CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16950_p0 (13235)

Formula C₁₈H₂₆N₂OS

MW 318.48

InChIKey HAQOEWGSBVQDHB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 5.2697

PSA 87.38

MR 95.7864

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.01368

PM7_Total_Energy_ev -3406.53036

PM7_Electronic_Energy_ev -27755.76245

PM7_Dipole_Debye 3.57423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -0.913

PM7_COSMO_Area_square_ang 350.32

PM7_COSMO_Volue_cubic_ang 409.29

PM7_Electron_Affinity_ev 0.913

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 7.759

PM7_Global_Hardness_ev 3.8795

PM7_Global_Softness_ev 0.2577651759247326

PM7_Chemical_Potential_ev -4.7925

PM7_Electronigativity_ev 4.7925

PM7_Back_Donation_Energy_ev -0.969875

PM7_Electrophilicity_ev 2.9601825299652016

OPENEYE_Name 4-[2-(aminomethyl)thiazol-4-yl]-2,6-di~{tert}-butyl-phenol

SMILES c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)c2csc(n2)CN

Canonical_SMILES NCc1scc(n1)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C

InChI 1/C18H26N2OS/c1-17(2,3)12-7-11(14-10-22-15(9-19)20-14)8-13(16(12)21)18(4,5)6/h7-8,10,21H,9,19H2,1-6H3

InChI_3D 1S/C18H26N2OS/c1-17(2,3)12-7-11(14-10-22-15(9-19)20-14)8-13(16(12)21)18(4,5)6/h7-8,10,21H,9,19H2,1-6H3

AuxInfo 1/0/N:10,11,12,13,14,15,1,2,16,3,4,5,6,8,9,7,17,18,20,19,21,22/E:(1,2,3,4,5,6)(7,8)(12,13)(17,18)/rA:48nCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;d3s4;;;;;;;;s9;s5s10s11s12;s6s13s14s15;s8d9;s16;s7;s3s9;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;s20;s21;/rC:-1.583,-.6995,0;-.1807,-1.7212,0;-.3065,.9519,0;-.5889,-.8082,0;-2.1749,-1.5119,0;-.7726,-2.5336,0;-1.7727,-2.4331,0;;1.3131,.9519,0;-3.8057,-.3275,0;-4.0233,-2.3156,0;-4.9086,-1.2128,0;.8547,-3.7229,0;-.9711,-4.5394,0;.35,-5.044,0;2.2646,1.2597,0;-3.9145,-1.3216,0;-.0582,-4.1312,0;1.0014,0,0;3.216,1.5674,0;-2.3616,-3.2414,0;.5007,1.5426,0;-1.7851,-.2422,0;.3166,-1.7734,0;-.7821,1.1062,0;-3.3087,-.3819,0;-4.3027,-.2731,0;-3.7513,.1695,0;-4.5203,-2.2612,0;-3.5262,-2.37,0;-4.0777,-2.8127,0;-4.8542,-.7158,0;-4.963,-1.7098,0;-5.4056,-1.1584,0;.6506,-3.2665,0;1.0588,-4.1794,0;1.3111,-3.5188,0;-.767,-4.9958,0;-1.1752,-4.0829,0;-1.4275,-4.7435,0;-.1064,-5.2481,0;.8065,-4.8399,0;.5541,-5.5005,0;2.1107,1.7354,0;2.4184,.7839,0;3.3206,2.0563,0;3.5872,1.2324,0;-2.8587,-3.1884,0;

Duplicates DB16950_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16950_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16950_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16950_p0.sdf

Formula	C₁₈H₂₆N₂OS
MW	318.48
InChIKey	HAQOEWGSBVQDHB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	5.2697
PSA	87.38
MR	95.7864
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.01368
PM7_Total_Energy_ev	-3406.53036
PM7_Electronic_Energy_ev	-27755.76245
PM7_Dipole_Debye	3.57423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-0.913
PM7_COSMO_Area_square_ang	350.32
PM7_COSMO_Volue_cubic_ang	409.29
PM7_Electron_Affinity_ev	0.913
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	7.759
PM7_Global_Hardness_ev	3.8795
PM7_Global_Softness_ev	0.2577651759247326
PM7_Chemical_Potential_ev	-4.7925
PM7_Electronigativity_ev	4.7925
PM7_Back_Donation_Energy_ev	-0.969875
PM7_Electrophilicity_ev	2.9601825299652016
OPENEYE_Name	4-[2-(aminomethyl)thiazol-4-yl]-2,6-di~{tert}-butyl-phenol
SMILES	c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)c2csc(n2)CN
Canonical_SMILES	NCc1scc(n1)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
InChI	1/C18H26N2OS/c1-17(2,3)12-7-11(14-10-22-15(9-19)20-14)8-13(16(12)21)18(4,5)6/h7-8,10,21H,9,19H2,1-6H3
InChI_3D	1S/C18H26N2OS/c1-17(2,3)12-7-11(14-10-22-15(9-19)20-14)8-13(16(12)21)18(4,5)6/h7-8,10,21H,9,19H2,1-6H3
AuxInfo	1/0/N:10,11,12,13,14,15,1,2,16,3,4,5,6,8,9,7,17,18,20,19,21,22/E:(1,2,3,4,5,6)(7,8)(12,13)(17,18)/rA:48nCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;d3s4;;;;;;;;s9;s5s10s11s12;s6s13s14s15;s8d9;s16;s7;s3s9;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;s20;s21;/rC:-1.583,-.6995,0;-.1807,-1.7212,0;-.3065,.9519,0;-.5889,-.8082,0;-2.1749,-1.5119,0;-.7726,-2.5336,0;-1.7727,-2.4331,0;;1.3131,.9519,0;-3.8057,-.3275,0;-4.0233,-2.3156,0;-4.9086,-1.2128,0;.8547,-3.7229,0;-.9711,-4.5394,0;.35,-5.044,0;2.2646,1.2597,0;-3.9145,-1.3216,0;-.0582,-4.1312,0;1.0014,0,0;3.216,1.5674,0;-2.3616,-3.2414,0;.5007,1.5426,0;-1.7851,-.2422,0;.3166,-1.7734,0;-.7821,1.1062,0;-3.3087,-.3819,0;-4.3027,-.2731,0;-3.7513,.1695,0;-4.5203,-2.2612,0;-3.5262,-2.37,0;-4.0777,-2.8127,0;-4.8542,-.7158,0;-4.963,-1.7098,0;-5.4056,-1.1584,0;.6506,-3.2665,0;1.0588,-4.1794,0;1.3111,-3.5188,0;-.767,-4.9958,0;-1.1752,-4.0829,0;-1.4275,-4.7435,0;-.1064,-5.2481,0;.8065,-4.8399,0;.5541,-5.5005,0;2.1107,1.7354,0;2.4184,.7839,0;3.3206,2.0563,0;3.5872,1.2324,0;-2.8587,-3.1884,0;
Duplicates	DB16950_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16950_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16950_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16950_p0.sdf