CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08192_p0 (7760)

Formula C₁₆H₁₈N₂O₂S

MW 302.39

InChIKey HCUGCUQZFBURHR-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.4

logP 3.6805

PSA 90.46

MR 87.482

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.16819

PM7_Total_Energy_ev -3348.02243

PM7_Electronic_Energy_ev -23927.77549

PM7_Dipole_Debye 3.27074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.495

PM7_LUMO_Energy_ev -1.136

PM7_COSMO_Area_square_ang 320.89

PM7_COSMO_Volue_cubic_ang 358.26

PM7_Electron_Affinity_ev 1.136

PM7_Ionization_Energy_ev 9.495

PM7_Energy_Gap_ev 8.359

PM7_Global_Hardness_ev 4.1795

PM7_Global_Softness_ev 0.23926306974518483

PM7_Chemical_Potential_ev -5.3155

PM7_Electronigativity_ev 5.3155

PM7_Back_Donation_Energy_ev -1.044875

PM7_Electrophilicity_ev 3.380134017226941

OPENEYE_Name 5-isopropyl-2-[(3~{S})-1,2,3,4-tetrahydroisoquinolin-3-yl]thiazole-4-carboxylic acid

SMILES c1ccc2c(c1)CC(NC2)c3nc(c(s3)C(C)C)C(=O)O

Canonical_SMILES CC(c1sc(nc1C(=O)O)[C@H]1NCc2c(C1)cccc2)C

InChI 1/C16H18N2O2S/c1-9(2)14-13(16(19)20)18-15(21-14)12-7-10-5-3-4-6-11(10)8-17-12/h3-6,9,12,17H,7-8H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C16H18N2O2S/c1-9(2)14-13(16(19)20)18-15(21-14)12-7-10-5-3-4-6-11(10)8-17-12/h3-6,9,12,17H,7-8H2,1-2H3,(H,19,20)/t12-/m0/s1

AuxInfo 1/1/N:14,15,1,2,3,4,11,12,16,5,6,13,7,8,9,10,18,17,19,20,21/E:(1,2)(19,20)/F:14,15,1,2,3,4,11,12,16,5,6,13,7,8,9,10,18,17,20,19,21/E:(1,2)/rA:39cCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;s5;s6;s9s11;;;s8s14s15;s7d9;s12s13;d10;s10;s8s9;s1;s2;s3;s4;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s18;s20;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;5.9019,.9156,0;6.0692,-.0703,0;4.4662,.1613,0;6.6003,1.6314,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;6.525,-1.409,0;7.8637,-.9532,0;6.9664,-.5118,0;4.9108,1.0588,0;3.4848,1.0014,0;7.5693,1.3845,0;6.3296,2.5941,0;5.1858,-.5395,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;6.0763,-1.1883,0;6.9736,-1.6298,0;6.3042,-1.8577,0;7.643,-1.4019,0;8.0844,-.5046,0;8.3123,-1.174,0;7.1872,-.0631,0;3.9191,1.2491,0;6.6788,2.9519,0;

Duplicates DB08192_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08192_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08192_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08192_p0.sdf

Formula	C₁₆H₁₈N₂O₂S
MW	302.39
InChIKey	HCUGCUQZFBURHR-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.4
logP	3.6805
PSA	90.46
MR	87.482
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.16819
PM7_Total_Energy_ev	-3348.02243
PM7_Electronic_Energy_ev	-23927.77549
PM7_Dipole_Debye	3.27074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.495
PM7_LUMO_Energy_ev	-1.136
PM7_COSMO_Area_square_ang	320.89
PM7_COSMO_Volue_cubic_ang	358.26
PM7_Electron_Affinity_ev	1.136
PM7_Ionization_Energy_ev	9.495
PM7_Energy_Gap_ev	8.359
PM7_Global_Hardness_ev	4.1795
PM7_Global_Softness_ev	0.23926306974518483
PM7_Chemical_Potential_ev	-5.3155
PM7_Electronigativity_ev	5.3155
PM7_Back_Donation_Energy_ev	-1.044875
PM7_Electrophilicity_ev	3.380134017226941
OPENEYE_Name	5-isopropyl-2-[(3~{S})-1,2,3,4-tetrahydroisoquinolin-3-yl]thiazole-4-carboxylic acid
SMILES	c1ccc2c(c1)CC(NC2)c3nc(c(s3)C(C)C)C(=O)O
Canonical_SMILES	CC(c1sc(nc1C(=O)O)[C@H]1NCc2c(C1)cccc2)C
InChI	1/C16H18N2O2S/c1-9(2)14-13(16(19)20)18-15(21-14)12-7-10-5-3-4-6-11(10)8-17-12/h3-6,9,12,17H,7-8H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C16H18N2O2S/c1-9(2)14-13(16(19)20)18-15(21-14)12-7-10-5-3-4-6-11(10)8-17-12/h3-6,9,12,17H,7-8H2,1-2H3,(H,19,20)/t12-/m0/s1
AuxInfo	1/1/N:14,15,1,2,3,4,11,12,16,5,6,13,7,8,9,10,18,17,19,20,21/E:(1,2)(19,20)/F:14,15,1,2,3,4,11,12,16,5,6,13,7,8,9,10,18,17,20,19,21/E:(1,2)/rA:39cCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;s5;s6;s9s11;;;s8s14s15;s7d9;s12s13;d10;s10;s8s9;s1;s2;s3;s4;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s18;s20;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;5.9019,.9156,0;6.0692,-.0703,0;4.4662,.1613,0;6.6003,1.6314,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;6.525,-1.409,0;7.8637,-.9532,0;6.9664,-.5118,0;4.9108,1.0588,0;3.4848,1.0014,0;7.5693,1.3845,0;6.3296,2.5941,0;5.1858,-.5395,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;6.0763,-1.1883,0;6.9736,-1.6298,0;6.3042,-1.8577,0;7.643,-1.4019,0;8.0844,-.5046,0;8.3123,-1.174,0;7.1872,-.0631,0;3.9191,1.2491,0;6.6788,2.9519,0;
Duplicates	DB08192_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08192_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08192_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08192_p0.sdf