CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13508_s0_p7 (11270)

Formula C₁₃H₂₀Cl₂NO₂

MW 293.21

InChIKey XYCMOTOFHFTUIU-AQIMZRKQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 2.095

PSA 46.07

MR 77.0552

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.31448

PM7_Total_Energy_ev -3171.40288

PM7_Electronic_Energy_ev -22186.75391

PM7_Dipole_Debye 10.27189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.329

PM7_LUMO_Energy_ev -3.553

PM7_COSMO_Area_square_ang 300.54

PM7_COSMO_Volue_cubic_ang 351.47

PM7_Electron_Affinity_ev 3.553

PM7_Ionization_Energy_ev 12.329

PM7_Energy_Gap_ev 8.776

PM7_Global_Hardness_ev 4.388

PM7_Global_Softness_ev 0.22789425706472197

PM7_Chemical_Potential_ev -7.941

PM7_Electronigativity_ev 7.941

PM7_Back_Donation_Energy_ev -1.097

PM7_Electrophilicity_ev 7.185446786690975

OPENEYE_Name ~{tert}-butyl-[(2~{S})-3-(2,5-dichlorophenoxy)-2-hydroxy-propyl]ammonium

SMILES c1cc(c(cc1Cl)OCC(C[NH2+]C(C)(C)C)O)Cl

Canonical_SMILES O[C@@H](C[NH2+]C(C)(C)C)COc1cc(Cl)ccc1Cl

InChI 1/C13H19Cl2NO2/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3/p+1/fC13H20Cl2NO2/h16H/q+1

InChI_3D 1S/C13H19Cl2NO2/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3/p+1/t10-/m0/s1

AuxInfo 1/1/N:7,8,9,1,2,3,10,11,5,12,6,4,13,17,18,14,15,16/E:(1,2,3)/F:m/E:m/rA:38cCCCCCCCCCCCCCN+OOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;;s10s11;s7s8s9;s10s13;s12;s4s11;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s14;s15;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.7527,8.0001,0;.7498,7.0031,0;2.7497,6.9972,0;1.7438,5.0001,0;1.7379,3.0001,0;1.7409,4.0001,0;1.7497,7.0001,0;1.7468,6.0001,0;2.7409,3.9972,0;1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.2527,7.9986,0;1.2527,8.0016,0;1.7542,8.5001,0;.7512,7.5031,0;.7483,6.5031,0;.2498,7.0045,0;2.7483,6.4972,0;2.7512,7.4972,0;3.2497,6.9957,0;2.2438,4.9987,0;1.2439,5.0016,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2409,4.0016,0;2.2468,5.9987,0;2.9922,4.4295,0;1.2468,6.0016,0;

Duplicates DB13508_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13508_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13508_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13508_s0_p7.sdf

Formula	C₁₃H₂₀Cl₂NO₂
MW	293.21
InChIKey	XYCMOTOFHFTUIU-AQIMZRKQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	2.095
PSA	46.07
MR	77.0552
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.31448
PM7_Total_Energy_ev	-3171.40288
PM7_Electronic_Energy_ev	-22186.75391
PM7_Dipole_Debye	10.27189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.329
PM7_LUMO_Energy_ev	-3.553
PM7_COSMO_Area_square_ang	300.54
PM7_COSMO_Volue_cubic_ang	351.47
PM7_Electron_Affinity_ev	3.553
PM7_Ionization_Energy_ev	12.329
PM7_Energy_Gap_ev	8.776
PM7_Global_Hardness_ev	4.388
PM7_Global_Softness_ev	0.22789425706472197
PM7_Chemical_Potential_ev	-7.941
PM7_Electronigativity_ev	7.941
PM7_Back_Donation_Energy_ev	-1.097
PM7_Electrophilicity_ev	7.185446786690975
OPENEYE_Name	~{tert}-butyl-[(2~{S})-3-(2,5-dichlorophenoxy)-2-hydroxy-propyl]ammonium
SMILES	c1cc(c(cc1Cl)OCC(C[NH2+]C(C)(C)C)O)Cl
Canonical_SMILES	O[C@@H](C[NH2+]C(C)(C)C)COc1cc(Cl)ccc1Cl
InChI	1/C13H19Cl2NO2/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3/p+1/fC13H20Cl2NO2/h16H/q+1
InChI_3D	1S/C13H19Cl2NO2/c1-13(2,3)16-7-10(17)8-18-12-6-9(14)4-5-11(12)15/h4-6,10,16-17H,7-8H2,1-3H3/p+1/t10-/m0/s1
AuxInfo	1/1/N:7,8,9,1,2,3,10,11,5,12,6,4,13,17,18,14,15,16/E:(1,2,3)/F:m/E:m/rA:38cCCCCCCCCCCCCCN+OOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;;s10s11;s7s8s9;s10s13;s12;s4s11;s5;s6;s1;s2;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s14;s15;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.7527,8.0001,0;.7498,7.0031,0;2.7497,6.9972,0;1.7438,5.0001,0;1.7379,3.0001,0;1.7409,4.0001,0;1.7497,7.0001,0;1.7468,6.0001,0;2.7409,3.9972,0;1.735,2.0001,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;2.2527,7.9986,0;1.2527,8.0016,0;1.7542,8.5001,0;.7512,7.5031,0;.7483,6.5031,0;.2498,7.0045,0;2.7483,6.4972,0;2.7512,7.4972,0;3.2497,6.9957,0;2.2438,4.9987,0;1.2439,5.0016,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2409,4.0016,0;2.2468,5.9987,0;2.9922,4.4295,0;1.2468,6.0016,0;
Duplicates	DB13508_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13508_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13508_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13508_s0_p7.sdf