CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03468_p7 (3748)

Formula C₉H₁₃N₂O₂S

MW 213.27

InChIKey UGLLZXSYRBMNOS-IVYICZLINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 2.3038

PSA 85.15

MR 57.7408

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.7794

PM7_Total_Energy_ev -2413.89553

PM7_Electronic_Energy_ev -14221.81314

PM7_Dipole_Debye 17.39521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.255

PM7_LUMO_Energy_ev -4.125

PM7_COSMO_Area_square_ang 224.12

PM7_COSMO_Volue_cubic_ang 235.69

PM7_Electron_Affinity_ev 4.125

PM7_Ionization_Energy_ev 13.255

PM7_Energy_Gap_ev 9.13

PM7_Global_Hardness_ev 4.565

PM7_Global_Softness_ev 0.21905805038335158

PM7_Chemical_Potential_ev -8.69

PM7_Electronigativity_ev 8.69

PM7_Back_Donation_Energy_ev -1.14125

PM7_Electrophilicity_ev 8.27120481927711

OPENEYE_Name 1,2,3,4-tetrahydroisoquinolin-2-ium-7-sulfonamide

SMILES c1cc(cc2c1CC[NH2+]C2)S(=O)(=O)N

Canonical_SMILES NS(=O)(=O)c1ccc2c(c1)C[NH2+]CC2

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)/p+1/fC9H13N2O2S/h11H,10H2/q+1

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)/p+1

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:27nCCCCCCCCCN+NOOSHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s8s9;;;;s6s11d12d13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s11;s10;/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;3.6585,1.4703,0;-2.1673,1.7525,0;-1.7365,2.5038,0;3.9768,.9121,0;

Duplicates DB03468_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03468_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03468_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03468_p7.sdf

Formula	C₉H₁₃N₂O₂S
MW	213.27
InChIKey	UGLLZXSYRBMNOS-IVYICZLINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	2.3038
PSA	85.15
MR	57.7408
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.7794
PM7_Total_Energy_ev	-2413.89553
PM7_Electronic_Energy_ev	-14221.81314
PM7_Dipole_Debye	17.39521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.255
PM7_LUMO_Energy_ev	-4.125
PM7_COSMO_Area_square_ang	224.12
PM7_COSMO_Volue_cubic_ang	235.69
PM7_Electron_Affinity_ev	4.125
PM7_Ionization_Energy_ev	13.255
PM7_Energy_Gap_ev	9.13
PM7_Global_Hardness_ev	4.565
PM7_Global_Softness_ev	0.21905805038335158
PM7_Chemical_Potential_ev	-8.69
PM7_Electronigativity_ev	8.69
PM7_Back_Donation_Energy_ev	-1.14125
PM7_Electrophilicity_ev	8.27120481927711
OPENEYE_Name	1,2,3,4-tetrahydroisoquinolin-2-ium-7-sulfonamide
SMILES	c1cc(cc2c1CC[NH2+]C2)S(=O)(=O)N
Canonical_SMILES	NS(=O)(=O)c1ccc2c(c1)C[NH2+]CC2
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)/p+1/fC9H13N2O2S/h11H,10H2/q+1
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)/p+1
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:27nCCCCCCCCCN+NOOSHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s4;s5;s7;s8s9;;;;s6s11d12d13;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s11;s11;s10;/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;3.6585,1.4703,0;-2.1673,1.7525,0;-1.7365,2.5038,0;3.9768,.9121,0;
Duplicates	DB03468_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03468_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03468_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03468_p7.sdf