CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05969_p7 (5615)

Formula C₁₇H₂₅N₄O₂S₂

MW 381.53

InChIKey OUSFTKFNBAZUKL-VYJIMDAQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 4.275

PSA 138.17

MR 106.759

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 123.55813

PM7_Total_Energy_ev -4107.47851

PM7_Electronic_Energy_ev -34204.88267

PM7_Dipole_Debye 28.59929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.531

PM7_LUMO_Energy_ev -3.666

PM7_COSMO_Area_square_ang 367.82

PM7_COSMO_Volue_cubic_ang 458.63

PM7_Electron_Affinity_ev 3.666

PM7_Ionization_Energy_ev 10.531

PM7_Energy_Gap_ev 6.865

PM7_Global_Hardness_ev 3.4325

PM7_Global_Softness_ev 0.29133284777858703

PM7_Chemical_Potential_ev -7.0985

PM7_Electronigativity_ev 7.0985

PM7_Back_Donation_Energy_ev -0.858125

PM7_Electrophilicity_ev 7.339942061179898

OPENEYE_Name ~{N}-[5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]piperidin-1-ium-4-carboxamide

SMILES c1c(oc(n1)CSc2cnc(s2)NC(=O)C3CC[NH2+]CC3)C(C)(C)C

Canonical_SMILES O=C(C1CC[NH2+]CC1)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C

InChI 1/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)/p+1/fC17H25N4O2S2/h18,21H/q+1

InChI_3D 1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)/p+1

AuxInfo 1/1/N:13,14,15,8,9,10,11,1,2,16,12,3,5,4,7,6,17,20,18,19,21,22,23,25,24/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCNNN+NOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s8;s9;s7s8s9;;;;s5;s3s13s14s15;s1d5;s2d6;s10s11;s6s7;d7;s3s5;s4s6;s4s16;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;s21;s20;/rC:3.7671,-7.1233,0;1.5469,-3.9772,0;4.7287,-6.8489,0;2.3127,-3.3341,0;3.8285,-5.5026,0;.9412,-2.4727,0;.642,-.7667,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;3.5554,-4.5406,0;5.514,-7.4681,0;3.2104,-6.2909,0;.6988,-3.4446,0;0,2.0104,0;.2991,-1.706,0;1.627,-.594,0;4.7711,-5.8496,0;1.9433,-2.4046,0;3.2823,-3.5786,0;3.5948,-7.5927,0;1.5812,-4.476,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.5023,-7.9438,0;5.2876,-8.5629,0;4.5854,-8.646,0;6.5258,-6.9923,0;5.7405,-6.3732,0;6.4427,-6.2901,0;5.9898,-8.4798,0;6.6089,-7.6945,0;6.692,-8.3967,0;4.0364,-4.4041,0;3.0744,-4.6771,0;-.3221,2.3928,0;-.1934,-1.7924,0;.3221,2.3928,0;

Duplicates DB05969_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05969_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05969_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05969_p7.sdf

Formula	C₁₇H₂₅N₄O₂S₂
MW	381.53
InChIKey	OUSFTKFNBAZUKL-VYJIMDAQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	4.275
PSA	138.17
MR	106.759
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	123.55813
PM7_Total_Energy_ev	-4107.47851
PM7_Electronic_Energy_ev	-34204.88267
PM7_Dipole_Debye	28.59929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.531
PM7_LUMO_Energy_ev	-3.666
PM7_COSMO_Area_square_ang	367.82
PM7_COSMO_Volue_cubic_ang	458.63
PM7_Electron_Affinity_ev	3.666
PM7_Ionization_Energy_ev	10.531
PM7_Energy_Gap_ev	6.865
PM7_Global_Hardness_ev	3.4325
PM7_Global_Softness_ev	0.29133284777858703
PM7_Chemical_Potential_ev	-7.0985
PM7_Electronigativity_ev	7.0985
PM7_Back_Donation_Energy_ev	-0.858125
PM7_Electrophilicity_ev	7.339942061179898
OPENEYE_Name	~{N}-[5-[(5-~{tert}-butyloxazol-2-yl)methylsulfanyl]thiazol-2-yl]piperidin-1-ium-4-carboxamide
SMILES	c1c(oc(n1)CSc2cnc(s2)NC(=O)C3CC[NH2+]CC3)C(C)(C)C
Canonical_SMILES	O=C(C1CC[NH2+]CC1)Nc1ncc(s1)SCc1ncc(o1)C(C)(C)C
InChI	1/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)/p+1/fC17H25N4O2S2/h18,21H/q+1
InChI_3D	1S/C17H24N4O2S2/c1-17(2,3)12-8-19-13(23-12)10-24-14-9-20-16(25-14)21-15(22)11-4-6-18-7-5-11/h8-9,11,18H,4-7,10H2,1-3H3,(H,20,21,22)/p+1
AuxInfo	1/1/N:13,14,15,8,9,10,11,1,2,16,12,3,5,4,7,6,17,20,18,19,21,22,23,25,24/E:(1,2,3)(4,5)(6,7)/F:m/E:m/rA:50nCCCCCCCCCCCCCCCCCNNN+NOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;;s8;s9;s7s8s9;;;;s5;s3s13s14s15;s1d5;s2d6;s10s11;s6s7;d7;s3s5;s4s6;s4s16;s1;s2;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s20;s21;s20;/rC:3.7671,-7.1233,0;1.5469,-3.9772,0;4.7287,-6.8489,0;2.3127,-3.3341,0;3.8285,-5.5026,0;.9412,-2.4727,0;.642,-.7667,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;4.8949,-8.2534,0;6.1331,-6.6828,0;6.2993,-8.0872,0;3.5554,-4.5406,0;5.514,-7.4681,0;3.2104,-6.2909,0;.6988,-3.4446,0;0,2.0104,0;.2991,-1.706,0;1.627,-.594,0;4.7711,-5.8496,0;1.9433,-2.4046,0;3.2823,-3.5786,0;3.5948,-7.5927,0;1.5812,-4.476,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;4.5023,-7.9438,0;5.2876,-8.5629,0;4.5854,-8.646,0;6.5258,-6.9923,0;5.7405,-6.3732,0;6.4427,-6.2901,0;5.9898,-8.4798,0;6.6089,-7.6945,0;6.692,-8.3967,0;4.0364,-4.4041,0;3.0744,-4.6771,0;-.3221,2.3928,0;-.1934,-1.7924,0;.3221,2.3928,0;
Duplicates	DB05969_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05969_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05969_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05969_p7.sdf