CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00489_s0_p7 (517)

Formula C₁₂H₂₁N₂O₃S

MW 273.37

InChIKey ZBMZVLHSJCTVON-HRQNSWABNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.77

logP 1.2171

PSA 91.39

MR 74.1269

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.44534

PM7_Total_Energy_ev -3186.45621

PM7_Electronic_Energy_ev -21357.92842

PM7_Dipole_Debye 20.27882

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.044

PM7_LUMO_Energy_ev -3.702

PM7_COSMO_Area_square_ang 303.76

PM7_COSMO_Volue_cubic_ang 334.51

PM7_Electron_Affinity_ev 3.702

PM7_Ionization_Energy_ev 12.044

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -7.873

PM7_Electronigativity_ev 7.873

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 7.430367897386718

OPENEYE_Name [(2~{R})-2-hydroxy-2-[4-(methanesulfonamido)phenyl]ethyl]-isopropyl-ammonium

SMILES c1cc(ccc1C(C[NH2+]C(C)C)O)NS(=O)(=O)C

Canonical_SMILES O[C@H](c1ccc(cc1)NS(=O)(=O)C)C[NH2+]C(C)C

InChI 1/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3/p+1/fC12H21N2O3S/h13H/q+1

InChI_3D 1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3/p+1/t12-/m0/s1

AuxInfo 1/1/N:7,8,9,1,2,3,4,10,12,5,6,11,14,13,17,15,16,18/E:(1,2)(4,5)(6,7)(16,17)/F:m/E:m/CRV:18.6/rA:39cCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5s10;s7s8;s6;s10s12;;;s11;s9s13d15d16;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s17;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-4,0;-1,-4,0;-1.7321,4.7604,0;0,-2,0;0,-1,0;0,-4,0;0,3.7604,0;0,-3,0;-.366,5.1264,0;-1.366,3.3944,0;1,-1,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-3.5,0;1,-4.5,0;1.5,-4,0;-1,-3.5,0;-1,-4.5,0;-1.5,-4,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;.5,-2,0;-.5,-2,0;-.5,-1,0;0,-4.5,0;.433,4.0104,0;-.5,-3,0;1.25,-1.433,0;.5,-3,0;

Duplicates DB00489_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00489_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00489_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00489_s0_p7.sdf

Formula	C₁₂H₂₁N₂O₃S
MW	273.37
InChIKey	ZBMZVLHSJCTVON-HRQNSWABNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.77
logP	1.2171
PSA	91.39
MR	74.1269
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.44534
PM7_Total_Energy_ev	-3186.45621
PM7_Electronic_Energy_ev	-21357.92842
PM7_Dipole_Debye	20.27882
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.044
PM7_LUMO_Energy_ev	-3.702
PM7_COSMO_Area_square_ang	303.76
PM7_COSMO_Volue_cubic_ang	334.51
PM7_Electron_Affinity_ev	3.702
PM7_Ionization_Energy_ev	12.044
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-7.873
PM7_Electronigativity_ev	7.873
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	7.430367897386718
OPENEYE_Name	[(2~{R})-2-hydroxy-2-[4-(methanesulfonamido)phenyl]ethyl]-isopropyl-ammonium
SMILES	c1cc(ccc1C(C[NH2+]C(C)C)O)NS(=O)(=O)C
Canonical_SMILES	O[C@H](c1ccc(cc1)NS(=O)(=O)C)C[NH2+]C(C)C
InChI	1/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3/p+1/fC12H21N2O3S/h13H/q+1
InChI_3D	1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3/p+1/t12-/m0/s1
AuxInfo	1/1/N:7,8,9,1,2,3,4,10,12,5,6,11,14,13,17,15,16,18/E:(1,2)(4,5)(6,7)(16,17)/F:m/E:m/CRV:18.6/rA:39cCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;;s5s10;s7s8;s6;s10s12;;;s11;s9s13d15d16;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s14;s17;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-4,0;-1,-4,0;-1.7321,4.7604,0;0,-2,0;0,-1,0;0,-4,0;0,3.7604,0;0,-3,0;-.366,5.1264,0;-1.366,3.3944,0;1,-1,0;-.866,4.2604,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-3.5,0;1,-4.5,0;1.5,-4,0;-1,-3.5,0;-1,-4.5,0;-1.5,-4,0;-1.9821,4.3274,0;-2.1651,5.0104,0;-1.4821,5.1934,0;.5,-2,0;-.5,-2,0;-.5,-1,0;0,-4.5,0;.433,4.0104,0;-.5,-3,0;1.25,-1.433,0;.5,-3,0;
Duplicates	DB00489_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00489_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00489_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00489_s0_p7.sdf