CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02953 (3233)

Formula C₁₀H₁₂O₂S

MW 196.26

InChIKey ZUEBVBPVXLQMQR-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 1.8597

PSA 76.1

MR 55.5298

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.69598

PM7_Total_Energy_ev -2158.00458

PM7_Electronic_Energy_ev -12144.1281

PM7_Dipole_Debye 2.75536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.08

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 222.94

PM7_COSMO_Volue_cubic_ang 241.59

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 9.08

PM7_Energy_Gap_ev 8.594

PM7_Global_Hardness_ev 4.297

PM7_Global_Softness_ev 0.23272050267628577

PM7_Chemical_Potential_ev -4.783

PM7_Electronigativity_ev 4.783

PM7_Back_Donation_Energy_ev -1.07425

PM7_Electrophilicity_ev 2.661983825925064

OPENEYE_Name (2~{S})-2-benzyl-3-sulfanyl-propanoic acid

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

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

InChI 1/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)/f/h11H

InChI_3D 1S/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)/t9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,8,9,6,10,7,11,12,13/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,8,9,6,10,7,12,11,13/E:(2,3)(4,5)/rA:25cCCCCCCCCCCOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s7s8s9;d7;s7;s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;1.5,3.1444,0;1.5,4.8764,0;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;-.5,5.0104,0;.5,5.0104,0;-.5,4.0104,0;2,4.8764,0;-.433,6.2604,0;

Duplicates DB02953

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02953.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02953.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02953.sdf

Formula	C₁₀H₁₂O₂S
MW	196.26
InChIKey	ZUEBVBPVXLQMQR-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	1.8597
PSA	76.1
MR	55.5298
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.69598
PM7_Total_Energy_ev	-2158.00458
PM7_Electronic_Energy_ev	-12144.1281
PM7_Dipole_Debye	2.75536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.08
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	222.94
PM7_COSMO_Volue_cubic_ang	241.59
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	9.08
PM7_Energy_Gap_ev	8.594
PM7_Global_Hardness_ev	4.297
PM7_Global_Softness_ev	0.23272050267628577
PM7_Chemical_Potential_ev	-4.783
PM7_Electronigativity_ev	4.783
PM7_Back_Donation_Energy_ev	-1.07425
PM7_Electrophilicity_ev	2.661983825925064
OPENEYE_Name	(2~{S})-2-benzyl-3-sulfanyl-propanoic acid
SMILES	c1ccc(cc1)CC(C(=O)O)CS
Canonical_SMILES	SC[C@H](C(=O)O)Cc1ccccc1
InChI	1/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)/f/h11H
InChI_3D	1S/C10H12O2S/c11-10(12)9(7-13)6-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H,11,12)/t9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,8,9,6,10,7,11,12,13/E:(2,3)(4,5)(11,12)/F:1,2,3,4,5,8,9,6,10,7,12,11,13/E:(2,3)(4,5)/rA:25cCCCCCCCCCCOOSHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;;s7s8s9;d7;s7;s9;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s12;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;0,3.0104,0;0,5.0104,0;0,4.0104,0;1.5,3.1444,0;1.5,4.8764,0;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;-.5,5.0104,0;.5,5.0104,0;-.5,4.0104,0;2,4.8764,0;-.433,6.2604,0;
Duplicates	DB02953
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02953.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02953.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02953.sdf