CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100163_p7 (178)

Formula C₁₇H₁₈N₃OS

MW 312.41

InChIKey YTPZYIBUXWNHIP-DGNZDDCPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.2

logP 2.5398

PSA 67.69

MR 91.2107

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 258.72929

PM7_Total_Energy_ev -3351.92884

PM7_Electronic_Energy_ev -24329.88104

PM7_Dipole_Debye 17.60614

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.321

PM7_LUMO_Energy_ev -3.909

PM7_COSMO_Area_square_ang 341.76

PM7_COSMO_Volue_cubic_ang 371.67

PM7_Electron_Affinity_ev 3.909

PM7_Ionization_Energy_ev 11.321

PM7_Energy_Gap_ev 7.412

PM7_Global_Hardness_ev 3.706

PM7_Global_Softness_ev 0.26983270372369134

PM7_Chemical_Potential_ev -7.615

PM7_Electronigativity_ev 7.615

PM7_Back_Donation_Energy_ev -0.9265

PM7_Electrophilicity_ev 7.823559767943875

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

SMILES C(#CCOc1c(nsn1)C2C[NH+]3CCC2C3)c4ccccc4

Canonical_SMILES c1ccc(cc1)C#CCOc1nsnc1[C@@H]1C[N@H+]2C[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/p+1/fC17H18N3OS/h20H/q+1

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/p+1/t14-,15+/m0/s1

AuxInfo 1/1/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)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHH/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;s20;/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;-.8602,-1.0038,0;

Duplicates CHEMBL100163_p7;CHEMBL327269_p7;CHEMBL1169506_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100163_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100163_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100163_p7.sdf

Formula	C₁₇H₁₈N₃OS
MW	312.41
InChIKey	YTPZYIBUXWNHIP-DGNZDDCPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.2
logP	2.5398
PSA	67.69
MR	91.2107
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	258.72929
PM7_Total_Energy_ev	-3351.92884
PM7_Electronic_Energy_ev	-24329.88104
PM7_Dipole_Debye	17.60614
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.321
PM7_LUMO_Energy_ev	-3.909
PM7_COSMO_Area_square_ang	341.76
PM7_COSMO_Volue_cubic_ang	371.67
PM7_Electron_Affinity_ev	3.909
PM7_Ionization_Energy_ev	11.321
PM7_Energy_Gap_ev	7.412
PM7_Global_Hardness_ev	3.706
PM7_Global_Softness_ev	0.26983270372369134
PM7_Chemical_Potential_ev	-7.615
PM7_Electronigativity_ev	7.615
PM7_Back_Donation_Energy_ev	-0.9265
PM7_Electrophilicity_ev	7.823559767943875
OPENEYE_Name	3-[(1~{R},3~{S},4~{R})-1-azoniabicyclo[2.2.1]heptan-3-yl]-4-(3-phenylprop-2-ynoxy)-1,2,5-thiadiazole
SMILES	C(#CCOc1c(nsn1)C2C[NH+]3CCC2C3)c4ccccc4
Canonical_SMILES	c1ccc(cc1)C#CCOc1nsnc1[C@@H]1C[N@H+]2C[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/p+1/fC17H18N3OS/h20H/q+1
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/p+1/t14-,15+/m0/s1
AuxInfo	1/1/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)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCNNN+OSHHHHHHHHHHHHHHHHHH/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;s20;/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;-.8602,-1.0038,0;
Duplicates	CHEMBL100163_p7;CHEMBL327269_p7;CHEMBL1169506_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100163_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100163_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100163_p7.sdf