CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100319_p7 (341)

Formula C₁₆H₁₇N₂S

MW 269.38

InChIKey UGPCCWBXQOIFRO-XFJMOUTONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 4.2903

PSA 45.5

MR 82.9717

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 210.32457

PM7_Total_Energy_ev -2736.76856

PM7_Electronic_Energy_ev -20934.33698

PM7_Dipole_Debye 6.93405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.728

PM7_LUMO_Energy_ev -4.527

PM7_COSMO_Area_square_ang 269.58

PM7_COSMO_Volue_cubic_ang 338.23

PM7_Electron_Affinity_ev 4.527

PM7_Ionization_Energy_ev 11.728

PM7_Energy_Gap_ev 7.201

PM7_Global_Hardness_ev 3.6005

PM7_Global_Softness_ev 0.2777392028884877

PM7_Chemical_Potential_ev -8.1275

PM7_Electronigativity_ev 8.1275

PM7_Back_Donation_Energy_ev -0.900125

PM7_Electrophilicity_ev 9.173205978336343

OPENEYE_Name 3-(benzylsulfanylmethyl)-5-methyl-imidazo[1,2-a]pyridin-1-ium

SMILES c1ccc(cc1)CSCc2c[nH+]c3n2c(ccc3)C

Canonical_SMILES Cc1cccc2n1c(CSCc1ccccc1)c[nH]2

InChI 1/C16H16N2S/c1-13-6-5-9-16-17-10-15(18(13)16)12-19-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3/p+1/fC16H17N2S/h17H/q+1

InChI_3D 1S/C16H17N2S/c1-13-6-5-9-16-17-10-15(18(13)16)12-19-11-14-7-3-2-4-8-14/h2-10,17H,11-12H2,1H3

AuxInfo 1/1/N:14,1,2,3,11,12,4,5,10,6,15,16,13,7,8,9,17,18,19/E:(3,4)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCN+NSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s9;d10;s11;d12;s13;s7;s8;s6d9;s8s9s13;s15s16;s1;s2;s3;s4;s5;s6;s10;s11;s12;s14;s14;s14;s15;s15;s16;s16;s17;/rC:4.5508,-7.0347,0;3.5721,-6.8296,0;5.2222,-6.2935,0;3.2615,-5.8736,0;4.9116,-5.3375,0;3.2858,-.5036,0;3.9297,-5.1227,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;.8674,-2.5037,0;3.6207,-4.1716,0;3.0028,-2.2695,0;2.6938,.311,0;1.736,-1.0071,0;3.3117,-3.2205,0;4.7053,-7.5103,0;3.238,-7.2016,0;5.7111,-6.3982,0;2.7721,-5.771,0;5.2473,-4.9669,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.3674,-2.5034,0;1.3674,-2.504,0;.8672,-3.0037,0;3.1452,-4.3261,0;4.0962,-4.0171,0;3.4783,-2.115,0;2.5272,-2.424,0;2.8483,.7865,0;

Duplicates CHEMBL100319_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100319_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100319_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100319_p7.sdf

Formula	C₁₆H₁₇N₂S
MW	269.38
InChIKey	UGPCCWBXQOIFRO-XFJMOUTONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	4.2903
PSA	45.5
MR	82.9717
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	210.32457
PM7_Total_Energy_ev	-2736.76856
PM7_Electronic_Energy_ev	-20934.33698
PM7_Dipole_Debye	6.93405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.728
PM7_LUMO_Energy_ev	-4.527
PM7_COSMO_Area_square_ang	269.58
PM7_COSMO_Volue_cubic_ang	338.23
PM7_Electron_Affinity_ev	4.527
PM7_Ionization_Energy_ev	11.728
PM7_Energy_Gap_ev	7.201
PM7_Global_Hardness_ev	3.6005
PM7_Global_Softness_ev	0.2777392028884877
PM7_Chemical_Potential_ev	-8.1275
PM7_Electronigativity_ev	8.1275
PM7_Back_Donation_Energy_ev	-0.900125
PM7_Electrophilicity_ev	9.173205978336343
OPENEYE_Name	3-(benzylsulfanylmethyl)-5-methyl-imidazo[1,2-a]pyridin-1-ium
SMILES	c1ccc(cc1)CSCc2c[nH+]c3n2c(ccc3)C
Canonical_SMILES	Cc1cccc2n1c(CSCc1ccccc1)c[nH]2
InChI	1/C16H16N2S/c1-13-6-5-9-16-17-10-15(18(13)16)12-19-11-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3/p+1/fC16H17N2S/h17H/q+1
InChI_3D	1S/C16H17N2S/c1-13-6-5-9-16-17-10-15(18(13)16)12-19-11-14-7-3-2-4-8-14/h2-10,17H,11-12H2,1H3
AuxInfo	1/1/N:14,1,2,3,11,12,4,5,10,6,15,16,13,7,8,9,17,18,19/E:(3,4)(7,8)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCN+NSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s9;d10;s11;d12;s13;s7;s8;s6d9;s8s9s13;s15s16;s1;s2;s3;s4;s5;s6;s10;s11;s12;s14;s14;s14;s15;s15;s16;s16;s17;/rC:4.5508,-7.0347,0;3.5721,-6.8296,0;5.2222,-6.2935,0;3.2615,-5.8736,0;4.9116,-5.3375,0;3.2858,-.5036,0;3.9297,-5.1227,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;.8674,-2.5037,0;3.6207,-4.1716,0;3.0028,-2.2695,0;2.6938,.311,0;1.736,-1.0071,0;3.3117,-3.2205,0;4.7053,-7.5103,0;3.238,-7.2016,0;5.7111,-6.3982,0;2.7721,-5.771,0;5.2473,-4.9669,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.3674,-2.5034,0;1.3674,-2.504,0;.8672,-3.0037,0;3.1452,-4.3261,0;4.0962,-4.0171,0;3.4783,-2.115,0;2.5272,-2.424,0;2.8483,.7865,0;
Duplicates	CHEMBL100319_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100319_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100319_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100319_p7.sdf