CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07544 (7006)

Formula C₁₆H₁₀ClF₃N₂O₄S

MW 418.78

InChIKey ZLQBZYKAQQWOTK-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 5.5909

PSA 96.79

MR 89.8319

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.21938

PM7_Total_Energy_ev -5492.27081

PM7_Electronic_Energy_ev -36884.94797

PM7_Dipole_Debye 6.48187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.634

PM7_LUMO_Energy_ev -1.432

PM7_COSMO_Area_square_ang 365.11

PM7_COSMO_Volue_cubic_ang 407.13

PM7_Electron_Affinity_ev 1.432

PM7_Ionization_Energy_ev 9.634

PM7_Energy_Gap_ev 8.202

PM7_Global_Hardness_ev 4.101

PM7_Global_Softness_ev 0.24384296513045597

PM7_Chemical_Potential_ev -5.533

PM7_Electronigativity_ev 5.533

PM7_Back_Donation_Energy_ev -1.02525

PM7_Electrophilicity_ev 3.732515118263838

OPENEYE_Name 5-chloro-~{N}'-[2-(trifluoromethyl)phenyl]sulfonyl-benzofuran-2-carbohydrazide

SMILES c1ccc(c(c1)C(F)(F)F)S(=O)(=O)NNC(=O)c2cc3cc(ccc3o2)Cl

Canonical_SMILES Clc1ccc2c(c1)cc(o2)C(=O)NNS(=O)(=O)c1ccccc1C(F)(F)F

InChI 1/C16H10ClF3N2O4S/c17-10-5-6-12-9(7-10)8-13(26-12)15(23)21-22-27(24,25)14-4-2-1-3-11(14)16(18,19)20/h1-8,22H,(H,21,23)/f/h21H

InChI_3D 1S/C16H10ClF3N2O4S/c17-10-5-6-12-9(7-10)8-13(26-12)15(23)21-22-27(24,25)14-4-2-1-3-11(14)16(18,19)20/h1-8,22H,(H,21,23)

AuxInfo 1/1/N:1,2,3,5,6,4,7,8,9,13,10,11,14,12,15,16,27,23,24,25,17,18,19,20,21,22,26/E:(18,19,20)(24,25)/F:m/E:m/CRV:27.6/rA:37nCCCCCCCCCCCCCCCCNNOOOOFFFSClHHHHHHHHHH/rB:d1;s1;;s2;d4;;;s7s8;d3;s4d9;d5s10;s6d7;d8;s14;s10;s15;s17;d15;;;s11s14;s16;s16;s16;s12s18d20d21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;/rC:8.1657,5.4912,0;8.6683,4.6267,0;7.1657,5.4941,0;.868,1.5138,0;8.1657,3.7561,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;6.6631,4.6235,0;1.736,1.0058,0;7.1606,3.7501,0;;3.2858,.5023,0;4.2858,.5024,0;4.9131,4.6286,0;4.7857,1.3684,0;5.7857,1.3685,0;4.7859,-.3636,0;7.1518,1.7346,0;5.4196,2.7345,0;2.6938,1.3169,0;4.9102,3.6286,0;4.916,5.6286,0;3.9131,4.6315,0;6.2857,2.2345,0;-.8653,-.5013,0;8.4157,5.9243,0;9.1683,4.6274,0;6.9163,5.9274,0;.868,2.0138,0;8.417,3.3239,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;4.5357,1.8014,0;6.0358,.9355,0;

Duplicates DB07544

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07544.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07544.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07544.sdf

Formula	C₁₆H₁₀ClF₃N₂O₄S
MW	418.78
InChIKey	ZLQBZYKAQQWOTK-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	5.5909
PSA	96.79
MR	89.8319
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.21938
PM7_Total_Energy_ev	-5492.27081
PM7_Electronic_Energy_ev	-36884.94797
PM7_Dipole_Debye	6.48187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.634
PM7_LUMO_Energy_ev	-1.432
PM7_COSMO_Area_square_ang	365.11
PM7_COSMO_Volue_cubic_ang	407.13
PM7_Electron_Affinity_ev	1.432
PM7_Ionization_Energy_ev	9.634
PM7_Energy_Gap_ev	8.202
PM7_Global_Hardness_ev	4.101
PM7_Global_Softness_ev	0.24384296513045597
PM7_Chemical_Potential_ev	-5.533
PM7_Electronigativity_ev	5.533
PM7_Back_Donation_Energy_ev	-1.02525
PM7_Electrophilicity_ev	3.732515118263838
OPENEYE_Name	5-chloro-~{N}'-[2-(trifluoromethyl)phenyl]sulfonyl-benzofuran-2-carbohydrazide
SMILES	c1ccc(c(c1)C(F)(F)F)S(=O)(=O)NNC(=O)c2cc3cc(ccc3o2)Cl
Canonical_SMILES	Clc1ccc2c(c1)cc(o2)C(=O)NNS(=O)(=O)c1ccccc1C(F)(F)F
InChI	1/C16H10ClF3N2O4S/c17-10-5-6-12-9(7-10)8-13(26-12)15(23)21-22-27(24,25)14-4-2-1-3-11(14)16(18,19)20/h1-8,22H,(H,21,23)/f/h21H
InChI_3D	1S/C16H10ClF3N2O4S/c17-10-5-6-12-9(7-10)8-13(26-12)15(23)21-22-27(24,25)14-4-2-1-3-11(14)16(18,19)20/h1-8,22H,(H,21,23)
AuxInfo	1/1/N:1,2,3,5,6,4,7,8,9,13,10,11,14,12,15,16,27,23,24,25,17,18,19,20,21,22,26/E:(18,19,20)(24,25)/F:m/E:m/CRV:27.6/rA:37nCCCCCCCCCCCCCCCCNNOOOOFFFSClHHHHHHHHHH/rB:d1;s1;;s2;d4;;;s7s8;d3;s4d9;d5s10;s6d7;d8;s14;s10;s15;s17;d15;;;s11s14;s16;s16;s16;s12s18d20d21;s13;s1;s2;s3;s4;s5;s6;s7;s8;s17;s18;/rC:8.1657,5.4912,0;8.6683,4.6267,0;7.1657,5.4941,0;.868,1.5138,0;8.1657,3.7561,0;0,1.0058,0;.868,-.4978,0;2.6938,-.3125,0;1.736,-.0012,0;6.6631,4.6235,0;1.736,1.0058,0;7.1606,3.7501,0;;3.2858,.5023,0;4.2858,.5024,0;4.9131,4.6286,0;4.7857,1.3684,0;5.7857,1.3685,0;4.7859,-.3636,0;7.1518,1.7346,0;5.4196,2.7345,0;2.6938,1.3169,0;4.9102,3.6286,0;4.916,5.6286,0;3.9131,4.6315,0;6.2857,2.2345,0;-.8653,-.5013,0;8.4157,5.9243,0;9.1683,4.6274,0;6.9163,5.9274,0;.868,2.0138,0;8.417,3.3239,0;-.4337,1.2545,0;.8677,-.9978,0;2.8483,-.788,0;4.5357,1.8014,0;6.0358,.9355,0;
Duplicates	DB07544
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07544.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07544.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07544.sdf