CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02429 (2699)

Formula C₁₄H₁₃FN₂O₃S

MW 308.33

InChIKey IXDVPACDZDRCTN-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 1.65

logP 3.5751

PSA 97.64

MR 74.8776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.05476

PM7_Total_Energy_ev -3795.56796

PM7_Electronic_Energy_ev -23543.61056

PM7_Dipole_Debye 4.1607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.96

PM7_LUMO_Energy_ev -1.139

PM7_COSMO_Area_square_ang 311.95

PM7_COSMO_Volue_cubic_ang 336.98

PM7_Electron_Affinity_ev 1.139

PM7_Ionization_Energy_ev 9.96

PM7_Energy_Gap_ev 8.821

PM7_Global_Hardness_ev 4.4105

PM7_Global_Softness_ev 0.22673166307674866

PM7_Chemical_Potential_ev -5.5495

PM7_Electronigativity_ev 5.5495

PM7_Back_Donation_Energy_ev -1.102625

PM7_Electrophilicity_ev 3.491321873937195

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

SMILES c1cc(ccc1C(=O)NCc2ccc(cc2)F)S(=O)(=O)N

Canonical_SMILES Fc1ccc(cc1)CNC(=O)c1ccc(cc1)S(=O)(=O)N

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

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

AuxInfo 1/1/N:3,4,1,2,5,6,7,8,14,10,9,11,12,13,20,15,16,17,18,19,21/E:(1,2)(3,4)(5,6)(7,8)(19,20)/F:m/E:m/CRV:21.6/rA:34nCCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;s10;;s13s14;d13;;;s11;s12s15d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;1.7335,-3.9975,0;-.0015,-3.9975,0;1.7335,-5.0027,0;-.0015,-5.0027,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-3.5,0;.866,-5.5104,0;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;.866,-6.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,-3.7469,0;-.4341,-3.7469,0;2.1673,-5.2514,0;-.4352,-5.2514,0;-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 DB02429

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02429.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02429.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02429.sdf

Formula	C₁₄H₁₃FN₂O₃S
MW	308.33
InChIKey	IXDVPACDZDRCTN-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	1.65
logP	3.5751
PSA	97.64
MR	74.8776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.05476
PM7_Total_Energy_ev	-3795.56796
PM7_Electronic_Energy_ev	-23543.61056
PM7_Dipole_Debye	4.1607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.96
PM7_LUMO_Energy_ev	-1.139
PM7_COSMO_Area_square_ang	311.95
PM7_COSMO_Volue_cubic_ang	336.98
PM7_Electron_Affinity_ev	1.139
PM7_Ionization_Energy_ev	9.96
PM7_Energy_Gap_ev	8.821
PM7_Global_Hardness_ev	4.4105
PM7_Global_Softness_ev	0.22673166307674866
PM7_Chemical_Potential_ev	-5.5495
PM7_Electronigativity_ev	5.5495
PM7_Back_Donation_Energy_ev	-1.102625
PM7_Electrophilicity_ev	3.491321873937195
OPENEYE_Name	~{N}-[(4-fluorophenyl)methyl]-4-sulfamoyl-benzamide
SMILES	c1cc(ccc1C(=O)NCc2ccc(cc2)F)S(=O)(=O)N
Canonical_SMILES	Fc1ccc(cc1)CNC(=O)c1ccc(cc1)S(=O)(=O)N
InChI	1/C14H13FN2O3S/c15-12-5-1-10(2-6-12)9-17-14(18)11-3-7-13(8-4-11)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)/f/h17H,16H2
InChI_3D	1S/C14H13FN2O3S/c15-12-5-1-10(2-6-12)9-17-14(18)11-3-7-13(8-4-11)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)
AuxInfo	1/1/N:3,4,1,2,5,6,7,8,14,10,9,11,12,13,20,15,16,17,18,19,21/E:(1,2)(3,4)(5,6)(7,8)(19,20)/F:m/E:m/CRV:21.6/rA:34nCCCCCCCCCCCCCCNNOOOFSHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;s10;;s13s14;d13;;;s11;s12s15d18d19;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;1.7335,-3.9975,0;-.0015,-3.9975,0;1.7335,-5.0027,0;-.0015,-5.0027,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-3.5,0;.866,-5.5104,0;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;.866,-6.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;2.1662,-3.7469,0;-.4341,-3.7469,0;2.1673,-5.2514,0;-.4352,-5.2514,0;-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	DB02429
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02429.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02429.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02429.sdf