CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08192_p7 (7761)

Formula C₁₆H₁₈N₂O₂S

MW 302.39

InChIKey HCUGCUQZFBURHR-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 42

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 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.11

logP 3.8947

PSA 95.04

MR 88.4447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.77052

PM7_Total_Energy_ev -3345.71277

PM7_Electronic_Energy_ev -23994.02151

PM7_Dipole_Debye 21.48516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.836

PM7_LUMO_Energy_ev -1.4

PM7_COSMO_Area_square_ang 316.97

PM7_COSMO_Volue_cubic_ang 357.24

PM7_Electron_Affinity_ev 1.4

PM7_Ionization_Energy_ev 7.836

PM7_Energy_Gap_ev 6.436

PM7_Global_Hardness_ev 3.218

PM7_Global_Softness_ev 0.3107520198881293

PM7_Chemical_Potential_ev -4.618

PM7_Electronigativity_ev 4.618

PM7_Back_Donation_Energy_ev -0.8045

PM7_Electrophilicity_ev 3.3135369794903666

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

SMILES c1ccc2c(c1)CC([NH2+]C2)c3nc(c(s3)C(C)C)C(=O)[O-]

Canonical_SMILES CC(c1sc(nc1C(=O)O)[C@H]1[NH2+]Cc2c(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/h17H

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)/p+1/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:m/E:m/rA:39cCCCCCCCCCCCCCCCCNN+OO-SHHHHHHHHHHHHHHHHHH/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;s18;/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;3.6585,1.4703,0;3.9768,.9121,0;

Duplicates DB08192_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08192_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08192_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08192_p7.sdf

Formula	C₁₆H₁₈N₂O₂S
MW	302.39
InChIKey	HCUGCUQZFBURHR-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	42
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	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.11
logP	3.8947
PSA	95.04
MR	88.4447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.77052
PM7_Total_Energy_ev	-3345.71277
PM7_Electronic_Energy_ev	-23994.02151
PM7_Dipole_Debye	21.48516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.836
PM7_LUMO_Energy_ev	-1.4
PM7_COSMO_Area_square_ang	316.97
PM7_COSMO_Volue_cubic_ang	357.24
PM7_Electron_Affinity_ev	1.4
PM7_Ionization_Energy_ev	7.836
PM7_Energy_Gap_ev	6.436
PM7_Global_Hardness_ev	3.218
PM7_Global_Softness_ev	0.3107520198881293
PM7_Chemical_Potential_ev	-4.618
PM7_Electronigativity_ev	4.618
PM7_Back_Donation_Energy_ev	-0.8045
PM7_Electrophilicity_ev	3.3135369794903666
OPENEYE_Name	5-isopropyl-2-[(3~{S})-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]thiazole-4-carboxylate
SMILES	c1ccc2c(c1)CC([NH2+]C2)c3nc(c(s3)C(C)C)C(=O)[O-]
Canonical_SMILES	CC(c1sc(nc1C(=O)O)[C@H]1[NH2+]Cc2c(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/h17H
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)/p+1/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:m/E:m/rA:39cCCCCCCCCCCCCCCCCNN+OO-SHHHHHHHHHHHHHHHHHH/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;s18;/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;3.6585,1.4703,0;3.9768,.9121,0;
Duplicates	DB08192_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08192_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08192_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08192_p7.sdf