CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00580 (634)

Formula C₁₆H₁₄N₂O₃S

MW 314.36

InChIKey LNPDTQAFDNKSHK-HVXXBKQBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 4.7455

PSA 94.57

MR 83.3354

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.6921

PM7_Total_Energy_ev -3587.20592

PM7_Electronic_Energy_ev -25052.37097

PM7_Dipole_Debye 1.62477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.745

PM7_LUMO_Energy_ev -0.711

PM7_COSMO_Area_square_ang 313.63

PM7_COSMO_Volue_cubic_ang 355.29

PM7_Electron_Affinity_ev 0.711

PM7_Ionization_Energy_ev 9.745

PM7_Energy_Gap_ev 9.034

PM7_Global_Hardness_ev 4.517

PM7_Global_Softness_ev 0.22138587558113793

PM7_Chemical_Potential_ev -5.228

PM7_Electronigativity_ev 5.228

PM7_Back_Donation_Energy_ev -1.12925

PM7_Electrophilicity_ev 3.025457604604826

OPENEYE_Name 4-(5-methyl-3-phenyl-isoxazol-4-yl)benzenesulfonamide

SMILES c1ccc(cc1)c2c(c(on2)C)c3ccc(cc3)S(=O)(=O)N

Canonical_SMILES Cc1onc(c1c1ccc(cc1)S(=O)(=O)N)c1ccccc1

InChI 1/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)/f/h17H2

InChI_3D 1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,8,9,15,10,11,13,12,14,18,17,19,20,21,22/E:(3,4)(5,6)(7,8)(9,10)(19,20)/F:m/E:m/CRV:22.6/rA:36nCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s10;s8d9;s11s12;d12;s15;d14;;;;s15s17;s13s18d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s18;s18;/rC:3.2081,-3.0449,0;2.2138,-3.1511,0;3.6186,-2.133,0;1.6239,-2.3372,0;3.0288,-1.3191,0;-.1806,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.512,0;-.5888,-.8082,0;2.0284,-1.417,0;;-1.7727,-2.4331,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;1.3133,.9518,0;-2.9504,-4.0496,0;-1.5533,-3.8302,0;-3.1698,-2.6525,0;.5008,1.5426,0;-2.3615,-3.2414,0;3.5015,-3.4498,0;2.0105,-3.6079,0;4.116,-2.0821,0;1.1267,-2.3903,0;3.234,-.8631,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-2.7476,-4.5067,0;-3.4475,-3.9967,0;

Duplicates DB00580

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00580.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00580.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00580.sdf

Formula	C₁₆H₁₄N₂O₃S
MW	314.36
InChIKey	LNPDTQAFDNKSHK-HVXXBKQBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	4.7455
PSA	94.57
MR	83.3354
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.6921
PM7_Total_Energy_ev	-3587.20592
PM7_Electronic_Energy_ev	-25052.37097
PM7_Dipole_Debye	1.62477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.745
PM7_LUMO_Energy_ev	-0.711
PM7_COSMO_Area_square_ang	313.63
PM7_COSMO_Volue_cubic_ang	355.29
PM7_Electron_Affinity_ev	0.711
PM7_Ionization_Energy_ev	9.745
PM7_Energy_Gap_ev	9.034
PM7_Global_Hardness_ev	4.517
PM7_Global_Softness_ev	0.22138587558113793
PM7_Chemical_Potential_ev	-5.228
PM7_Electronigativity_ev	5.228
PM7_Back_Donation_Energy_ev	-1.12925
PM7_Electrophilicity_ev	3.025457604604826
OPENEYE_Name	4-(5-methyl-3-phenyl-isoxazol-4-yl)benzenesulfonamide
SMILES	c1ccc(cc1)c2c(c(on2)C)c3ccc(cc3)S(=O)(=O)N
Canonical_SMILES	Cc1onc(c1c1ccc(cc1)S(=O)(=O)N)c1ccccc1
InChI	1/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)/f/h17H2
InChI_3D	1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,8,9,15,10,11,13,12,14,18,17,19,20,21,22/E:(3,4)(5,6)(7,8)(9,10)(19,20)/F:m/E:m/CRV:22.6/rA:36nCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s10;s8d9;s11s12;d12;s15;d14;;;;s15s17;s13s18d19d20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s18;s18;/rC:3.2081,-3.0449,0;2.2138,-3.1511,0;3.6186,-2.133,0;1.6239,-2.3372,0;3.0288,-1.3191,0;-.1806,-1.7212,0;-1.583,-.6995,0;-.7726,-2.5336,0;-2.1749,-1.512,0;-.5888,-.8082,0;2.0284,-1.417,0;;-1.7727,-2.4331,0;1.0015,0,0;-.3065,.9518,0;-1.2577,1.2604,0;1.3133,.9518,0;-2.9504,-4.0496,0;-1.5533,-3.8302,0;-3.1698,-2.6525,0;.5008,1.5426,0;-2.3615,-3.2414,0;3.5015,-3.4498,0;2.0105,-3.6079,0;4.116,-2.0821,0;1.1267,-2.3903,0;3.234,-.8631,0;.3166,-1.7734,0;-1.7851,-.2422,0;-.5684,-2.9901,0;-2.6719,-1.4576,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-2.7476,-4.5067,0;-3.4475,-3.9967,0;
Duplicates	DB00580
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00580.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00580.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00580.sdf