CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08575_p0_t1 (8189)

Formula C₁₅H₁₅N₃S

MW 269.36

InChIKey DCUCDCAIOMIBEA-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.214

PSA 80.37

MR 80.8847

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.72589

PM7_Total_Energy_ev -2779.32654

PM7_Electronic_Energy_ev -19767.21282

PM7_Dipole_Debye 4.31434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.02

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 289.79

PM7_COSMO_Volue_cubic_ang 332.77

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 9.02

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -4.7915

PM7_Electronigativity_ev 4.7915

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 2.714730075676954

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

SMILES c1ccc(cc1)CC(c2nc3ccncc3[nH]2)CS

Canonical_SMILES SC[C@H](c1nc2c([nH]1)cncc2)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)/f/h18H

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)/t12-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,13,8,14,9,15,10,11,12,16,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;;s9;;s12s13s14;s7d8;s10d12;s11s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s18;s19;/rC:5.0356,3.5069,0;5.9031,3.0095,0;4.1681,3.0094,0;5.9032,2.0043,0;4.1682,2.0042,0;.868,.5079,0;;.868,-1.5037,0;5.0357,1.4965,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;5.0357,.4965,0;5.0359,-1.5035,0;5.0358,-.5035,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;5.0359,-2.5035,0;5.0355,4.0069,0;6.3357,3.2601,0;3.7354,3.26,0;6.3369,1.7556,0;3.7344,1.7554,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.5357,.4965,0;4.5357,.4965,0;5.5359,-1.5035,0;4.5359,-1.5035,0;5.5358,-.5035,0;2.8483,-1.7939,0;5.4689,-2.7535,0;

Duplicates DB08575_p0_t1;DB08575_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08575_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08575_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08575_p0_t1.sdf

Formula	C₁₅H₁₅N₃S
MW	269.36
InChIKey	DCUCDCAIOMIBEA-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.214
PSA	80.37
MR	80.8847
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.72589
PM7_Total_Energy_ev	-2779.32654
PM7_Electronic_Energy_ev	-19767.21282
PM7_Dipole_Debye	4.31434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.02
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	289.79
PM7_COSMO_Volue_cubic_ang	332.77
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	9.02
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-4.7915
PM7_Electronigativity_ev	4.7915
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	2.714730075676954
OPENEYE_Name	(2~{S})-2-(3~{H}-imidazo[4,5-c]pyridin-2-yl)-3-phenyl-propane-1-thiol
SMILES	c1ccc(cc1)CC(c2nc3ccncc3[nH]2)CS
Canonical_SMILES	SC[C@H](c1nc2c([nH]1)cncc2)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)/f/h18H
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)/t12-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,13,8,14,9,15,10,11,12,16,17,18,19/E:(2,3)(4,5)/F:m/E:m/rA:34cCCCCCCCCCCCCCCCNNNSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;;s9;;s12s13s14;s7d8;s10d12;s11s12;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s18;s19;/rC:5.0356,3.5069,0;5.9031,3.0095,0;4.1681,3.0094,0;5.9032,2.0043,0;4.1682,2.0042,0;.868,.5079,0;;.868,-1.5037,0;5.0357,1.4965,0;1.736,0,0;1.736,-1.0071,0;3.2858,-.5036,0;5.0357,.4965,0;5.0359,-1.5035,0;5.0358,-.5035,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;5.0359,-2.5035,0;5.0355,4.0069,0;6.3357,3.2601,0;3.7354,3.26,0;6.3369,1.7556,0;3.7344,1.7554,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;5.5357,.4965,0;4.5357,.4965,0;5.5359,-1.5035,0;4.5359,-1.5035,0;5.5358,-.5035,0;2.8483,-1.7939,0;5.4689,-2.7535,0;
Duplicates	DB08575_p0_t1;DB08575_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08575_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08575_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08575_p0_t1.sdf