CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02069 (2325)

Formula C₁₄H₁₃FN₂O₃S

MW 308.33

InChIKey ULYMHSXFSKOHGH-QDYITYEQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

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 1.99

logP 3.5751

PSA 97.64

MR 74.8776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -112.9117

PM7_Total_Energy_ev -3795.5509

PM7_Electronic_Energy_ev -23845.0642

PM7_Dipole_Debye 3.73654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.012

PM7_LUMO_Energy_ev -1.074

PM7_COSMO_Area_square_ang 308.34

PM7_COSMO_Volue_cubic_ang 336.68

PM7_Electron_Affinity_ev 1.074

PM7_Ionization_Energy_ev 10.012

PM7_Energy_Gap_ev 8.938

PM7_Global_Hardness_ev 4.469

PM7_Global_Softness_ev 0.22376370552696354

PM7_Chemical_Potential_ev -5.543

PM7_Electronigativity_ev 5.543

PM7_Back_Donation_Energy_ev -1.11725

PM7_Electrophilicity_ev 3.4375530319982097

OPENEYE_Name ~{N}-[(2-fluorophenyl)methyl]-4-sulfamoyl-benzamide

SMILES c1ccc(c(c1)CNC(=O)c2ccc(cc2)S(=O)(=O)N)F

Canonical_SMILES O=C(c1ccc(cc1)S(=O)(=O)N)NCc1ccccc1F

InChI 1/C14H13FN2O3S/c15-13-4-2-1-3-11(13)9-17-14(18)10-5-7-12(8-6-10)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)/f/h17H,16H2

InChI_3D 1S/C14H13FN2O3S/c15-13-4-2-1-3-11(13)9-17-14(18)10-5-7-12(8-6-10)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,14,9,10,12,11,13,20,15,16,17,18,19,21/E:(5,6)(7,8)(19,20)/F:m/E:m/CRV:21.6/rA:34nCCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;s10;;s13s14;d13;;;s11;s12s15d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;/rC:;-.8675,.4975,0;3.473,4.9951,0;4.3361,3.4899,0;.8675,.4975,0;-.8675,1.5027,0;4.345,5.4951,0;5.2081,3.99,0;3.4729,3.995,0;.8675,1.5027,0;0,2.0104,0;5.217,4.9951,0;2.6054,3.4976,0;1.735,2.0001,0;6.952,5.99,0;2.6025,2.4976,0;1.7409,4.0001,0;5.587,6.36,0;6.5819,4.625,0;0,3.0104,0;6.0845,5.4925,0;0,-.5,0;-1.3001,.2469,0;3.0404,5.2457,0;4.3339,2.99,0;1.3001,.2469,0;-1.3012,1.7514,0;4.345,5.9951,0;5.6396,3.7374,0;1.4863,2.4339,0;1.9837,1.5664,0;6.9534,6.49,0;7.3842,5.7387,0;3.0348,2.2463,0;

Duplicates DB02069

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02069.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02069.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02069.sdf

Formula	C₁₄H₁₃FN₂O₃S
MW	308.33
InChIKey	ULYMHSXFSKOHGH-QDYITYEQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
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	1.99
logP	3.5751
PSA	97.64
MR	74.8776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-112.9117
PM7_Total_Energy_ev	-3795.5509
PM7_Electronic_Energy_ev	-23845.0642
PM7_Dipole_Debye	3.73654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.012
PM7_LUMO_Energy_ev	-1.074
PM7_COSMO_Area_square_ang	308.34
PM7_COSMO_Volue_cubic_ang	336.68
PM7_Electron_Affinity_ev	1.074
PM7_Ionization_Energy_ev	10.012
PM7_Energy_Gap_ev	8.938
PM7_Global_Hardness_ev	4.469
PM7_Global_Softness_ev	0.22376370552696354
PM7_Chemical_Potential_ev	-5.543
PM7_Electronigativity_ev	5.543
PM7_Back_Donation_Energy_ev	-1.11725
PM7_Electrophilicity_ev	3.4375530319982097
OPENEYE_Name	~{N}-[(2-fluorophenyl)methyl]-4-sulfamoyl-benzamide
SMILES	c1ccc(c(c1)CNC(=O)c2ccc(cc2)S(=O)(=O)N)F
Canonical_SMILES	O=C(c1ccc(cc1)S(=O)(=O)N)NCc1ccccc1F
InChI	1/C14H13FN2O3S/c15-13-4-2-1-3-11(13)9-17-14(18)10-5-7-12(8-6-10)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)/f/h17H,16H2
InChI_3D	1S/C14H13FN2O3S/c15-13-4-2-1-3-11(13)9-17-14(18)10-5-7-12(8-6-10)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,14,9,10,12,11,13,20,15,16,17,18,19,21/E:(5,6)(7,8)(19,20)/F:m/E:m/CRV:21.6/rA:34nCCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;s9;s10;;s13s14;d13;;;s11;s12s15d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;/rC:;-.8675,.4975,0;3.473,4.9951,0;4.3361,3.4899,0;.8675,.4975,0;-.8675,1.5027,0;4.345,5.4951,0;5.2081,3.99,0;3.4729,3.995,0;.8675,1.5027,0;0,2.0104,0;5.217,4.9951,0;2.6054,3.4976,0;1.735,2.0001,0;6.952,5.99,0;2.6025,2.4976,0;1.7409,4.0001,0;5.587,6.36,0;6.5819,4.625,0;0,3.0104,0;6.0845,5.4925,0;0,-.5,0;-1.3001,.2469,0;3.0404,5.2457,0;4.3339,2.99,0;1.3001,.2469,0;-1.3012,1.7514,0;4.345,5.9951,0;5.6396,3.7374,0;1.4863,2.4339,0;1.9837,1.5664,0;6.9534,6.49,0;7.3842,5.7387,0;3.0348,2.2463,0;
Duplicates	DB02069
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02069.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02069.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02069.sdf