CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07590_p7 (7059)

Formula C₁₂H₁₃Cl₂NO₃S

MW 322.21

InChIKey WBRMJWLALJKZJY-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.15

logP 1.9945

PSA 107.31

MR 79.2124

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.55195

PM7_Total_Energy_ev -3431.44924

PM7_Electronic_Energy_ev -21723.85752

PM7_Dipole_Debye 8.75634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.582

PM7_LUMO_Energy_ev -1.166

PM7_COSMO_Area_square_ang 303.18

PM7_COSMO_Volue_cubic_ang 344.17

PM7_Electron_Affinity_ev 1.166

PM7_Ionization_Energy_ev 9.582

PM7_Energy_Gap_ev 8.416

PM7_Global_Hardness_ev 4.208

PM7_Global_Softness_ev 0.2376425855513308

PM7_Chemical_Potential_ev -5.374

PM7_Electronigativity_ev 5.374

PM7_Back_Donation_Energy_ev -1.052

PM7_Electrophilicity_ev 3.4315442015209126

OPENEYE_Name (2~{R})-2-azaniumyl-3-[3-(3,4-dichlorophenyl)-3-oxo-propyl]sulfanyl-propanoate

SMILES c1cc(c(cc1C(=O)CCSCC(C(=O)[O-])[NH3+])Cl)Cl

Canonical_SMILES OC(=O)[C@H](CSCCC(=O)c1ccc(c(c1)Cl)Cl)[NH3+]

InChI 1/C12H13Cl2NO3S/c13-8-2-1-7(5-9(8)14)11(16)3-4-19-6-10(15)12(17)18/h1-2,5,10H,3-4,6,15H2,(H,17,18)/f/h15H

InChI_3D 1S/C12H13Cl2NO3S/c13-8-2-1-7(5-9(8)14)11(16)3-4-19-6-10(15)12(17)18/h1-2,5,10H,3-4,6,15H2,(H,17,18)/p+1/t10-/m0/s1

AuxInfo 1/1/N:1,2,9,10,3,11,4,5,6,12,7,8,18,19,13,14,15,16,17/E:(17,18)/F:m/E:m/rA:32cCCCCCCCCCCCCN+OOO-SClClHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s7;s9;;s8s11;s12;d7;d8;s8;s10s11;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;.7255,-5.0023,0;1.7313,-1.0038,0;1.7299,-2.0038,0;1.727,-4.0038,0;1.7255,-5.0038,0;1.7241,-6.0037,0;2.5995,.495,0;.2268,-4.1356,0;.2243,-5.8676,0;1.7284,-3.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;2.2299,-2.0045,0;1.2299,-2.003,0;1.227,-4.003,0;2.227,-4.0045,0;2.2255,-5.0045,0;2.2241,-6.0045,0;1.2241,-6.003,0;1.7234,-6.5037,0;

Duplicates DB07590_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07590_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07590_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07590_p7.sdf

Formula	C₁₂H₁₃Cl₂NO₃S
MW	322.21
InChIKey	WBRMJWLALJKZJY-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.15
logP	1.9945
PSA	107.31
MR	79.2124
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.55195
PM7_Total_Energy_ev	-3431.44924
PM7_Electronic_Energy_ev	-21723.85752
PM7_Dipole_Debye	8.75634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.582
PM7_LUMO_Energy_ev	-1.166
PM7_COSMO_Area_square_ang	303.18
PM7_COSMO_Volue_cubic_ang	344.17
PM7_Electron_Affinity_ev	1.166
PM7_Ionization_Energy_ev	9.582
PM7_Energy_Gap_ev	8.416
PM7_Global_Hardness_ev	4.208
PM7_Global_Softness_ev	0.2376425855513308
PM7_Chemical_Potential_ev	-5.374
PM7_Electronigativity_ev	5.374
PM7_Back_Donation_Energy_ev	-1.052
PM7_Electrophilicity_ev	3.4315442015209126
OPENEYE_Name	(2~{R})-2-azaniumyl-3-[3-(3,4-dichlorophenyl)-3-oxo-propyl]sulfanyl-propanoate
SMILES	c1cc(c(cc1C(=O)CCSCC(C(=O)[O-])[NH3+])Cl)Cl
Canonical_SMILES	OC(=O)[C@H](CSCCC(=O)c1ccc(c(c1)Cl)Cl)[NH3+]
InChI	1/C12H13Cl2NO3S/c13-8-2-1-7(5-9(8)14)11(16)3-4-19-6-10(15)12(17)18/h1-2,5,10H,3-4,6,15H2,(H,17,18)/f/h15H
InChI_3D	1S/C12H13Cl2NO3S/c13-8-2-1-7(5-9(8)14)11(16)3-4-19-6-10(15)12(17)18/h1-2,5,10H,3-4,6,15H2,(H,17,18)/p+1/t10-/m0/s1
AuxInfo	1/1/N:1,2,9,10,3,11,4,5,6,12,7,8,18,19,13,14,15,16,17/E:(17,18)/F:m/E:m/rA:32cCCCCCCCCCCCCN+OOO-SClClHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;s7;s9;;s8s11;s12;d7;d8;s8;s10s11;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;.7255,-5.0023,0;1.7313,-1.0038,0;1.7299,-2.0038,0;1.727,-4.0038,0;1.7255,-5.0038,0;1.7241,-6.0037,0;2.5995,.495,0;.2268,-4.1356,0;.2243,-5.8676,0;1.7284,-3.0038,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;2.2299,-2.0045,0;1.2299,-2.003,0;1.227,-4.003,0;2.227,-4.0045,0;2.2255,-5.0045,0;2.2241,-6.0045,0;1.2241,-6.003,0;1.7234,-6.5037,0;
Duplicates	DB07590_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07590_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07590_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07590_p7.sdf