CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08599 (8215)

Formula C₁₀H₁₃NO₅S

MW 259.28

InChIKey XTCIPBHRVYICGT-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.29

logP 1.9183

PSA 101.08

MR 60.2155

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.42667

PM7_Total_Energy_ev -3243.225

PM7_Electronic_Energy_ev -19578.82605

PM7_Dipole_Debye 6.53278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.655

PM7_LUMO_Energy_ev -0.381

PM7_COSMO_Area_square_ang 262.65

PM7_COSMO_Volue_cubic_ang 285.57

PM7_Electron_Affinity_ev 0.381

PM7_Ionization_Energy_ev 9.655

PM7_Energy_Gap_ev 9.274

PM7_Global_Hardness_ev 4.637

PM7_Global_Softness_ev 0.21565667457407806

PM7_Chemical_Potential_ev -5.018

PM7_Electronigativity_ev 5.018

PM7_Back_Donation_Energy_ev -1.15925

PM7_Electrophilicity_ev 2.715152469268924

OPENEYE_Name (2~{R})-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid

SMILES c1cc(ccc1OC)S(=O)(=O)NC(C(=O)O)C

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)O)C

InChI 1/C10H13NO5S/c1-7(10(12)13)11-17(14,15)9-5-3-8(16-2)4-6-9/h3-7,11H,1-2H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H13NO5S/c1-7(10(12)13)11-17(14,15)9-5-3-8(16-2)4-6-9/h3-7,11H,1-2H3,(H,12,13)/t7-/m1/s1

AuxInfo 1/1/N:8,9,1,2,3,4,10,5,6,7,11,12,15,13,14,16,17/E:(3,4)(5,6)(12,13)(14,15)/F:8,9,1,2,3,4,10,5,6,7,11,15,12,13,14,16,17/E:(3,4)(5,6)(14,15)/CRV:17.6/rA:30cCCCCCCCCCCNOOOOOSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7s8;s10;d7;;;s7;s5s9;s6s11d13d14;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s11;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.366,5.3764,0;-1.7321,5.0104,0;.866,-1.5,0;-.866,4.5104,0;0,4.0104,0;-.866,6.2425,0;-1,3.0104,0;1,3.0104,0;.634,5.3764,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4821,5.4434,0;-1.9821,4.5774,0;-2.1651,5.2604,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,4.0774,0;.433,4.2604,0;.884,5.8094,0;

Duplicates DB08599

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08599.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08599.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08599.sdf

Formula	C₁₀H₁₃NO₅S
MW	259.28
InChIKey	XTCIPBHRVYICGT-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.29
logP	1.9183
PSA	101.08
MR	60.2155
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.42667
PM7_Total_Energy_ev	-3243.225
PM7_Electronic_Energy_ev	-19578.82605
PM7_Dipole_Debye	6.53278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.655
PM7_LUMO_Energy_ev	-0.381
PM7_COSMO_Area_square_ang	262.65
PM7_COSMO_Volue_cubic_ang	285.57
PM7_Electron_Affinity_ev	0.381
PM7_Ionization_Energy_ev	9.655
PM7_Energy_Gap_ev	9.274
PM7_Global_Hardness_ev	4.637
PM7_Global_Softness_ev	0.21565667457407806
PM7_Chemical_Potential_ev	-5.018
PM7_Electronigativity_ev	5.018
PM7_Back_Donation_Energy_ev	-1.15925
PM7_Electrophilicity_ev	2.715152469268924
OPENEYE_Name	(2~{R})-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
SMILES	c1cc(ccc1OC)S(=O)(=O)NC(C(=O)O)C
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N[C@@H](C(=O)O)C
InChI	1/C10H13NO5S/c1-7(10(12)13)11-17(14,15)9-5-3-8(16-2)4-6-9/h3-7,11H,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H13NO5S/c1-7(10(12)13)11-17(14,15)9-5-3-8(16-2)4-6-9/h3-7,11H,1-2H3,(H,12,13)/t7-/m1/s1
AuxInfo	1/1/N:8,9,1,2,3,4,10,5,6,7,11,12,15,13,14,16,17/E:(3,4)(5,6)(12,13)(14,15)/F:8,9,1,2,3,4,10,5,6,7,11,15,12,13,14,16,17/E:(3,4)(5,6)(14,15)/CRV:17.6/rA:30cCCCCCCCCCCNOOOOOSHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7s8;s10;d7;;;s7;s5s9;s6s11d13d14;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s11;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.366,5.3764,0;-1.7321,5.0104,0;.866,-1.5,0;-.866,4.5104,0;0,4.0104,0;-.866,6.2425,0;-1,3.0104,0;1,3.0104,0;.634,5.3764,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.4821,5.4434,0;-1.9821,4.5774,0;-2.1651,5.2604,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,4.0774,0;.433,4.2604,0;.884,5.8094,0;
Duplicates	DB08599
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08599.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08599.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08599.sdf