CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07742 (7221)

Formula C₁₄H₁₂F₂N₂O₃S

MW 326.32

InChIKey QASSMVGOSBNFQY-VRGMUVNCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 22

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 2.13

logP 3.7142

PSA 97.64

MR 74.8356

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.582

PM7_Total_Energy_ev -4247.62249

PM7_Electronic_Energy_ev -26101.88367

PM7_Dipole_Debye 2.87241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.213

PM7_LUMO_Energy_ev -1.154

PM7_COSMO_Area_square_ang 314.56

PM7_COSMO_Volue_cubic_ang 345.66

PM7_Electron_Affinity_ev 1.154

PM7_Ionization_Energy_ev 10.213

PM7_Energy_Gap_ev 9.059

PM7_Global_Hardness_ev 4.5295

PM7_Global_Softness_ev 0.22077491996909152

PM7_Chemical_Potential_ev -5.6835

PM7_Electronigativity_ev 5.6835

PM7_Back_Donation_Energy_ev -1.132375

PM7_Electrophilicity_ev 3.5657547466607795

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

SMILES c1cc(c(c(c1)F)F)CNC(=O)c2ccc(cc2)S(=O)(=O)N

Canonical_SMILES O=C(c1ccc(cc1)S(=O)(=O)N)NCc1cccc(c1F)F

InChI 1/C14H12F2N2O3S/c15-12-3-1-2-10(13(12)16)8-18-14(19)9-4-6-11(7-5-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)/f/h18H,17H2

InChI_3D 1S/C14H12F2N2O3S/c15-12-3-1-2-10(13(12)16)8-18-14(19)9-4-6-11(7-5-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)

AuxInfo 1/1/N:1,4,5,2,3,6,7,14,8,9,12,10,11,13,20,21,15,16,17,18,19,22/E:(4,5)(6,7)(20,21)/F:m/E:m/CRV:22.6/rA:34nCCCCCCCCCCCCCCNNOOOFFSHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;s4;d5;d9s10;s6d7;s8;s9;;s13s14;d13;;;s10;s11;s12s15d18d19;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;/rC:;-4.3361,3.4899,0;-3.473,4.9951,0;-.8675,.4975,0;.8675,.4975,0;-5.2081,3.99,0;-4.345,5.4951,0;-3.4729,3.995,0;-.8675,1.5027,0;.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;-6.5819,4.625,0;-5.587,6.36,0;1.735,2.0001,0;0,3.0104,0;-6.0845,5.4925,0;0,-.5,0;-4.3339,2.99,0;-3.0404,5.2457,0;-1.3001,.2469,0;1.3001,.2469,0;-5.6396,3.7374,0;-4.345,5.9951,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-7.3842,5.7387,0;-6.9534,6.49,0;-3.0348,2.2463,0;

Duplicates DB07742

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07742.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07742.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07742.sdf

Formula	C₁₄H₁₂F₂N₂O₃S
MW	326.32
InChIKey	QASSMVGOSBNFQY-VRGMUVNCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	22
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	2.13
logP	3.7142
PSA	97.64
MR	74.8356
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.582
PM7_Total_Energy_ev	-4247.62249
PM7_Electronic_Energy_ev	-26101.88367
PM7_Dipole_Debye	2.87241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.213
PM7_LUMO_Energy_ev	-1.154
PM7_COSMO_Area_square_ang	314.56
PM7_COSMO_Volue_cubic_ang	345.66
PM7_Electron_Affinity_ev	1.154
PM7_Ionization_Energy_ev	10.213
PM7_Energy_Gap_ev	9.059
PM7_Global_Hardness_ev	4.5295
PM7_Global_Softness_ev	0.22077491996909152
PM7_Chemical_Potential_ev	-5.6835
PM7_Electronigativity_ev	5.6835
PM7_Back_Donation_Energy_ev	-1.132375
PM7_Electrophilicity_ev	3.5657547466607795
OPENEYE_Name	~{N}-[(2,3-difluorophenyl)methyl]-4-sulfamoyl-benzamide
SMILES	c1cc(c(c(c1)F)F)CNC(=O)c2ccc(cc2)S(=O)(=O)N
Canonical_SMILES	O=C(c1ccc(cc1)S(=O)(=O)N)NCc1cccc(c1F)F
InChI	1/C14H12F2N2O3S/c15-12-3-1-2-10(13(12)16)8-18-14(19)9-4-6-11(7-5-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)/f/h18H,17H2
InChI_3D	1S/C14H12F2N2O3S/c15-12-3-1-2-10(13(12)16)8-18-14(19)9-4-6-11(7-5-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)
AuxInfo	1/1/N:1,4,5,2,3,6,7,14,8,9,12,10,11,13,20,21,15,16,17,18,19,22/E:(4,5)(6,7)(20,21)/F:m/E:m/CRV:22.6/rA:34nCCCCCCCCCCCCCCNNOOOFFSHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;s2d3;s4;d5;d9s10;s6d7;s8;s9;;s13s14;d13;;;s10;s11;s12s15d18d19;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;/rC:;-4.3361,3.4899,0;-3.473,4.9951,0;-.8675,.4975,0;.8675,.4975,0;-5.2081,3.99,0;-4.345,5.4951,0;-3.4729,3.995,0;-.8675,1.5027,0;.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;-6.5819,4.625,0;-5.587,6.36,0;1.735,2.0001,0;0,3.0104,0;-6.0845,5.4925,0;0,-.5,0;-4.3339,2.99,0;-3.0404,5.2457,0;-1.3001,.2469,0;1.3001,.2469,0;-5.6396,3.7374,0;-4.345,5.9951,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-7.3842,5.7387,0;-6.9534,6.49,0;-3.0348,2.2463,0;
Duplicates	DB07742
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07742.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07742.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07742.sdf