CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16950_p7 (13236)

Formula C₁₈H₂₇N₂OS

MW 319.48

InChIKey HAQOEWGSBVQDHB-JRIXCQLENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 3.8526

PSA 89

MR 97.0441

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.66576

PM7_Total_Energy_ev -3413.4928

PM7_Electronic_Energy_ev -28106.48799

PM7_Dipole_Debye 20.04297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.098

PM7_LUMO_Energy_ev -4.31

PM7_COSMO_Area_square_ang 354.42

PM7_COSMO_Volue_cubic_ang 411.4

PM7_Electron_Affinity_ev 4.31

PM7_Ionization_Energy_ev 11.098

PM7_Energy_Gap_ev 6.788

PM7_Global_Hardness_ev 3.394

PM7_Global_Softness_ev 0.2946375957572186

PM7_Chemical_Potential_ev -7.704

PM7_Electronigativity_ev 7.704

PM7_Back_Donation_Energy_ev -0.8485

PM7_Electrophilicity_ev 8.743608721272835

OPENEYE_Name [4-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)thiazol-2-yl]methylammonium

SMILES c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)c2csc(n2)C[NH3+]

Canonical_SMILES [NH3+]Cc1scc(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/p+1/fC18H27N2OS/h19H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;3.0622,2.0431,0;3.3699,1.0917,0;-2.8587,-3.1884,0;3.6918,1.7213,0;

Duplicates DB16950_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16950_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16950_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16950_p7.sdf

Formula	C₁₈H₂₇N₂OS
MW	319.48
InChIKey	HAQOEWGSBVQDHB-JRIXCQLENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	3.8526
PSA	89
MR	97.0441
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.66576
PM7_Total_Energy_ev	-3413.4928
PM7_Electronic_Energy_ev	-28106.48799
PM7_Dipole_Debye	20.04297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.098
PM7_LUMO_Energy_ev	-4.31
PM7_COSMO_Area_square_ang	354.42
PM7_COSMO_Volue_cubic_ang	411.4
PM7_Electron_Affinity_ev	4.31
PM7_Ionization_Energy_ev	11.098
PM7_Energy_Gap_ev	6.788
PM7_Global_Hardness_ev	3.394
PM7_Global_Softness_ev	0.2946375957572186
PM7_Chemical_Potential_ev	-7.704
PM7_Electronigativity_ev	7.704
PM7_Back_Donation_Energy_ev	-0.8485
PM7_Electrophilicity_ev	8.743608721272835
OPENEYE_Name	[4-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)thiazol-2-yl]methylammonium
SMILES	c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)c2csc(n2)C[NH3+]
Canonical_SMILES	[NH3+]Cc1scc(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/p+1/fC18H27N2OS/h19H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;3.0622,2.0431,0;3.3699,1.0917,0;-2.8587,-3.1884,0;3.6918,1.7213,0;
Duplicates	DB16950_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16950_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16950_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16950_p7.sdf