CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01973_p0 (2219)

Formula C₁₀H₁₃NO₅S

MW 259.28

InChIKey GCZVEKLTOLTWLM-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 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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.47

logP 1.726

PSA 115.07

MR 60.3572

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.56043

PM7_Total_Energy_ev -3243.16582

PM7_Electronic_Energy_ev -19597.2224

PM7_Dipole_Debye 3.7405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.82

PM7_LUMO_Energy_ev -0.263

PM7_COSMO_Area_square_ang 262.2

PM7_COSMO_Volue_cubic_ang 289.38

PM7_Electron_Affinity_ev 0.263

PM7_Ionization_Energy_ev 9.82

PM7_Energy_Gap_ev 9.557

PM7_Global_Hardness_ev 4.7785

PM7_Global_Softness_ev 0.20927069163963588

PM7_Chemical_Potential_ev -5.0415

PM7_Electronigativity_ev 5.0415

PM7_Back_Donation_Energy_ev -1.194625

PM7_Electrophilicity_ev 2.659487522235011

OPENEYE_Name (2~{S})-2-amino-3-benzylsulfonyloxy-propanoic acid

SMILES c1ccc(cc1)CS(=O)(=O)OCC(C(=O)O)N

Canonical_SMILES N[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/h12H

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)/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:1,2,3,4,5,9,8,6,10,7,11,15,12,13,14,16,17/E:(2,3)(4,5)(14,15)/CRV:17.6/rA:30cCCCCCCCCCCNOOOOOSHHHHHHHHHHHHH/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;s15;/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;0,7.0104,0;0,8.0104,0;-1.5,7.8764,0;-1,4.0104,0;1,4.0104,0;-1.5,6.1444,0;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;-.5,6.0104,0;.5,7.0104,0;-.433,8.2604,0;.433,8.2604,0;-2,6.1444,0;

Duplicates DB01973_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01973_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01973_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01973_p0.sdf

Formula	C₁₀H₁₃NO₅S
MW	259.28
InChIKey	GCZVEKLTOLTWLM-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	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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.47
logP	1.726
PSA	115.07
MR	60.3572
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.56043
PM7_Total_Energy_ev	-3243.16582
PM7_Electronic_Energy_ev	-19597.2224
PM7_Dipole_Debye	3.7405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.82
PM7_LUMO_Energy_ev	-0.263
PM7_COSMO_Area_square_ang	262.2
PM7_COSMO_Volue_cubic_ang	289.38
PM7_Electron_Affinity_ev	0.263
PM7_Ionization_Energy_ev	9.82
PM7_Energy_Gap_ev	9.557
PM7_Global_Hardness_ev	4.7785
PM7_Global_Softness_ev	0.20927069163963588
PM7_Chemical_Potential_ev	-5.0415
PM7_Electronigativity_ev	5.0415
PM7_Back_Donation_Energy_ev	-1.194625
PM7_Electrophilicity_ev	2.659487522235011
OPENEYE_Name	(2~{S})-2-amino-3-benzylsulfonyloxy-propanoic acid
SMILES	c1ccc(cc1)CS(=O)(=O)OCC(C(=O)O)N
Canonical_SMILES	N[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/h12H
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)/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:1,2,3,4,5,9,8,6,10,7,11,15,12,13,14,16,17/E:(2,3)(4,5)(14,15)/CRV:17.6/rA:30cCCCCCCCCCCNOOOOOSHHHHHHHHHHHHH/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;s15;/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;0,7.0104,0;0,8.0104,0;-1.5,7.8764,0;-1,4.0104,0;1,4.0104,0;-1.5,6.1444,0;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;-.5,6.0104,0;.5,7.0104,0;-.433,8.2604,0;.433,8.2604,0;-2,6.1444,0;
Duplicates	DB01973_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01973_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01973_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01973_p0.sdf