CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08370_p0 (7964)

Formula C₁₀H₁₂BrNO₂S

MW 290.17

InChIKey QZGWXEMBSFZEBK-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.94

logP 2.7945

PSA 88.62

MR 65.5992

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.53849

PM7_Total_Energy_ev -2566.33519

PM7_Electronic_Energy_ev -14399.7607

PM7_Dipole_Debye 3.38545

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev -0.591

PM7_COSMO_Area_square_ang 268.09

PM7_COSMO_Volue_cubic_ang 286.2

PM7_Electron_Affinity_ev 0.591

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 8.352

PM7_Global_Hardness_ev 4.176

PM7_Global_Softness_ev 0.23946360153256704

PM7_Chemical_Potential_ev -4.767

PM7_Electronigativity_ev 4.767

PM7_Back_Donation_Energy_ev -1.044

PM7_Electrophilicity_ev 2.720820043103448

OPENEYE_Name (2~{R})-2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid

SMILES c1cc(ccc1CSCC(C(=O)O)N)Br

Canonical_SMILES N[C@H](C(=O)O)CSCc1ccc(cc1)Br

InChI 1/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/f/h13H

InChI_3D 1S/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,8,9,5,6,10,7,15,11,12,13,14/E:(1,2)(3,4)(13,14)/F:1,2,3,4,8,9,5,6,10,7,15,11,13,12,14/E:(1,2)(3,4)/rA:27cCCCCCCCCCCNOOSBrHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s7s9;s10;d7;s7;s8s9;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-4,0;0,-1,0;0,-3,0;0,-4,0;0,-5,0;-1.5,-4.866,0;-1.5,-3.134,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.5,-1,0;.5,-3,0;-.5,-3,0;.5,-4,0;-.433,-5.25,0;.433,-5.25,0;-2,-3.134,0;

Duplicates DB08370_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08370_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08370_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08370_p0.sdf

Formula	C₁₀H₁₂BrNO₂S
MW	290.17
InChIKey	QZGWXEMBSFZEBK-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.94
logP	2.7945
PSA	88.62
MR	65.5992
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.53849
PM7_Total_Energy_ev	-2566.33519
PM7_Electronic_Energy_ev	-14399.7607
PM7_Dipole_Debye	3.38545
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	-0.591
PM7_COSMO_Area_square_ang	268.09
PM7_COSMO_Volue_cubic_ang	286.2
PM7_Electron_Affinity_ev	0.591
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	8.352
PM7_Global_Hardness_ev	4.176
PM7_Global_Softness_ev	0.23946360153256704
PM7_Chemical_Potential_ev	-4.767
PM7_Electronigativity_ev	4.767
PM7_Back_Donation_Energy_ev	-1.044
PM7_Electrophilicity_ev	2.720820043103448
OPENEYE_Name	(2~{R})-2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid
SMILES	c1cc(ccc1CSCC(C(=O)O)N)Br
Canonical_SMILES	N[C@H](C(=O)O)CSCc1ccc(cc1)Br
InChI	1/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/f/h13H
InChI_3D	1S/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,8,9,5,6,10,7,15,11,12,13,14/E:(1,2)(3,4)(13,14)/F:1,2,3,4,8,9,5,6,10,7,15,11,13,12,14/E:(1,2)(3,4)/rA:27cCCCCCCCCCCNOOSBrHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s7s9;s10;d7;s7;s8s9;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;s13;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1,-4,0;0,-1,0;0,-3,0;0,-4,0;0,-5,0;-1.5,-4.866,0;-1.5,-3.134,0;0,-2,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,-1,0;.5,-1,0;.5,-3,0;-.5,-3,0;.5,-4,0;-.433,-5.25,0;.433,-5.25,0;-2,-3.134,0;
Duplicates	DB08370_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08370_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08370_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08370_p0.sdf