CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04549 (4856)

Formula C₁₄H₁₁F₃N₂O₃S

MW 344.31

InChIKey AANTYZRUJFNZFI-VNHAUOCNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.8533

PSA 97.64

MR 74.7936

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -199.51672

PM7_Total_Energy_ev -4699.66284

PM7_Electronic_Energy_ev -28408.80115

PM7_Dipole_Debye 4.1201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.327

PM7_LUMO_Energy_ev -1.228

PM7_COSMO_Area_square_ang 321.63

PM7_COSMO_Volue_cubic_ang 354.74

PM7_Electron_Affinity_ev 1.228

PM7_Ionization_Energy_ev 10.327

PM7_Energy_Gap_ev 9.099

PM7_Global_Hardness_ev 4.5495

PM7_Global_Softness_ev 0.21980437410704473

PM7_Chemical_Potential_ev -5.7775

PM7_Electronigativity_ev 5.7775

PM7_Back_Donation_Energy_ev -1.137375

PM7_Electrophilicity_ev 3.6684807396417187

OPENEYE_Name 4-sulfamoyl-~{N}-[(2,3,4-trifluorophenyl)methyl]benzamide

SMILES c1cc(ccc1C(=O)NCc2ccc(c(c2F)F)F)S(=O)(=O)N

Canonical_SMILES O=C(c1ccc(cc1)S(=O)(=O)N)NCc1ccc(c(c1F)F)F

InChI 1/C14H11F3N2O3S/c15-11-6-3-9(12(16)13(11)17)7-19-14(20)8-1-4-10(5-2-8)23(18,21)22/h1-6H,7H2,(H,19,20)(H2,18,21,22)/f/h19H,18H2

InChI_3D 1S/C14H11F3N2O3S/c15-11-6-3-9(12(16)13(11)17)7-19-14(20)8-1-4-10(5-2-8)23(18,21)22/h1-6H,7H2,(H,19,20)(H2,18,21,22)

AuxInfo 1/1/N:1,2,3,5,6,4,14,7,8,12,9,10,11,13,20,21,22,15,16,17,18,19,23/E:(1,2)(4,5)(21,22)/F:m/E:m/CRV:23.6/rA:34nCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHH/rB:;;d3;d1;s2;s1d2;s3;s4;d8;d9s10;s5d6;s7;s8;;s13s14;d13;;;s9;s10;s11;s12s15d18d19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;1.7314,-4.0013,0;1.7357,-5.0013,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-3.5,0;.8659,-5.5052,0;-.0038,-4.0039,0;-.0082,-5.009,0;0,2.0104,0;0,-1,0;.866,-2.5,0;0,4.0104,0;.866,-1.5,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;.8703,-6.5051,0;-.869,-3.5026,0;-.8735,-5.5103,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.164,-3.7506,0;2.1694,-5.25,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-2.5,0;1.366,-2.5,0;-.433,4.2604,0;.433,4.2604,0;1.299,-1.25,0;

Duplicates DB04549

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04549.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04549.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04549.sdf

Formula	C₁₄H₁₁F₃N₂O₃S
MW	344.31
InChIKey	AANTYZRUJFNZFI-VNHAUOCNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.8533
PSA	97.64
MR	74.7936
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-199.51672
PM7_Total_Energy_ev	-4699.66284
PM7_Electronic_Energy_ev	-28408.80115
PM7_Dipole_Debye	4.1201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.327
PM7_LUMO_Energy_ev	-1.228
PM7_COSMO_Area_square_ang	321.63
PM7_COSMO_Volue_cubic_ang	354.74
PM7_Electron_Affinity_ev	1.228
PM7_Ionization_Energy_ev	10.327
PM7_Energy_Gap_ev	9.099
PM7_Global_Hardness_ev	4.5495
PM7_Global_Softness_ev	0.21980437410704473
PM7_Chemical_Potential_ev	-5.7775
PM7_Electronigativity_ev	5.7775
PM7_Back_Donation_Energy_ev	-1.137375
PM7_Electrophilicity_ev	3.6684807396417187
OPENEYE_Name	4-sulfamoyl-~{N}-[(2,3,4-trifluorophenyl)methyl]benzamide
SMILES	c1cc(ccc1C(=O)NCc2ccc(c(c2F)F)F)S(=O)(=O)N
Canonical_SMILES	O=C(c1ccc(cc1)S(=O)(=O)N)NCc1ccc(c(c1F)F)F
InChI	1/C14H11F3N2O3S/c15-11-6-3-9(12(16)13(11)17)7-19-14(20)8-1-4-10(5-2-8)23(18,21)22/h1-6H,7H2,(H,19,20)(H2,18,21,22)/f/h19H,18H2
InChI_3D	1S/C14H11F3N2O3S/c15-11-6-3-9(12(16)13(11)17)7-19-14(20)8-1-4-10(5-2-8)23(18,21)22/h1-6H,7H2,(H,19,20)(H2,18,21,22)
AuxInfo	1/1/N:1,2,3,5,6,4,14,7,8,12,9,10,11,13,20,21,22,15,16,17,18,19,23/E:(1,2)(4,5)(21,22)/F:m/E:m/CRV:23.6/rA:34nCCCCCCCCCCCCCCNNOOOFFFSHHHHHHHHHHH/rB:;;d3;d1;s2;s1d2;s3;s4;d8;d9s10;s5d6;s7;s8;;s13s14;d13;;;s9;s10;s11;s12s15d18d19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;1.7314,-4.0013,0;1.7357,-5.0013,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-3.5,0;.8659,-5.5052,0;-.0038,-4.0039,0;-.0082,-5.009,0;0,2.0104,0;0,-1,0;.866,-2.5,0;0,4.0104,0;.866,-1.5,0;-.866,-1.5,0;-1,3.0104,0;1,3.0104,0;.8703,-6.5051,0;-.869,-3.5026,0;-.8735,-5.5103,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.164,-3.7506,0;2.1694,-5.25,0;-1.3012,1.7514,0;1.3012,1.7514,0;.366,-2.5,0;1.366,-2.5,0;-.433,4.2604,0;.433,4.2604,0;1.299,-1.25,0;
Duplicates	DB04549
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04549.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04549.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04549.sdf