CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100147_p7 (160)

Formula C₁₈H₂₀N₃S₂

MW 342.5

InChIKey HCABSDMEPTYQBN-SVAXHRSCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.42

logP 3.6432

PSA 83.76

MR 101.247

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 270.37017

PM7_Total_Energy_ev -3384.50585

PM7_Electronic_Energy_ev -27886.84131

PM7_Dipole_Debye 11.2808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.402

PM7_LUMO_Energy_ev -3.952

PM7_COSMO_Area_square_ang 334.71

PM7_COSMO_Volue_cubic_ang 419.4

PM7_Electron_Affinity_ev 3.952

PM7_Ionization_Energy_ev 11.402

PM7_Energy_Gap_ev 7.45

PM7_Global_Hardness_ev 3.725

PM7_Global_Softness_ev 0.2684563758389262

PM7_Chemical_Potential_ev -7.677

PM7_Electronigativity_ev 7.677

PM7_Back_Donation_Energy_ev -0.93125

PM7_Electrophilicity_ev 7.910916644295302

OPENEYE_Name 3-[(1~{R},5~{R},6~{R})-1-azoniabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynylsulfanyl)-1,2,5-thiadiazole

SMILES C(#CCSc1c(nsn1)C2C[NH+]3CCCC2C3)c4ccccc4

Canonical_SMILES c1ccc(cc1)C#CCSc1nsnc1[C@H]1C[N@H+]2C[C@@H]1CCC2

InChI 1/C18H19N3S2/c1-2-6-14(7-3-1)8-5-11-22-18-17(19-23-20-18)16-13-21-10-4-9-15(16)12-21/h1-3,6-7,15-16H,4,9-13H2/p+1/fC18H20N3S2/h21H/q+1

InChI_3D 1S/C18H19N3S2/c1-2-6-14(7-3-1)8-5-11-22-18-17(19-23-20-18)16-13-21-10-4-9-15(16)12-21/h1-3,6-7,15-16H,4,9-13H2/p+1/t15-,16-/m0/s1

AuxInfo 1/1/N:3,4,5,11,2,6,7,1,12,13,18,15,14,8,17,16,9,10,19,20,21,23,22/E:(2,3)(6,7)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNNN+SSHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;s1d6s7;;s9;;s11;s11;;;s9s14;s12s15s16;s2;d9;d10;s13s14s15;s19s20;s10s18;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s21;/rC:-7.1337,-2.6968,0;-6.2484,-2.2319,0;-9.7989,-4.0966,0;-9.7618,-3.0972,0;-8.9551,-4.6333,0;-8.8719,-2.6298,0;-8.0652,-4.1659,0;-8.019,-3.1618,0;-2.7024,-1.4646,0;-3.6324,-1.8362,0;;-.5,-.866,0;-.5,.8716,0;-2.4504,.51,0;-.9053,-.0567,0;-2.4554,-.4956,0;-1.5056,-.866,0;-5.3631,-1.7669,0;-2.0646,-2.2348,0;-3.5688,-2.8357,0;-1.5056,.8716,0;-2.5951,-3.0829,0;-4.4777,-1.3019,0;-10.2416,-4.3291,0;-10.1849,-2.8307,0;-8.9758,-5.1328,0;-8.8534,-2.1302,0;-7.6433,-4.4343,0;.3836,.3207,0;.3827,-.3218,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;-2.9469,.4509,0;-2.5702,.9954,0;-.5208,.2629,0;-.5421,-.4003,0;-2.9514,-.4321,0;-1.598,-1.3574,0;-5.5955,-1.3242,0;-5.1306,-2.2096,0;-1.5965,1.3633,0;

Duplicates CHEMBL100147_p7;CHEMBL316625_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100147_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100147_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100147_p7.sdf

Formula	C₁₈H₂₀N₃S₂
MW	342.5
InChIKey	HCABSDMEPTYQBN-SVAXHRSCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.42
logP	3.6432
PSA	83.76
MR	101.247
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	270.37017
PM7_Total_Energy_ev	-3384.50585
PM7_Electronic_Energy_ev	-27886.84131
PM7_Dipole_Debye	11.2808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.402
PM7_LUMO_Energy_ev	-3.952
PM7_COSMO_Area_square_ang	334.71
PM7_COSMO_Volue_cubic_ang	419.4
PM7_Electron_Affinity_ev	3.952
PM7_Ionization_Energy_ev	11.402
PM7_Energy_Gap_ev	7.45
PM7_Global_Hardness_ev	3.725
PM7_Global_Softness_ev	0.2684563758389262
PM7_Chemical_Potential_ev	-7.677
PM7_Electronigativity_ev	7.677
PM7_Back_Donation_Energy_ev	-0.93125
PM7_Electrophilicity_ev	7.910916644295302
OPENEYE_Name	3-[(1~{R},5~{R},6~{R})-1-azoniabicyclo[3.2.1]octan-6-yl]-4-(3-phenylprop-2-ynylsulfanyl)-1,2,5-thiadiazole
SMILES	C(#CCSc1c(nsn1)C2C[NH+]3CCCC2C3)c4ccccc4
Canonical_SMILES	c1ccc(cc1)C#CCSc1nsnc1[C@H]1C[N@H+]2C[C@@H]1CCC2
InChI	1/C18H19N3S2/c1-2-6-14(7-3-1)8-5-11-22-18-17(19-23-20-18)16-13-21-10-4-9-15(16)12-21/h1-3,6-7,15-16H,4,9-13H2/p+1/fC18H20N3S2/h21H/q+1
InChI_3D	1S/C18H19N3S2/c1-2-6-14(7-3-1)8-5-11-22-18-17(19-23-20-18)16-13-21-10-4-9-15(16)12-21/h1-3,6-7,15-16H,4,9-13H2/p+1/t15-,16-/m0/s1
AuxInfo	1/1/N:3,4,5,11,2,6,7,1,12,13,18,15,14,8,17,16,9,10,19,20,21,23,22/E:(2,3)(6,7)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCNNN+SSHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;s4;d5;s1d6s7;;s9;;s11;s11;;;s9s14;s12s15s16;s2;d9;d10;s13s14s15;s19s20;s10s18;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s21;/rC:-7.1337,-2.6968,0;-6.2484,-2.2319,0;-9.7989,-4.0966,0;-9.7618,-3.0972,0;-8.9551,-4.6333,0;-8.8719,-2.6298,0;-8.0652,-4.1659,0;-8.019,-3.1618,0;-2.7024,-1.4646,0;-3.6324,-1.8362,0;;-.5,-.866,0;-.5,.8716,0;-2.4504,.51,0;-.9053,-.0567,0;-2.4554,-.4956,0;-1.5056,-.866,0;-5.3631,-1.7669,0;-2.0646,-2.2348,0;-3.5688,-2.8357,0;-1.5056,.8716,0;-2.5951,-3.0829,0;-4.4777,-1.3019,0;-10.2416,-4.3291,0;-10.1849,-2.8307,0;-8.9758,-5.1328,0;-8.8534,-2.1302,0;-7.6433,-4.4343,0;.3836,.3207,0;.3827,-.3218,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;-2.9469,.4509,0;-2.5702,.9954,0;-.5208,.2629,0;-.5421,-.4003,0;-2.9514,-.4321,0;-1.598,-1.3574,0;-5.5955,-1.3242,0;-5.1306,-2.2096,0;-1.5965,1.3633,0;
Duplicates	CHEMBL100147_p7;CHEMBL316625_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100147_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100147_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100147_p7.sdf