CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31239_m2_s0_p0 (9225)

Formula C₁₅H₂₁N₃O₂S₃

MW 371.53

InChIKey BHIAIPWSVYSKJS-ZHLVXTBQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 3.9028

PSA 170.02

MR 98.0864

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.73843

PM7_Total_Energy_ev -3805.49694

PM7_Electronic_Energy_ev -28049.0065

PM7_Dipole_Debye 3.81222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -1.346

PM7_COSMO_Area_square_ang 382.11

PM7_COSMO_Volue_cubic_ang 441.99

PM7_Electron_Affinity_ev 1.346

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 7.36

PM7_Global_Hardness_ev 3.68

PM7_Global_Softness_ev 0.2717391304347826

PM7_Chemical_Potential_ev -5.026

PM7_Electronigativity_ev 5.026

PM7_Back_Donation_Energy_ev -0.92

PM7_Electrophilicity_ev 3.432157065217391

OPENEYE_Name 5-[2-[(2~{S})-3-(~{tert}-butylamino)-2-hydroxy-propyl]sulfanylthiazol-4-yl]thiophene-2-carboxamide

SMILES c1cc(sc1c2csc(n2)SCC(CNC(C)(C)C)O)C(=O)N

Canonical_SMILES O[C@H](CSc1scc(n1)c1ccc(s1)C(=O)N)CNC(C)(C)C

InChI 1/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)/f/h16H2

InChI_3D 1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)/t9-/m0/s1

AuxInfo 1/1/N:9,10,11,1,2,12,13,3,14,4,5,6,8,7,15,17,18,16,20,19,23,21,22/E:(1,2,3)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCNNNOOSSSHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;d1s4;d2;;s6;;;;;;s12s13;s9s10s11;s4d7;s8;s12s15;d8;s14;s3s7;s5s6;s7s13;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s17;s17;s18;s20;/rC:-1.5888,-.8039,0;-1.8999,-1.7558,0;-.3065,.9519,0;;-.5889,-.8082,0;-1.0921,-2.3479,0;1.3131,.9519,0;-1.0952,-3.3479,0;1.6169,6.5114,0;3.0293,6.5835,0;1.689,5.099,0;2.8922,4.1933,0;2.4738,2.2375,0;2.683,3.2154,0;2.3591,5.8413,0;1.0014,0,0;-.2308,-3.8506,0;3.1014,5.1711,0;-1.9628,-3.8452,0;3.6609,3.0062,0;.5007,1.5426,0;-.2781,-1.7591,0;2.2646,1.2597,0;-1.8814,-.3985,0;-2.3759,-1.9089,0;-.7821,1.1062,0;1.952,6.8825,0;1.2818,6.1402,0;1.2458,6.8464,0;2.6581,6.9186,0;3.4004,6.2485,0;3.3643,6.9546,0;2.0602,4.7639,0;1.3179,5.4341,0;1.354,4.7279,0;2.4033,4.2979,0;3.3811,4.0887,0;2.9627,2.1329,0;1.9848,2.3421,0;2.1941,3.32,0;.203,-3.602,0;-.2323,-4.3506,0;3.5771,5.325,0;3.9959,3.3773,0;

Duplicates ChEBI31239_m2_s0_p0;ChEBI135569_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31239_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31239_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31239_m2_s0_p0.sdf

Formula	C₁₅H₂₁N₃O₂S₃
MW	371.53
InChIKey	BHIAIPWSVYSKJS-ZHLVXTBQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	3.9028
PSA	170.02
MR	98.0864
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.73843
PM7_Total_Energy_ev	-3805.49694
PM7_Electronic_Energy_ev	-28049.0065
PM7_Dipole_Debye	3.81222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-1.346
PM7_COSMO_Area_square_ang	382.11
PM7_COSMO_Volue_cubic_ang	441.99
PM7_Electron_Affinity_ev	1.346
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	7.36
PM7_Global_Hardness_ev	3.68
PM7_Global_Softness_ev	0.2717391304347826
PM7_Chemical_Potential_ev	-5.026
PM7_Electronigativity_ev	5.026
PM7_Back_Donation_Energy_ev	-0.92
PM7_Electrophilicity_ev	3.432157065217391
OPENEYE_Name	5-[2-[(2~{S})-3-(~{tert}-butylamino)-2-hydroxy-propyl]sulfanylthiazol-4-yl]thiophene-2-carboxamide
SMILES	c1cc(sc1c2csc(n2)SCC(CNC(C)(C)C)O)C(=O)N
Canonical_SMILES	O[C@H](CSc1scc(n1)c1ccc(s1)C(=O)N)CNC(C)(C)C
InChI	1/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)/f/h16H2
InChI_3D	1S/C15H21N3O2S3/c1-15(2,3)17-6-9(19)7-21-14-18-10(8-22-14)11-4-5-12(23-11)13(16)20/h4-5,8-9,17,19H,6-7H2,1-3H3,(H2,16,20)/t9-/m0/s1
AuxInfo	1/1/N:9,10,11,1,2,12,13,3,14,4,5,6,8,7,15,17,18,16,20,19,23,21,22/E:(1,2,3)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCNNNOOSSSHHHHHHHHHHHHHHHHHHHHH/rB:s1;;d3;d1s4;d2;;s6;;;;;;s12s13;s9s10s11;s4d7;s8;s12s15;d8;s14;s3s7;s5s6;s7s13;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s17;s17;s18;s20;/rC:-1.5888,-.8039,0;-1.8999,-1.7558,0;-.3065,.9519,0;;-.5889,-.8082,0;-1.0921,-2.3479,0;1.3131,.9519,0;-1.0952,-3.3479,0;1.6169,6.5114,0;3.0293,6.5835,0;1.689,5.099,0;2.8922,4.1933,0;2.4738,2.2375,0;2.683,3.2154,0;2.3591,5.8413,0;1.0014,0,0;-.2308,-3.8506,0;3.1014,5.1711,0;-1.9628,-3.8452,0;3.6609,3.0062,0;.5007,1.5426,0;-.2781,-1.7591,0;2.2646,1.2597,0;-1.8814,-.3985,0;-2.3759,-1.9089,0;-.7821,1.1062,0;1.952,6.8825,0;1.2818,6.1402,0;1.2458,6.8464,0;2.6581,6.9186,0;3.4004,6.2485,0;3.3643,6.9546,0;2.0602,4.7639,0;1.3179,5.4341,0;1.354,4.7279,0;2.4033,4.2979,0;3.3811,4.0887,0;2.9627,2.1329,0;1.9848,2.3421,0;2.1941,3.32,0;.203,-3.602,0;-.2323,-4.3506,0;3.5771,5.325,0;3.9959,3.3773,0;
Duplicates	ChEBI31239_m2_s0_p0;ChEBI135569_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31239_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31239_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31239_m2_s0_p0.sdf