CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03468_p0 (3747)

Formula C₉H₁₂N₂O₂S

MW 212.27

InChIKey UGLLZXSYRBMNOS-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 2.0896

PSA 80.57

MR 56.7781

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.92476

PM7_Total_Energy_ev -2407.02188

PM7_Electronic_Energy_ev -13924.09442

PM7_Dipole_Debye 5.61212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.365

PM7_LUMO_Energy_ev -0.386

PM7_COSMO_Area_square_ang 222.09

PM7_COSMO_Volue_cubic_ang 233.31

PM7_Electron_Affinity_ev 0.386

PM7_Ionization_Energy_ev 9.365

PM7_Energy_Gap_ev 8.979

PM7_Global_Hardness_ev 4.4895

PM7_Global_Softness_ev 0.22274195344693173

PM7_Chemical_Potential_ev -4.8755

PM7_Electronigativity_ev 4.8755

PM7_Back_Donation_Energy_ev -1.122375

PM7_Electrophilicity_ev 2.6473438300478893

OPENEYE_Name 1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

SMILES c1cc(cc2c1CCNC2)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1ccc2c(c1)CNCC2

InChI 1/C9H12N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H2,10,12,13)/f/h10H2

InChI_3D 1S/C9H12N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H2,10,12,13)

AuxInfo 1/1/N:1,2,7,9,3,8,4,5,6,11,10,12,13,14/E:(12,13)/F:m/E:m/CRV:14.6/rA:26nCCCCCCCCCNNOOSHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s8s9;;;;s6s11d12d13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s11;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.4848,1.0014,0;-1.735,2.0038,0;-1.3649,.6388,0;-.3701,2.3738,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;3.9191,1.2491,0;-2.1673,1.7525,0;-1.7365,2.5038,0;

Duplicates DB03468_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03468_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03468_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03468_p0.sdf

Formula	C₉H₁₂N₂O₂S
MW	212.27
InChIKey	UGLLZXSYRBMNOS-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	2.0896
PSA	80.57
MR	56.7781
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.92476
PM7_Total_Energy_ev	-2407.02188
PM7_Electronic_Energy_ev	-13924.09442
PM7_Dipole_Debye	5.61212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.365
PM7_LUMO_Energy_ev	-0.386
PM7_COSMO_Area_square_ang	222.09
PM7_COSMO_Volue_cubic_ang	233.31
PM7_Electron_Affinity_ev	0.386
PM7_Ionization_Energy_ev	9.365
PM7_Energy_Gap_ev	8.979
PM7_Global_Hardness_ev	4.4895
PM7_Global_Softness_ev	0.22274195344693173
PM7_Chemical_Potential_ev	-4.8755
PM7_Electronigativity_ev	4.8755
PM7_Back_Donation_Energy_ev	-1.122375
PM7_Electrophilicity_ev	2.6473438300478893
OPENEYE_Name	1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILES	c1cc(cc2c1CCNC2)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1ccc2c(c1)CNCC2
InChI	1/C9H12N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H2,10,12,13)/f/h10H2
InChI_3D	1S/C9H12N2O2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2,(H2,10,12,13)
AuxInfo	1/1/N:1,2,7,9,3,8,4,5,6,11,10,12,13,14/E:(12,13)/F:m/E:m/CRV:14.6/rA:26nCCCCCCCCCNNOOSHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s8s9;;;;s6s11d12d13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s11;/rC:.8707,-.4993,0;;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;3.4848,1.0014,0;-1.735,2.0038,0;-1.3649,.6388,0;-.3701,2.3738,0;-.8675,1.5063,0;.8712,-.9993,0;-.4326,-.2506,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;3.9191,1.2491,0;-2.1673,1.7525,0;-1.7365,2.5038,0;
Duplicates	DB03468_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03468_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03468_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03468_p0.sdf