CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07636 (7117)

Formula C₁₄H₁₇NO₃S

MW 279.35

InChIKey PJALLUJRPFUWAF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.5381

PSA 95.5

MR 75.7063

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.18545

PM7_Total_Energy_ev -3197.13418

PM7_Electronic_Energy_ev -20796.54829

PM7_Dipole_Debye 2.6884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.573

PM7_LUMO_Energy_ev -2.235

PM7_COSMO_Area_square_ang 310.07

PM7_COSMO_Volue_cubic_ang 333.14

PM7_Electron_Affinity_ev 2.235

PM7_Ionization_Energy_ev 9.573

PM7_Energy_Gap_ev 7.338

PM7_Global_Hardness_ev 3.669

PM7_Global_Softness_ev 0.2725538293813028

PM7_Chemical_Potential_ev -5.904

PM7_Electronigativity_ev 5.904

PM7_Back_Donation_Energy_ev -0.91725

PM7_Electrophilicity_ev 4.750233851185609

OPENEYE_Name 5-heptyl-4-hydroxy-1,3-benzothiazole-6,7-dione

SMILES c1nc2c(s1)C(=O)C(=O)C(=C2O)CCCCCCC

Canonical_SMILES CCCCCCCC1=C(O)c2c(C(=O)C1=O)scn2

InChI 1/C14H17NO3S/c1-2-3-4-5-6-7-9-11(16)10-14(19-8-15-10)13(18)12(9)17/h8,16H,2-7H2,1H3

InChI_3D 1S/C14H17NO3S/c1-2-3-4-5-6-7-9-11(16)10-14(19-8-15-10)13(18)12(9)17/h8,16H,2-7H2,1H3

AuxInfo 1/0/N:8,10,12,14,13,11,9,1,6,2,4,7,5,3,15,18,17,16,19/rA:36nCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;s5s6;;s6;s8;s9;s10;s11;s12s13;d1s2;d5;d7;s4;s1s3;s1;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;/rC:3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-6.0571,-3.5088,0;-.8653,-.5013,0;-5.1918,-3.0075,0;-1.7306,-1.0025,0;-4.3265,-2.5063,0;-2.5959,-1.5038,0;-3.4612,-2.005,0;2.6938,-.3125,0;.868,2.5138,0;-.8675,1.5032,0;.8675,-1.4978,0;2.6938,1.3169,0;3.7858,.5023,0;-6.3077,-3.0761,0;-5.8065,-3.9414,0;-6.4898,-3.7594,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.9412,-3.4402,0;-5.4424,-2.5749,0;-1.9812,-.5699,0;-1.48,-1.4352,0;-4.0759,-2.9389,0;-4.5771,-2.0736,0;-2.8465,-1.0711,0;-2.3453,-1.9364,0;-3.2106,-2.4377,0;-3.7118,-1.5724,0;1.3004,-1.748,0;

Duplicates DB07636

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07636.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07636.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07636.sdf

Formula	C₁₄H₁₇NO₃S
MW	279.35
InChIKey	PJALLUJRPFUWAF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.5381
PSA	95.5
MR	75.7063
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.18545
PM7_Total_Energy_ev	-3197.13418
PM7_Electronic_Energy_ev	-20796.54829
PM7_Dipole_Debye	2.6884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.573
PM7_LUMO_Energy_ev	-2.235
PM7_COSMO_Area_square_ang	310.07
PM7_COSMO_Volue_cubic_ang	333.14
PM7_Electron_Affinity_ev	2.235
PM7_Ionization_Energy_ev	9.573
PM7_Energy_Gap_ev	7.338
PM7_Global_Hardness_ev	3.669
PM7_Global_Softness_ev	0.2725538293813028
PM7_Chemical_Potential_ev	-5.904
PM7_Electronigativity_ev	5.904
PM7_Back_Donation_Energy_ev	-0.91725
PM7_Electrophilicity_ev	4.750233851185609
OPENEYE_Name	5-heptyl-4-hydroxy-1,3-benzothiazole-6,7-dione
SMILES	c1nc2c(s1)C(=O)C(=O)C(=C2O)CCCCCCC
Canonical_SMILES	CCCCCCCC1=C(O)c2c(C(=O)C1=O)scn2
InChI	1/C14H17NO3S/c1-2-3-4-5-6-7-9-11(16)10-14(19-8-15-10)13(18)12(9)17/h8,16H,2-7H2,1H3
InChI_3D	1S/C14H17NO3S/c1-2-3-4-5-6-7-9-11(16)10-14(19-8-15-10)13(18)12(9)17/h8,16H,2-7H2,1H3
AuxInfo	1/0/N:8,10,12,14,13,11,9,1,6,2,4,7,5,3,15,18,17,16,19/rA:36nCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;s5s6;;s6;s8;s9;s10;s11;s12s13;d1s2;d5;d7;s4;s1s3;s1;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s18;/rC:3.2858,.5023,0;1.736,-.0012,0;1.736,1.0058,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-6.0571,-3.5088,0;-.8653,-.5013,0;-5.1918,-3.0075,0;-1.7306,-1.0025,0;-4.3265,-2.5063,0;-2.5959,-1.5038,0;-3.4612,-2.005,0;2.6938,-.3125,0;.868,2.5138,0;-.8675,1.5032,0;.8675,-1.4978,0;2.6938,1.3169,0;3.7858,.5023,0;-6.3077,-3.0761,0;-5.8065,-3.9414,0;-6.4898,-3.7594,0;-.6147,-.9339,0;-1.1159,-.0686,0;-4.9412,-3.4402,0;-5.4424,-2.5749,0;-1.9812,-.5699,0;-1.48,-1.4352,0;-4.0759,-2.9389,0;-4.5771,-2.0736,0;-2.8465,-1.0711,0;-2.3453,-1.9364,0;-3.2106,-2.4377,0;-3.7118,-1.5724,0;1.3004,-1.748,0;
Duplicates	DB07636
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07636.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07636.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07636.sdf