CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08621 (8236)

Formula C₁₂H₁₅Cl₂NO₅S

MW 356.22

InChIKey OTVAEFIXJLOWRX-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.17

logP 1.876

PSA 112.08

MR 78.6473

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.01688

PM7_Total_Energy_ev -4049.66214

PM7_Electronic_Energy_ev -26686.33983

PM7_Dipole_Debye 3.07567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.244

PM7_LUMO_Energy_ev -1.069

PM7_COSMO_Area_square_ang 333.35

PM7_COSMO_Volue_cubic_ang 376.49

PM7_Electron_Affinity_ev 1.069

PM7_Ionization_Energy_ev 10.244

PM7_Energy_Gap_ev 9.175

PM7_Global_Hardness_ev 4.5875

PM7_Global_Softness_ev 0.21798365122615804

PM7_Chemical_Potential_ev -5.6565

PM7_Electronigativity_ev 5.6565

PM7_Back_Donation_Energy_ev -1.146875

PM7_Electrophilicity_ev 3.4873016076294276

OPENEYE_Name 2,2-dichloro-~{N}-[(1~{R},2~{R})-2-hydroxy-1-(hydroxymethyl)-2-(4-methylsulfonylphenyl)ethyl]acetamide

SMILES c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)S(=O)(=O)C

Canonical_SMILES OC[C@H]([C@@H](c1ccc(cc1)S(=O)(=O)C)O)NC(=O)C(Cl)Cl

InChI 1/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/f/h15H

InChI_3D 1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1

AuxInfo 1/1/N:8,1,2,3,4,9,5,6,12,10,11,7,20,21,13,17,18,14,15,16,19/E:(2,3)(4,5)(13,14)(19,20)/F:m/E:m/CRV:21.6/rA:36cCCCCCCCCCCCCNOOOOOSClClHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7;s9s10;s7s12;d7;;;s9;s10;s6s8d15d16;s11;s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s12;s13;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;-1,3.0104,0;0,-3,0;0,-1,0;-2.5,-2.866,0;0,-2,0;-1,-2,0;-1,-3.7321,0;0,4.0104,0;1,3.0104,0;0,-4,0;1,-1,0;0,3.0104,0;-2.5,-3.866,0;-2.5,-1.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;.5,-3,0;-.5,-3,0;-.5,-1,0;-3,-2.866,0;.5,-2,0;-1.25,-1.567,0;.433,-4.25,0;1.25,-1.433,0;

Duplicates DB08621

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08621.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08621.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08621.sdf

Formula	C₁₂H₁₅Cl₂NO₅S
MW	356.22
InChIKey	OTVAEFIXJLOWRX-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.17
logP	1.876
PSA	112.08
MR	78.6473
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.01688
PM7_Total_Energy_ev	-4049.66214
PM7_Electronic_Energy_ev	-26686.33983
PM7_Dipole_Debye	3.07567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.244
PM7_LUMO_Energy_ev	-1.069
PM7_COSMO_Area_square_ang	333.35
PM7_COSMO_Volue_cubic_ang	376.49
PM7_Electron_Affinity_ev	1.069
PM7_Ionization_Energy_ev	10.244
PM7_Energy_Gap_ev	9.175
PM7_Global_Hardness_ev	4.5875
PM7_Global_Softness_ev	0.21798365122615804
PM7_Chemical_Potential_ev	-5.6565
PM7_Electronigativity_ev	5.6565
PM7_Back_Donation_Energy_ev	-1.146875
PM7_Electrophilicity_ev	3.4873016076294276
OPENEYE_Name	2,2-dichloro-~{N}-[(1~{R},2~{R})-2-hydroxy-1-(hydroxymethyl)-2-(4-methylsulfonylphenyl)ethyl]acetamide
SMILES	c1cc(ccc1C(C(CO)NC(=O)C(Cl)Cl)O)S(=O)(=O)C
Canonical_SMILES	OC[C@H]([C@@H](c1ccc(cc1)S(=O)(=O)C)O)NC(=O)C(Cl)Cl
InChI	1/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/f/h15H
InChI_3D	1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1
AuxInfo	1/1/N:8,1,2,3,4,9,5,6,12,10,11,7,20,21,13,17,18,14,15,16,19/E:(2,3)(4,5)(13,14)(19,20)/F:m/E:m/CRV:21.6/rA:36cCCCCCCCCCCCCNOOOOOSClClHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s7;s9s10;s7s12;d7;;;s9;s10;s6s8d15d16;s11;s11;s1;s2;s3;s4;s8;s8;s8;s9;s9;s10;s11;s12;s13;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.5,-2.866,0;-1,3.0104,0;0,-3,0;0,-1,0;-2.5,-2.866,0;0,-2,0;-1,-2,0;-1,-3.7321,0;0,4.0104,0;1,3.0104,0;0,-4,0;1,-1,0;0,3.0104,0;-2.5,-3.866,0;-2.5,-1.866,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;.5,-3,0;-.5,-3,0;-.5,-1,0;-3,-2.866,0;.5,-2,0;-1.25,-1.567,0;.433,-4.25,0;1.25,-1.433,0;
Duplicates	DB08621
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08621.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08621.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08621.sdf