CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04799_t0 (5130)

Formula C₁₈H₂₅NO₃S

MW 335.46

InChIKey QCWGBMWYLYKEIU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 11

Unbranched_Chain 11

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 4.26

logP 5.2551

PSA 95.5

MR 94.3638

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.35576

PM7_Total_Energy_ev -3797.09531

PM7_Electronic_Energy_ev -26946.60835

PM7_Dipole_Debye 3.38014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.933

PM7_LUMO_Energy_ev -2.399

PM7_COSMO_Area_square_ang 390.91

PM7_COSMO_Volue_cubic_ang 420.14

PM7_Electron_Affinity_ev 2.399

PM7_Ionization_Energy_ev 9.933

PM7_Energy_Gap_ev 7.534

PM7_Global_Hardness_ev 3.767

PM7_Global_Softness_ev 0.2654632333421821

PM7_Chemical_Potential_ev -6.166

PM7_Electronigativity_ev 6.166

PM7_Back_Donation_Energy_ev -0.94175

PM7_Electrophilicity_ev 5.04639713299708

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

SMILES c1nc2c(s1)C(=O)C(=C(C2=O)CCCCCCCCCCC)O

Canonical_SMILES CCCCCCCCCCCC1=C(O)C(=O)c2c(C1=O)ncs2

InChI 1/C18H25NO3S/c1-2-3-4-5-6-7-8-9-10-11-13-15(20)14-18(23-12-19-14)17(22)16(13)21/h12,21H,2-11H2,1H3

InChI_3D 1S/C18H25NO3S/c1-2-3-4-5-6-7-8-9-10-11-13-15(20)14-18(23-12-19-14)17(22)16(13)21/h12,21H,2-11H2,1H3

AuxInfo 1/0/N:8,10,12,14,16,18,17,15,13,11,9,1,6,2,4,7,5,3,19,20,22,21,23/rA:48nCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;s4;s5d6;;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d1s2;d4;d5;s7;s1s3;s1;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;/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;-9.5183,-5.5138,0;-.8653,-.5013,0;-8.653,-5.0125,0;-1.7306,-1.0025,0;-7.7877,-4.5113,0;-2.5959,-1.5038,0;-6.9224,-4.01,0;-3.4612,-2.005,0;-6.0571,-3.5088,0;-4.3265,-2.5063,0;-5.1918,-3.0075,0;2.6938,-.3125,0;.8675,-1.4978,0;.868,2.5138,0;-.8675,1.5032,0;2.6938,1.3169,0;3.7858,.5023,0;-9.7689,-5.0811,0;-9.2677,-5.9464,0;-9.951,-5.7644,0;-.6147,-.9339,0;-1.1159,-.0686,0;-8.4024,-5.4452,0;-8.9036,-4.5799,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-7.5371,-4.9439,0;-8.0383,-4.0786,0;-2.3453,-1.9364,0;-2.8465,-1.0711,0;-6.6718,-4.4427,0;-7.173,-3.5774,0;-3.7118,-1.5724,0;-3.2106,-2.4377,0;-5.8065,-3.9414,0;-6.3077,-3.0761,0;-4.5771,-2.0736,0;-4.0759,-2.9389,0;-4.9412,-3.4402,0;-5.4424,-2.5749,0;-1.2998,1.252,0;

Duplicates DB04799_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04799_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04799_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04799_t0.sdf

Formula	C₁₈H₂₅NO₃S
MW	335.46
InChIKey	QCWGBMWYLYKEIU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	11
Unbranched_Chain	11
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	4.26
logP	5.2551
PSA	95.5
MR	94.3638
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.35576
PM7_Total_Energy_ev	-3797.09531
PM7_Electronic_Energy_ev	-26946.60835
PM7_Dipole_Debye	3.38014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.933
PM7_LUMO_Energy_ev	-2.399
PM7_COSMO_Area_square_ang	390.91
PM7_COSMO_Volue_cubic_ang	420.14
PM7_Electron_Affinity_ev	2.399
PM7_Ionization_Energy_ev	9.933
PM7_Energy_Gap_ev	7.534
PM7_Global_Hardness_ev	3.767
PM7_Global_Softness_ev	0.2654632333421821
PM7_Chemical_Potential_ev	-6.166
PM7_Electronigativity_ev	6.166
PM7_Back_Donation_Energy_ev	-0.94175
PM7_Electrophilicity_ev	5.04639713299708
OPENEYE_Name	6-hydroxy-5-undecyl-1,3-benzothiazole-4,7-dione
SMILES	c1nc2c(s1)C(=O)C(=C(C2=O)CCCCCCCCCCC)O
Canonical_SMILES	CCCCCCCCCCCC1=C(O)C(=O)c2c(C1=O)ncs2
InChI	1/C18H25NO3S/c1-2-3-4-5-6-7-8-9-10-11-13-15(20)14-18(23-12-19-14)17(22)16(13)21/h12,21H,2-11H2,1H3
InChI_3D	1S/C18H25NO3S/c1-2-3-4-5-6-7-8-9-10-11-13-15(20)14-18(23-12-19-14)17(22)16(13)21/h12,21H,2-11H2,1H3
AuxInfo	1/0/N:8,10,12,14,16,18,17,15,13,11,9,1,6,2,4,7,5,3,19,20,22,21,23/rA:48nCCCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;s4;s5d6;;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;d1s2;d4;d5;s7;s1s3;s1;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s22;/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;-9.5183,-5.5138,0;-.8653,-.5013,0;-8.653,-5.0125,0;-1.7306,-1.0025,0;-7.7877,-4.5113,0;-2.5959,-1.5038,0;-6.9224,-4.01,0;-3.4612,-2.005,0;-6.0571,-3.5088,0;-4.3265,-2.5063,0;-5.1918,-3.0075,0;2.6938,-.3125,0;.8675,-1.4978,0;.868,2.5138,0;-.8675,1.5032,0;2.6938,1.3169,0;3.7858,.5023,0;-9.7689,-5.0811,0;-9.2677,-5.9464,0;-9.951,-5.7644,0;-.6147,-.9339,0;-1.1159,-.0686,0;-8.4024,-5.4452,0;-8.9036,-4.5799,0;-1.48,-1.4352,0;-1.9812,-.5699,0;-7.5371,-4.9439,0;-8.0383,-4.0786,0;-2.3453,-1.9364,0;-2.8465,-1.0711,0;-6.6718,-4.4427,0;-7.173,-3.5774,0;-3.7118,-1.5724,0;-3.2106,-2.4377,0;-5.8065,-3.9414,0;-6.3077,-3.0761,0;-4.5771,-2.0736,0;-4.0759,-2.9389,0;-4.9412,-3.4402,0;-5.4424,-2.5749,0;-1.2998,1.252,0;
Duplicates	DB04799_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04799_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04799_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04799_t0.sdf