CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08575_p0_t0 (8188)

Formula C₁₅H₁₆N₃S

MW 270.37

InChIKey DCUCDCAIOMIBEA-OQFISOBSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 2.6331

PSA 81.62

MR 81.7794

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 227.11015

PM7_Total_Energy_ev -2786.33929

PM7_Electronic_Energy_ev -20132.98778

PM7_Dipole_Debye 11.65204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.426

PM7_LUMO_Energy_ev -5.4

PM7_COSMO_Area_square_ang 291.18

PM7_COSMO_Volue_cubic_ang 334.31

PM7_Electron_Affinity_ev 5.4

PM7_Ionization_Energy_ev 11.426

PM7_Energy_Gap_ev 6.026

PM7_Global_Hardness_ev 3.013

PM7_Global_Softness_ev 0.3318951211417192

PM7_Chemical_Potential_ev -8.413

PM7_Electronigativity_ev 8.413

PM7_Back_Donation_Energy_ev -0.75325

PM7_Electrophilicity_ev 11.745530866246266

OPENEYE_Name (2~{S})-2-(1~{H}-imidazo[4,5-c]pyridin-5-ium-2-yl)-3-phenyl-propane-1-thiol

SMILES c1ccc(cc1)CC(c2nc3c[nH+]ccc3[nH]2)CS

Canonical_SMILES SC[C@H](c1nc2c([nH]1)cc[nH+]c2)Cc1ccccc1

InChI 1/C15H15N3S/c19-10-12(8-11-4-2-1-3-5-11)15-17-13-6-7-16-9-14(13)18-15/h1-7,9,12,19H,8,10H2,(H,17,18)/p+1/fC15H16N3S/h16-17H/q+1

InChI_3D 1S/C15H15N3S/c19-10-12(8-11-4-2-1-3-5-11)15-17-13-6-7-16-9-14(13)18-15/h1-7,9,12,19H,8,10H2,(H,17,18)/p+1/t12-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,13,8,14,9,15,11,10,12,18,17,16,19/E:(2,3)(4,5)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;;s9;;s12s13s14;s10d12;s11s12;s7d8;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s17;s18;s19;/rC:5.036,-4.5139,0;5.9035,-4.0163,0;4.1685,-4.0164,0;5.9034,-3.0111,0;4.1684,-3.0112,0;.868,.5079,0;;.868,-1.5037,0;5.0359,-2.5035,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;5.0359,-1.5035,0;5.0357,.4965,0;5.0358,-.5035,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;5.0357,1.4965,0;5.0361,-5.0139,0;6.3362,-4.267,0;3.7359,-4.2671,0;6.3372,-2.7624,0;3.7347,-2.7626,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.5359,-1.5035,0;4.5359,-1.5035,0;5.5357,.4965,0;4.5357,.4965,0;5.5358,-.5035,0;2.8483,.7865,0;-.4327,-1.2564,0;5.4687,1.7465,0;

Duplicates DB08575_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08575_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08575_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08575_p0_t0.sdf

Formula	C₁₅H₁₆N₃S
MW	270.37
InChIKey	DCUCDCAIOMIBEA-OQFISOBSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	2.6331
PSA	81.62
MR	81.7794
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	227.11015
PM7_Total_Energy_ev	-2786.33929
PM7_Electronic_Energy_ev	-20132.98778
PM7_Dipole_Debye	11.65204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.426
PM7_LUMO_Energy_ev	-5.4
PM7_COSMO_Area_square_ang	291.18
PM7_COSMO_Volue_cubic_ang	334.31
PM7_Electron_Affinity_ev	5.4
PM7_Ionization_Energy_ev	11.426
PM7_Energy_Gap_ev	6.026
PM7_Global_Hardness_ev	3.013
PM7_Global_Softness_ev	0.3318951211417192
PM7_Chemical_Potential_ev	-8.413
PM7_Electronigativity_ev	8.413
PM7_Back_Donation_Energy_ev	-0.75325
PM7_Electrophilicity_ev	11.745530866246266
OPENEYE_Name	(2~{S})-2-(1~{H}-imidazo[4,5-c]pyridin-5-ium-2-yl)-3-phenyl-propane-1-thiol
SMILES	c1ccc(cc1)CC(c2nc3c[nH+]ccc3[nH]2)CS
Canonical_SMILES	SC[C@H](c1nc2c([nH]1)cc[nH+]c2)Cc1ccccc1
InChI	1/C15H15N3S/c19-10-12(8-11-4-2-1-3-5-11)15-17-13-6-7-16-9-14(13)18-15/h1-7,9,12,19H,8,10H2,(H,17,18)/p+1/fC15H16N3S/h16-17H/q+1
InChI_3D	1S/C15H15N3S/c19-10-12(8-11-4-2-1-3-5-11)15-17-13-6-7-16-9-14(13)18-15/h1-7,9,12,19H,8,10H2,(H,17,18)/p+1/t12-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,13,8,14,9,15,11,10,12,18,17,16,19/E:(2,3)(4,5)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCNNN+SHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d10;;s9;;s12s13s14;s10d12;s11s12;s7d8;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s17;s18;s19;/rC:5.036,-4.5139,0;5.9035,-4.0163,0;4.1685,-4.0164,0;5.9034,-3.0111,0;4.1684,-3.0112,0;.868,.5079,0;;.868,-1.5037,0;5.0359,-2.5035,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;5.0359,-1.5035,0;5.0357,.4965,0;5.0358,-.5035,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;5.0357,1.4965,0;5.0361,-5.0139,0;6.3362,-4.267,0;3.7359,-4.2671,0;6.3372,-2.7624,0;3.7347,-2.7626,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.5359,-1.5035,0;4.5359,-1.5035,0;5.5357,.4965,0;4.5357,.4965,0;5.5358,-.5035,0;2.8483,.7865,0;-.4327,-1.2564,0;5.4687,1.7465,0;
Duplicates	DB08575_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08575_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08575_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08575_p0_t0.sdf