,0;1.7371,0,0;;3.2443,5.8569,0;.8679,1.5135,0;1.7358,1.0056,0;2.0575,7.4796,0;4.3387,3.5082,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3391,2.5082,0;-.8653,-.5013,0;5.148,4.0982,0;4.8393,5.0509,0;3.4748,.0023,0;3.8347,5.0497,0;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;1.4672,8.2867,0;2.0492,5.2886,0;4.148,6.8237,0;1.1601,6.5024,0;3.2607,8.0387,0;.8677,-.9977,0;-.4337,1.2543,0;3.0552,3.9412,0;4.8391,2.5083,0;3.8391,2.508,0;4.7725,1.2583,0;
Duplicates	CHEMBL5188992_t0;CHEMBL5188992_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188992_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188992_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188992_t0.sdf