CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07370_p0 (6807)

Formula C₁₅H₂₈N₂O₄S

MW 332.46

InChIKey HXWFEIXEWVGTGU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 51

Rotat_Bonds 11

Unbranched_Chain 9

Chiral_Centers 5

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 0.4729

PSA 121.82

MR 92.7252

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.18651

PM7_Total_Energy_ev -3951.51716

PM7_Electronic_Energy_ev -30048.74796

PM7_Dipole_Debye 1.56265

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 365.32

PM7_COSMO_Volue_cubic_ang 407.04

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 8.274

PM7_Global_Hardness_ev 4.137

PM7_Global_Softness_ev 0.24172105390379503

PM7_Chemical_Potential_ev -5.157

PM7_Electronigativity_ev 5.157

PM7_Back_Donation_Energy_ev -1.03425

PM7_Electrophilicity_ev 3.214243292240754

OPENEYE_Name (3~{Z},5~{S},6~{R},7~{S},8~{R},8~{a}~{S})-3-octylimino-1,5,6,7,8,8~{a}-hexahydrothiazolo[3,4-a]pyridine-5,6,7,8-tetrol

SMILES C1(=NCCCCCCCC)N2C(CS1)C(C(C(C2O)O)O)O

Canonical_SMILES CCCCCCCC/N=C/1SC[C@H]2N1[C@@H](O)[C@H](O)[C@H]([C@@H]2O)O

InChI 1/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3

InChI_3D 1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11-,12+,13-,14+/m1/s1

AuxInfo 1/0/N:8,9,10,11,12,13,14,15,2,3,4,5,6,7,1,16,17,18,19,20,21,22/rA:50cCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;;s8;s9;s10;s11;s12;s13;s14;w1s15;s1s3s7;s4;s5;s6;s7;s1s2;s2;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;s21;/rC:2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;10.8279,-3.9331,0;9.8497,-3.7252,0;8.8716,-3.5172,0;7.8935,-3.3093,0;6.9153,-3.1013,0;5.9372,-2.8933,0;4.959,-2.6854,0;3.9809,-2.4774,0;3.0028,-2.2695,0;1.736,-1.0071,0;-.2595,1.8463,0;-1.7228,-.3072,0;-.5955,-2.6514,0;1.5095,-2.2708,0;3.2858,-.5036,0;2.4905,.7678,0;3.1268,.561,0;1.3023,-.2487,0;1.1901,.8903,0;-.1728,.4692,0;-.4925,-.9194,0;.5468,-1.8869,0;10.9319,-3.4441,0;10.7239,-4.4222,0;11.3169,-4.0371,0;9.7458,-4.2143,0;9.9537,-3.2361,0;8.9756,-3.0282,0;8.7676,-4.0063,0;7.9974,-2.8202,0;7.7895,-3.7983,0;7.0193,-2.6122,0;6.8113,-3.5904,0;6.0412,-2.4043,0;5.8332,-3.3824,0;5.063,-2.1963,0;4.8551,-3.1745,0;3.8769,-2.9665,0;4.0849,-1.9884,0;-.0894,2.3165,0;-2.045,.0752,0;-1.0877,-2.7391,0;2.002,-2.1848,0;

Duplicates DB07370_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07370_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07370_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07370_p0.sdf

Formula	C₁₅H₂₈N₂O₄S
MW	332.46
InChIKey	HXWFEIXEWVGTGU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	51
Rotat_Bonds	11
Unbranched_Chain	9
Chiral_Centers	5
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	0.4729
PSA	121.82
MR	92.7252
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.18651
PM7_Total_Energy_ev	-3951.51716
PM7_Electronic_Energy_ev	-30048.74796
PM7_Dipole_Debye	1.56265
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	365.32
PM7_COSMO_Volue_cubic_ang	407.04
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	8.274
PM7_Global_Hardness_ev	4.137
PM7_Global_Softness_ev	0.24172105390379503
PM7_Chemical_Potential_ev	-5.157
PM7_Electronigativity_ev	5.157
PM7_Back_Donation_Energy_ev	-1.03425
PM7_Electrophilicity_ev	3.214243292240754
OPENEYE_Name	(3~{Z},5~{S},6~{R},7~{S},8~{R},8~{a}~{S})-3-octylimino-1,5,6,7,8,8~{a}-hexahydrothiazolo[3,4-a]pyridine-5,6,7,8-tetrol
SMILES	C1(=NCCCCCCCC)N2C(CS1)C(C(C(C2O)O)O)O
Canonical_SMILES	CCCCCCCC/N=C/1SC[C@H]2N1[C@@H](O)[C@H](O)[C@H]([C@@H]2O)O
InChI	1/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3
InChI_3D	1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11-,12+,13-,14+/m1/s1
AuxInfo	1/0/N:8,9,10,11,12,13,14,15,2,3,4,5,6,7,1,16,17,18,19,20,21,22/rA:50cCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;;s8;s9;s10;s11;s12;s13;s14;w1s15;s1s3s7;s4;s5;s6;s7;s1s2;s2;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s18;s19;s20;s21;/rC:2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;10.8279,-3.9331,0;9.8497,-3.7252,0;8.8716,-3.5172,0;7.8935,-3.3093,0;6.9153,-3.1013,0;5.9372,-2.8933,0;4.959,-2.6854,0;3.9809,-2.4774,0;3.0028,-2.2695,0;1.736,-1.0071,0;-.2595,1.8463,0;-1.7228,-.3072,0;-.5955,-2.6514,0;1.5095,-2.2708,0;3.2858,-.5036,0;2.4905,.7678,0;3.1268,.561,0;1.3023,-.2487,0;1.1901,.8903,0;-.1728,.4692,0;-.4925,-.9194,0;.5468,-1.8869,0;10.9319,-3.4441,0;10.7239,-4.4222,0;11.3169,-4.0371,0;9.7458,-4.2143,0;9.9537,-3.2361,0;8.9756,-3.0282,0;8.7676,-4.0063,0;7.9974,-2.8202,0;7.7895,-3.7983,0;7.0193,-2.6122,0;6.8113,-3.5904,0;6.0412,-2.4043,0;5.8332,-3.3824,0;5.063,-2.1963,0;4.8551,-3.1745,0;3.8769,-2.9665,0;4.0849,-1.9884,0;-.0894,2.3165,0;-2.045,.0752,0;-1.0877,-2.7391,0;2.002,-2.1848,0;
Duplicates	DB07370_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07370_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07370_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07370_p0.sdf