CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08626 (8242)

Formula C₁₂H₁₅NO₃S

MW 253.32

InChIKey LJJKNPQAGWVLDQ-KGCNKATMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 1.3668

PSA 105.2

MR 68.1455

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.84832

PM7_Total_Energy_ev -2925.852

PM7_Electronic_Energy_ev -18564.32467

PM7_Dipole_Debye 4.37535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.991

PM7_LUMO_Energy_ev -0.397

PM7_COSMO_Area_square_ang 273.6

PM7_COSMO_Volue_cubic_ang 309.29

PM7_Electron_Affinity_ev 0.397

PM7_Ionization_Energy_ev 8.991

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -4.694

PM7_Electronigativity_ev 4.694

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 2.5638394228531536

OPENEYE_Name 2-[[(2~{S})-2-benzyl-3-sulfanyl-propanoyl]amino]acetic acid

SMILES c1ccc(cc1)CC(C(=O)NCC(=O)O)CS

Canonical_SMILES SC[C@H](C(=O)NCC(=O)O)Cc1ccccc1

InChI 1/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/f/h13-14H

InChI_3D 1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,9,10,11,6,12,8,7,13,15,16,14,17/E:(2,3)(4,5)(14,15)/F:1,2,3,4,5,9,10,11,6,12,8,7,13,16,15,14,17/E:(2,3)(4,5)/rA:32cCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s8;;s7s9s11;s7s10;d7;d8;s8;s11;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;3.5,4.8764,0;0,3.0104,0;2.5,4.8764,0;0,5.0104,0;0,4.0104,0;1.5,4.8764,0;1.5,3.1444,0;4,4.0104,0;4,5.7425,0;0,6.0104,0;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;2.5,4.3764,0;2.5,5.3764,0;-.5,5.0104,0;.5,5.0104,0;-.5,4.0104,0;1.25,5.3094,0;4.5,5.7425,0;-.433,6.2604,0;

Duplicates DB08626

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08626.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08626.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08626.sdf

Formula	C₁₂H₁₅NO₃S
MW	253.32
InChIKey	LJJKNPQAGWVLDQ-KGCNKATMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	1.3668
PSA	105.2
MR	68.1455
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.84832
PM7_Total_Energy_ev	-2925.852
PM7_Electronic_Energy_ev	-18564.32467
PM7_Dipole_Debye	4.37535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.991
PM7_LUMO_Energy_ev	-0.397
PM7_COSMO_Area_square_ang	273.6
PM7_COSMO_Volue_cubic_ang	309.29
PM7_Electron_Affinity_ev	0.397
PM7_Ionization_Energy_ev	8.991
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-4.694
PM7_Electronigativity_ev	4.694
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	2.5638394228531536
OPENEYE_Name	2-[[(2~{S})-2-benzyl-3-sulfanyl-propanoyl]amino]acetic acid
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)O)CS
Canonical_SMILES	SC[C@H](C(=O)NCC(=O)O)Cc1ccccc1
InChI	1/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/f/h13-14H
InChI_3D	1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,9,10,11,6,12,8,7,13,15,16,14,17/E:(2,3)(4,5)(14,15)/F:1,2,3,4,5,9,10,11,6,12,8,7,13,16,15,14,17/E:(2,3)(4,5)/rA:32cCCCCCCCCCCCCNOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s6;s8;;s7s9s11;s7s10;d7;d8;s8;s11;s1;s2;s3;s4;s5;s9;s9;s10;s10;s11;s11;s12;s13;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;3.5,4.8764,0;0,3.0104,0;2.5,4.8764,0;0,5.0104,0;0,4.0104,0;1.5,4.8764,0;1.5,3.1444,0;4,4.0104,0;4,5.7425,0;0,6.0104,0;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;2.5,4.3764,0;2.5,5.3764,0;-.5,5.0104,0;.5,5.0104,0;-.5,4.0104,0;1.25,5.3094,0;4.5,5.7425,0;-.433,6.2604,0;
Duplicates	DB08626
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08626.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08626.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08626.sdf