CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08370_p7 (7965)

Formula C₁₀H₁₂BrNO₂S

MW 290.17

InChIKey QZGWXEMBSFZEBK-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 28

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 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.23

logP 1.3774

PSA 90.24

MR 66.8569

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.20536

PM7_Total_Energy_ev -2565.51272

PM7_Electronic_Energy_ev -14862.92965

PM7_Dipole_Debye 9.41462

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.494

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 258.72

PM7_COSMO_Volue_cubic_ang 284.89

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 9.494

PM7_Energy_Gap_ev 8.605

PM7_Global_Hardness_ev 4.3025

PM7_Global_Softness_ev 0.23242300987797793

PM7_Chemical_Potential_ev -5.1915

PM7_Electronigativity_ev 5.1915

PM7_Back_Donation_Energy_ev -1.075625

PM7_Electrophilicity_ev 3.1320943927948868

OPENEYE_Name (2~{R})-2-azaniumyl-3-[(4-bromophenyl)methylsulfanyl]propanoate

SMILES c1cc(ccc1CSCC(C(=O)[O-])[NH3+])Br

Canonical_SMILES [NH3+][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/h12H

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)/p+1/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:m/E:m/rA:27cCCCCCCCCCCN+OO-SBrHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s7s9;s10;d7;s7;s8s9;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3,-2,0;0,-1,0;-2,-1,0;-3,-1,0;-4,-1,0;-3.866,-2.5,0;-2.134,-2.5,0;-1,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,-1.5,0;.5,-1,0;-2,-.5,0;-2,-1.5,0;-3,-.5,0;-4,-1.5,0;-4,-.5,0;-4.5,-1,0;

Duplicates DB08370_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08370_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08370_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08370_p7.sdf

Formula	C₁₀H₁₂BrNO₂S
MW	290.17
InChIKey	QZGWXEMBSFZEBK-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	28
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	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.23
logP	1.3774
PSA	90.24
MR	66.8569
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.20536
PM7_Total_Energy_ev	-2565.51272
PM7_Electronic_Energy_ev	-14862.92965
PM7_Dipole_Debye	9.41462
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.494
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	258.72
PM7_COSMO_Volue_cubic_ang	284.89
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	9.494
PM7_Energy_Gap_ev	8.605
PM7_Global_Hardness_ev	4.3025
PM7_Global_Softness_ev	0.23242300987797793
PM7_Chemical_Potential_ev	-5.1915
PM7_Electronigativity_ev	5.1915
PM7_Back_Donation_Energy_ev	-1.075625
PM7_Electrophilicity_ev	3.1320943927948868
OPENEYE_Name	(2~{R})-2-azaniumyl-3-[(4-bromophenyl)methylsulfanyl]propanoate
SMILES	c1cc(ccc1CSCC(C(=O)[O-])[NH3+])Br
Canonical_SMILES	[NH3+][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/h12H
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)/p+1/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:m/E:m/rA:27cCCCCCCCCCCN+OO-SBrHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5;;s7s9;s10;d7;s7;s8s9;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s11;s11;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-3,-2,0;0,-1,0;-2,-1,0;-3,-1,0;-4,-1,0;-3.866,-2.5,0;-2.134,-2.5,0;-1,-1,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;0,-1.5,0;.5,-1,0;-2,-.5,0;-2,-1.5,0;-3,-.5,0;-4,-1.5,0;-4,-.5,0;-4.5,-1,0;
Duplicates	DB08370_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08370_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08370_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08370_p7.sdf