CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07590_p0 (7058)

Formula C₁₂H₁₃Cl₂NO₃S

MW 322.21

InChIKey WBRMJWLALJKZJY-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 32

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.86

logP 3.4116

PSA 105.69

MR 77.9547

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.05993

PM7_Total_Energy_ev -3432.22584

PM7_Electronic_Energy_ev -21774.1784

PM7_Dipole_Debye 6.04645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -1.234

PM7_COSMO_Area_square_ang 304.01

PM7_COSMO_Volue_cubic_ang 349.44

PM7_Electron_Affinity_ev 1.234

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 7.93

PM7_Global_Hardness_ev 3.965

PM7_Global_Softness_ev 0.25220680958385877

PM7_Chemical_Potential_ev -5.199

PM7_Electronigativity_ev 5.199

PM7_Back_Donation_Energy_ev -0.99125

PM7_Electrophilicity_ev 3.408524716267339

OPENEYE_Name (2~{R})-2-amino-3-[3-(3,4-dichlorophenyl)-3-oxo-propyl]sulfanyl-propanoic acid

SMILES c1cc(c(cc1C(=O)CCSCC(C(=O)O)N)Cl)Cl

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

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/h17H

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)/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:1,2,9,10,3,11,4,5,6,12,7,8,18,19,13,14,16,15,17/rA:32cCCCCCCCCCCCCNOOOSClClHHHHHHHHHHHHH/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;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;5.5678,3.3567,0;2.5995,.495,0;3.4663,.9937,0;5.1998,1.9912,0;6.0665,2.49,0;6.9333,2.9887,0;1.7313,-1.0038,0;6.0691,4.222,0;4.5678,3.3582,0;4.333,1.4925,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.3502,.9284,0;2.8489,.0616,0;3.2169,1.4271,0;3.7157,.5604,0;5.4492,1.5578,0;4.9504,2.4246,0;6.3159,2.0566,0;6.934,3.4887,0;7.3659,2.7381,0;4.3184,3.7915,0;

Duplicates DB07590_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07590_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07590_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07590_p0.sdf

Formula	C₁₂H₁₃Cl₂NO₃S
MW	322.21
InChIKey	WBRMJWLALJKZJY-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	32
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.86
logP	3.4116
PSA	105.69
MR	77.9547
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.05993
PM7_Total_Energy_ev	-3432.22584
PM7_Electronic_Energy_ev	-21774.1784
PM7_Dipole_Debye	6.04645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-1.234
PM7_COSMO_Area_square_ang	304.01
PM7_COSMO_Volue_cubic_ang	349.44
PM7_Electron_Affinity_ev	1.234
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	7.93
PM7_Global_Hardness_ev	3.965
PM7_Global_Softness_ev	0.25220680958385877
PM7_Chemical_Potential_ev	-5.199
PM7_Electronigativity_ev	5.199
PM7_Back_Donation_Energy_ev	-0.99125
PM7_Electrophilicity_ev	3.408524716267339
OPENEYE_Name	(2~{R})-2-amino-3-[3-(3,4-dichlorophenyl)-3-oxo-propyl]sulfanyl-propanoic acid
SMILES	c1cc(c(cc1C(=O)CCSCC(C(=O)O)N)Cl)Cl
Canonical_SMILES	OC(=O)[C@H](CSCCC(=O)c1ccc(c(c1)Cl)Cl)N
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/h17H
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)/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:1,2,9,10,3,11,4,5,6,12,7,8,18,19,13,14,16,15,17/rA:32cCCCCCCCCCCCCNOOOSClClHHHHHHHHHHHHH/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;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;5.5678,3.3567,0;2.5995,.495,0;3.4663,.9937,0;5.1998,1.9912,0;6.0665,2.49,0;6.9333,2.9887,0;1.7313,-1.0038,0;6.0691,4.222,0;4.5678,3.3582,0;4.333,1.4925,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.3502,.9284,0;2.8489,.0616,0;3.2169,1.4271,0;3.7157,.5604,0;5.4492,1.5578,0;4.9504,2.4246,0;6.3159,2.0566,0;6.934,3.4887,0;7.3659,2.7381,0;4.3184,3.7915,0;
Duplicates	DB07590_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07590_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07590_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07590_p0.sdf