CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100163_p0 (177)

Formula C₁₇H₁₇N₃OS

MW 311.4

InChIKey YTPZYIBUXWNHIP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 2.3256

PSA 66.49

MR 90.248

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.61372

PM7_Total_Energy_ev -3344.55012

PM7_Electronic_Energy_ev -24027.60627

PM7_Dipole_Debye 3.21887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 338.07

PM7_COSMO_Volue_cubic_ang 368.72

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 8.033

PM7_Global_Hardness_ev 4.0165

PM7_Global_Softness_ev 0.24897298643097224

PM7_Chemical_Potential_ev -4.9315

PM7_Electronigativity_ev 4.9315

PM7_Back_Donation_Energy_ev -1.004125

PM7_Electrophilicity_ev 3.0274732042823356

OPENEYE_Name 3-[(1~{R},3~{S},4~{R})-1-azabicyclo[2.2.1]heptan-3-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole

SMILES C(#CCOc1c(nsn1)C2CN3CCC2C3)c4ccccc4

Canonical_SMILES c1ccc(cc1)C#CCOc1nsnc1[C@@H]1CN2C[C@@H]1CC2

InChI 1/C17H17N3OS/c1-2-5-13(6-3-1)7-4-10-21-17-16(18-22-19-17)15-12-20-9-8-14(15)11-20/h1-3,5-6,14-15H,8-12H2

InChI_3D 1S/C17H17N3OS/c1-2-5-13(6-3-1)7-4-10-21-17-16(18-22-19-17)15-12-20-9-8-14(15)11-20/h1-3,5-6,14-15H,8-12H2/t14-,15+/m0/s1

AuxInfo 1/0/N:3,4,5,2,6,7,1,11,12,17,14,13,8,16,15,9,10,18,19,20,21,22/E:(2,3)(5,6)/rA:39cCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;s1d6s7;;s9;;s11;;;s9s13;s11s14s15;s2;d9;d10;s12s13s14;s10s17;s18s19;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;/rC:-6.4334,4.2367,0;-5.6442,3.6227,0;-8.8095,6.0852,0;-7.8842,6.4644,0;-8.9495,5.095,0;-7.0908,5.8472,0;-8.1561,4.4778,0;-7.2227,4.8507,0;-3.48,.7107,0;-4.2027,1.4041,0;0,1.018,0;;-1.7572,0,0;-.4473,.4988,0;-1.7572,1.018,0;-.8786,1.5322,0;-4.8549,3.0086,0;-3.9178,-.1883,0;-5.0866,.9331,0;-.8638,-.5038,0;-4.0656,2.3946,0;-4.9093,-.0557,0;-9.2042,6.3922,0;-7.8163,6.9598,0;-9.413,4.9074,0;-6.6281,6.0368,0;-8.2261,3.9827,0;.1729,1.4872,0;.4922,.9302,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-.0511,.8038,0;-.0506,.1945,0;-1.9301,1.4872,0;-.8786,2.0322,0;-4.5479,3.4033,0;-5.1619,2.614,0;

Duplicates CHEMBL100163_p0;CHEMBL327269_p0;CHEMBL1169506_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100163_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100163_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100163_p0.sdf

Formula	C₁₇H₁₇N₃OS
MW	311.4
InChIKey	YTPZYIBUXWNHIP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	2.3256
PSA	66.49
MR	90.248
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.61372
PM7_Total_Energy_ev	-3344.55012
PM7_Electronic_Energy_ev	-24027.60627
PM7_Dipole_Debye	3.21887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	338.07
PM7_COSMO_Volue_cubic_ang	368.72
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	8.033
PM7_Global_Hardness_ev	4.0165
PM7_Global_Softness_ev	0.24897298643097224
PM7_Chemical_Potential_ev	-4.9315
PM7_Electronigativity_ev	4.9315
PM7_Back_Donation_Energy_ev	-1.004125
PM7_Electrophilicity_ev	3.0274732042823356
OPENEYE_Name	3-[(1~{R},3~{S},4~{R})-1-azabicyclo[2.2.1]heptan-3-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
SMILES	C(#CCOc1c(nsn1)C2CN3CCC2C3)c4ccccc4
Canonical_SMILES	c1ccc(cc1)C#CCOc1nsnc1[C@@H]1CN2C[C@@H]1CC2
InChI	1/C17H17N3OS/c1-2-5-13(6-3-1)7-4-10-21-17-16(18-22-19-17)15-12-20-9-8-14(15)11-20/h1-3,5-6,14-15H,8-12H2
InChI_3D	1S/C17H17N3OS/c1-2-5-13(6-3-1)7-4-10-21-17-16(18-22-19-17)15-12-20-9-8-14(15)11-20/h1-3,5-6,14-15H,8-12H2/t14-,15+/m0/s1
AuxInfo	1/0/N:3,4,5,2,6,7,1,11,12,17,14,13,8,16,15,9,10,18,19,20,21,22/E:(2,3)(5,6)/rA:39cCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;s1d6s7;;s9;;s11;;;s9s13;s11s14s15;s2;d9;d10;s12s13s14;s10s17;s18s19;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;/rC:-6.4334,4.2367,0;-5.6442,3.6227,0;-8.8095,6.0852,0;-7.8842,6.4644,0;-8.9495,5.095,0;-7.0908,5.8472,0;-8.1561,4.4778,0;-7.2227,4.8507,0;-3.48,.7107,0;-4.2027,1.4041,0;0,1.018,0;;-1.7572,0,0;-.4473,.4988,0;-1.7572,1.018,0;-.8786,1.5322,0;-4.8549,3.0086,0;-3.9178,-.1883,0;-5.0866,.9331,0;-.8638,-.5038,0;-4.0656,2.3946,0;-4.9093,-.0557,0;-9.2042,6.3922,0;-7.8163,6.9598,0;-9.413,4.9074,0;-6.6281,6.0368,0;-8.2261,3.9827,0;.1729,1.4872,0;.4922,.9302,0;.4923,.0875,0;.1724,-.4693,0;-1.925,-.471,0;-2.2499,.0852,0;-.0511,.8038,0;-.0506,.1945,0;-1.9301,1.4872,0;-.8786,2.0322,0;-4.5479,3.4033,0;-5.1619,2.614,0;
Duplicates	CHEMBL100163_p0;CHEMBL327269_p0;CHEMBL1169506_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100163_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100163_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100163_p0.sdf