CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13508_s0_p0 (11269)

Formula C₁₃H₁₉Cl₂NO₂

MW 292.2

InChIKey XYCMOTOFHFTUIU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 3.5121

PSA 41.49

MR 75.7975

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.79686

PM7_Total_Energy_ev -3163.84382

PM7_Electronic_Energy_ev -21664.21245

PM7_Dipole_Debye 4.19821

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.228

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 305.12

PM7_COSMO_Volue_cubic_ang 353.38

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 9.228

PM7_Energy_Gap_ev 8.679

PM7_Global_Hardness_ev 4.3395

PM7_Global_Softness_ev 0.23044129508007835

PM7_Chemical_Potential_ev -4.8885

PM7_Electronigativity_ev 4.8885

PM7_Back_Donation_Energy_ev -1.084875

PM7_Electrophilicity_ev 2.7534776183892156

OPENEYE_Name (2~{S})-1-(~{tert}-butylamino)-3-(2,5-dichlorophenoxy)propan-2-ol

SMILES c1cc(c(cc1Cl)OCC(CNC(C)(C)C)O)Cl

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

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

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/t10-/m0/s1

AuxInfo 1/0/N:7,8,9,1,2,3,10,11,5,12,6,4,13,17,18,14,15,16/E:(1,2,3)/rA:37cCCCCCCCCCCCCCNOOClClHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;.0177,7.0052,0;1.3848,7.3672,0;.3797,5.6381,0;1.7438,5.0001,0;1.7379,3.0001,0;1.7409,4.0001,0;.8823,6.5027,0;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;-.2336,6.573,0;.269,7.4375,0;-.4146,7.2565,0;1.8171,7.1159,0;1.6361,7.7995,0;.9525,7.6185,0;.812,5.3869,0;-.0526,5.8894,0;.1284,5.2059,0;1.2439,5.0016,0;2.2438,4.9987,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2409,4.0016,0;2.1805,6.2488,0;2.9922,4.4295,0;

Duplicates DB13508_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13508_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13508_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13508_s0_p0.sdf

Formula	C₁₃H₁₉Cl₂NO₂
MW	292.2
InChIKey	XYCMOTOFHFTUIU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	3.5121
PSA	41.49
MR	75.7975
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.79686
PM7_Total_Energy_ev	-3163.84382
PM7_Electronic_Energy_ev	-21664.21245
PM7_Dipole_Debye	4.19821
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.228
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	305.12
PM7_COSMO_Volue_cubic_ang	353.38
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	9.228
PM7_Energy_Gap_ev	8.679
PM7_Global_Hardness_ev	4.3395
PM7_Global_Softness_ev	0.23044129508007835
PM7_Chemical_Potential_ev	-4.8885
PM7_Electronigativity_ev	4.8885
PM7_Back_Donation_Energy_ev	-1.084875
PM7_Electrophilicity_ev	2.7534776183892156
OPENEYE_Name	(2~{S})-1-(~{tert}-butylamino)-3-(2,5-dichlorophenoxy)propan-2-ol
SMILES	c1cc(c(cc1Cl)OCC(CNC(C)(C)C)O)Cl
Canonical_SMILES	O[C@H](COc1cc(Cl)ccc1Cl)CNC(C)(C)C
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
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/t10-/m0/s1
AuxInfo	1/0/N:7,8,9,1,2,3,10,11,5,12,6,4,13,17,18,14,15,16/E:(1,2,3)/rA:37cCCCCCCCCCCCCCNOOClClHHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;.0177,7.0052,0;1.3848,7.3672,0;.3797,5.6381,0;1.7438,5.0001,0;1.7379,3.0001,0;1.7409,4.0001,0;.8823,6.5027,0;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;-.2336,6.573,0;.269,7.4375,0;-.4146,7.2565,0;1.8171,7.1159,0;1.6361,7.7995,0;.9525,7.6185,0;.812,5.3869,0;-.0526,5.8894,0;.1284,5.2059,0;1.2439,5.0016,0;2.2438,4.9987,0;2.2379,2.9987,0;1.2379,3.0016,0;1.2409,4.0016,0;2.1805,6.2488,0;2.9922,4.4295,0;
Duplicates	DB13508_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13508_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13508_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13508_s0_p0.sdf