CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01973_p7 (2220)

Formula C₁₀H₁₃NO₅S

MW 259.28

InChIKey GCZVEKLTOLTWLM-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.76

logP 0.3089

PSA 116.69

MR 61.6149

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.9023

PM7_Total_Energy_ev -3242.05147

PM7_Electronic_Energy_ev -19564.81743

PM7_Dipole_Debye 8.25364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.568

PM7_LUMO_Energy_ev -0.289

PM7_COSMO_Area_square_ang 261.36

PM7_COSMO_Volue_cubic_ang 283.95

PM7_Electron_Affinity_ev 0.289

PM7_Ionization_Energy_ev 9.568

PM7_Energy_Gap_ev 9.279

PM7_Global_Hardness_ev 4.6395

PM7_Global_Softness_ev 0.21554046772281496

PM7_Chemical_Potential_ev -4.9285

PM7_Electronigativity_ev 4.9285

PM7_Back_Donation_Energy_ev -1.159875

PM7_Electrophilicity_ev 2.6177510777023385

OPENEYE_Name (2~{S})-2-azaniumyl-3-benzylsulfonyloxy-propanoate

SMILES c1ccc(cc1)CS(=O)(=O)OCC(C(=O)[O-])[NH3+]

Canonical_SMILES [NH3+][C@H](C(=O)O)COS(=O)(=O)Cc1ccccc1

InChI 1/C10H13NO5S/c11-9(10(12)13)6-16-17(14,15)7-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/f/h11H

InChI_3D 1S/C10H13NO5S/c11-9(10(12)13)6-16-17(14,15)7-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/p+1/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,9,8,6,10,7,11,12,15,13,14,16,17/E:(2,3)(4,5)(12,13)(14,15)/F:m/E:m/CRV:17.6/rA:30cCCCCCCCCCCN+OOOO-OSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s7s9;s10;d7;;;s7;s9;s8d13d14s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,7.0104,0;0,3.0104,0;0,6.0104,0;-1,6.0104,0;-2,6.0104,0;-.134,7.5104,0;-1,4.0104,0;1,4.0104,0;-1.866,7.5104,0;0,5.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;0,6.5104,0;-1,5.5104,0;-2,5.5104,0;-2,6.5104,0;-2.5,6.0104,0;

Duplicates DB01973_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01973_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01973_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01973_p7.sdf

Formula	C₁₀H₁₃NO₅S
MW	259.28
InChIKey	GCZVEKLTOLTWLM-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.76
logP	0.3089
PSA	116.69
MR	61.6149
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.9023
PM7_Total_Energy_ev	-3242.05147
PM7_Electronic_Energy_ev	-19564.81743
PM7_Dipole_Debye	8.25364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.568
PM7_LUMO_Energy_ev	-0.289
PM7_COSMO_Area_square_ang	261.36
PM7_COSMO_Volue_cubic_ang	283.95
PM7_Electron_Affinity_ev	0.289
PM7_Ionization_Energy_ev	9.568
PM7_Energy_Gap_ev	9.279
PM7_Global_Hardness_ev	4.6395
PM7_Global_Softness_ev	0.21554046772281496
PM7_Chemical_Potential_ev	-4.9285
PM7_Electronigativity_ev	4.9285
PM7_Back_Donation_Energy_ev	-1.159875
PM7_Electrophilicity_ev	2.6177510777023385
OPENEYE_Name	(2~{S})-2-azaniumyl-3-benzylsulfonyloxy-propanoate
SMILES	c1ccc(cc1)CS(=O)(=O)OCC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+][C@H](C(=O)O)COS(=O)(=O)Cc1ccccc1
InChI	1/C10H13NO5S/c11-9(10(12)13)6-16-17(14,15)7-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/f/h11H
InChI_3D	1S/C10H13NO5S/c11-9(10(12)13)6-16-17(14,15)7-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/p+1/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,9,8,6,10,7,11,12,15,13,14,16,17/E:(2,3)(4,5)(12,13)(14,15)/F:m/E:m/CRV:17.6/rA:30cCCCCCCCCCCN+OOOO-OSHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s7s9;s10;d7;;;s7;s9;s8d13d14s16;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s11;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1,7.0104,0;0,3.0104,0;0,6.0104,0;-1,6.0104,0;-2,6.0104,0;-.134,7.5104,0;-1,4.0104,0;1,4.0104,0;-1.866,7.5104,0;0,5.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;.5,6.0104,0;0,6.5104,0;-1,5.5104,0;-2,5.5104,0;-2,6.5104,0;-2.5,6.0104,0;
Duplicates	DB01973_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01973_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01973_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01973_p7.sdf