CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03039 (3316)

Formula C₁₄H₁₂F₂N₂O₃S

MW 326.32

InChIKey KEGUALXMKQVDIO-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 -158.15409

PM7_Total_Energy_ev -4247.69097

PM7_Electronic_Energy_ev -26073.81213

PM7_Dipole_Debye 5.0978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.156

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 315.37

PM7_COSMO_Volue_cubic_ang 346.23

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 10.156

PM7_Energy_Gap_ev 9.016

PM7_Global_Hardness_ev 4.508

PM7_Global_Softness_ev 0.22182786157941436

PM7_Chemical_Potential_ev -5.648

PM7_Electronigativity_ev 5.648

PM7_Back_Donation_Energy_ev -1.127

PM7_Electrophilicity_ev 3.5381437444543034

OPENEYE_Name ~{N}-[(2,5-difluorophenyl)methyl]-4-sulfamoyl-benzamide

SMILES c1cc(ccc1C(=O)NCc2cc(ccc2F)F)S(=O)(=O)N

Canonical_SMILES Fc1ccc(c(c1)CNC(=O)c1ccc(cc1)S(=O)(=O)N)F

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

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

AuxInfo 1/1/N:1,2,3,5,6,4,7,14,8,9,10,12,11,13,20,21,15,16,17,18,19,22/E:(1,2)(4,5)(20,21)/F:m/E:m/CRV:22.6/rA:34nCCCCCCCCCCCCCCNNOOOFFSHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d7;s4d9;s5d6;s8;s9;;s13s14;d13;;;s10;s11;s12s15d18d19;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;.875,-5.5051,0;.003,-5.0051,0;-.8675,1.5027,0;.8675,1.5027,0;1.738,-4,0;;.866,-3.5,0;1.7381,-5.0001,0;-.0059,-4,0;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;2.6056,-5.4975,0;-.8734,-3.5026,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.8772,-6.0051,0;-.4286,-5.2577,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1707,-3.7494,0;.366,-2.5,0;1.366,-2.5,0;-.433,4.2604,0;.433,4.2604,0;1.299,-1.25,0;

Duplicates DB03039

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03039.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03039.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03039.sdf

Formula	C₁₄H₁₂F₂N₂O₃S
MW	326.32
InChIKey	KEGUALXMKQVDIO-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	-158.15409
PM7_Total_Energy_ev	-4247.69097
PM7_Electronic_Energy_ev	-26073.81213
PM7_Dipole_Debye	5.0978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.156
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	315.37
PM7_COSMO_Volue_cubic_ang	346.23
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	10.156
PM7_Energy_Gap_ev	9.016
PM7_Global_Hardness_ev	4.508
PM7_Global_Softness_ev	0.22182786157941436
PM7_Chemical_Potential_ev	-5.648
PM7_Electronigativity_ev	5.648
PM7_Back_Donation_Energy_ev	-1.127
PM7_Electrophilicity_ev	3.5381437444543034
OPENEYE_Name	~{N}-[(2,5-difluorophenyl)methyl]-4-sulfamoyl-benzamide
SMILES	c1cc(ccc1C(=O)NCc2cc(ccc2F)F)S(=O)(=O)N
Canonical_SMILES	Fc1ccc(c(c1)CNC(=O)c1ccc(cc1)S(=O)(=O)N)F
InChI	1/C14H12F2N2O3S/c15-11-3-6-13(16)10(7-11)8-18-14(19)9-1-4-12(5-2-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)/f/h18H,17H2
InChI_3D	1S/C14H12F2N2O3S/c15-11-3-6-13(16)10(7-11)8-18-14(19)9-1-4-12(5-2-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)
AuxInfo	1/1/N:1,2,3,5,6,4,7,14,8,9,10,12,11,13,20,21,15,16,17,18,19,22/E:(1,2)(4,5)(20,21)/F:m/E:m/CRV:22.6/rA:34nCCCCCCCCCCCCCCNNOOOFFSHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s7;s3d7;s4d9;s5d6;s8;s9;;s13s14;d13;;;s10;s11;s12s15d18d19;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;.875,-5.5051,0;.003,-5.0051,0;-.8675,1.5027,0;.8675,1.5027,0;1.738,-4,0;;.866,-3.5,0;1.7381,-5.0001,0;-.0059,-4,0;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;2.6056,-5.4975,0;-.8734,-3.5026,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;.8772,-6.0051,0;-.4286,-5.2577,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1707,-3.7494,0;.366,-2.5,0;1.366,-2.5,0;-.433,4.2604,0;.433,4.2604,0;1.299,-1.25,0;
Duplicates	DB03039
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03039.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03039.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03039.sdf