CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12888 (10659)

Formula C₁₉H₁₅NO₃S

MW 337.39

InChIKey KSGCNXAZROJSNW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 5.5224

PSA 68.55

MR 94.852

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.79838

PM7_Total_Energy_ev -3783.56736

PM7_Electronic_Energy_ev -26702.70338

PM7_Dipole_Debye 6.46853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.007

PM7_LUMO_Energy_ev -1.424

PM7_COSMO_Area_square_ang 342.45

PM7_COSMO_Volue_cubic_ang 373.32

PM7_Electron_Affinity_ev 1.424

PM7_Ionization_Energy_ev 9.007

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -5.2155

PM7_Electronigativity_ev 5.2155

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 3.5871607872873534

OPENEYE_Name 5-ethylsulfonyl-2-(2-naphthyl)-1,3-benzoxazole

SMILES c1ccc2cc(ccc2c1)c3nc4cc(ccc4o3)S(=O)(=O)CC

Canonical_SMILES CCS(=O)(=O)c1ccc2c(c1)nc(o2)c1ccc2c(c1)cccc2

InChI 1/C19H15NO3S/c1-2-24(21,22)16-9-10-18-17(12-16)20-19(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3

InChI_3D 1S/C19H15NO3S/c1-2-24(21,22)16-9-10-18-17(12-16)20-19(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3

AuxInfo 1/0/N:18,19,1,2,3,4,5,6,8,7,9,10,11,12,13,16,14,15,17,20,21,22,23,24/E:(21,22)/CRV:24.6/rA:39nCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;d3s5;d4s9s11;s6d9;s10;s7d14;s8d10;s13;;s18;s14d17;;;s15s17;s16s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;/rC:7.7977,-.3623,0;7.2947,-1.2331,0;7.2952,.5029,0;6.2891,-1.2387,0;5.7926,1.3721,0;4.7877,1.3739,0;.868,1.5138,0;0,1.0058,0;4.7888,-.3708,0;.868,-.4978,0;6.2935,.5066,0;5.7916,-.3649,0;4.2858,.5024,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;-2.5959,-1.5038,0;-1.7306,-1.0025,0;2.6938,-.3125,0;-.3641,-1.3666,0;-1.3666,.3641,0;2.6938,1.3169,0;-.8653,-.5013,0;8.2977,-.3617,0;7.5458,-1.6655,0;7.5454,.9358,0;6.0391,-1.6717,0;6.0427,1.805,0;4.5379,1.807,0;.868,2.0138,0;-.4337,1.2545,0;4.5399,-.8044,0;.8677,-.9978,0;-2.3453,-1.9364,0;-2.8465,-1.0711,0;-3.0286,-1.7544,0;-1.48,-1.4352,0;-1.9812,-.5699,0;

Duplicates DB12888

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12888.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12888.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12888.sdf

Formula	C₁₉H₁₅NO₃S
MW	337.39
InChIKey	KSGCNXAZROJSNW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	5.5224
PSA	68.55
MR	94.852
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.79838
PM7_Total_Energy_ev	-3783.56736
PM7_Electronic_Energy_ev	-26702.70338
PM7_Dipole_Debye	6.46853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.007
PM7_LUMO_Energy_ev	-1.424
PM7_COSMO_Area_square_ang	342.45
PM7_COSMO_Volue_cubic_ang	373.32
PM7_Electron_Affinity_ev	1.424
PM7_Ionization_Energy_ev	9.007
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-5.2155
PM7_Electronigativity_ev	5.2155
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	3.5871607872873534
OPENEYE_Name	5-ethylsulfonyl-2-(2-naphthyl)-1,3-benzoxazole
SMILES	c1ccc2cc(ccc2c1)c3nc4cc(ccc4o3)S(=O)(=O)CC
Canonical_SMILES	CCS(=O)(=O)c1ccc2c(c1)nc(o2)c1ccc2c(c1)cccc2
InChI	1/C19H15NO3S/c1-2-24(21,22)16-9-10-18-17(12-16)20-19(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3
InChI_3D	1S/C19H15NO3S/c1-2-24(21,22)16-9-10-18-17(12-16)20-19(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3
AuxInfo	1/0/N:18,19,1,2,3,4,5,6,8,7,9,10,11,12,13,16,14,15,17,20,21,22,23,24/E:(21,22)/CRV:24.6/rA:39nCCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d7;;;d3s5;d4s9s11;s6d9;s10;s7d14;s8d10;s13;;s18;s14d17;;;s15s17;s16s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s18;s19;s19;/rC:7.7977,-.3623,0;7.2947,-1.2331,0;7.2952,.5029,0;6.2891,-1.2387,0;5.7926,1.3721,0;4.7877,1.3739,0;.868,1.5138,0;0,1.0058,0;4.7888,-.3708,0;.868,-.4978,0;6.2935,.5066,0;5.7916,-.3649,0;4.2858,.5024,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;-2.5959,-1.5038,0;-1.7306,-1.0025,0;2.6938,-.3125,0;-.3641,-1.3666,0;-1.3666,.3641,0;2.6938,1.3169,0;-.8653,-.5013,0;8.2977,-.3617,0;7.5458,-1.6655,0;7.5454,.9358,0;6.0391,-1.6717,0;6.0427,1.805,0;4.5379,1.807,0;.868,2.0138,0;-.4337,1.2545,0;4.5399,-.8044,0;.8677,-.9978,0;-2.3453,-1.9364,0;-2.8465,-1.0711,0;-3.0286,-1.7544,0;-1.48,-1.4352,0;-1.9812,-.5699,0;
Duplicates	DB12888
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12888.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12888.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012750-0000012999/DB12888.sdf