CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13758_p0 (11541)

Formula C₁₂H₁₆ClNO₃

MW 257.72

InChIKey XZTYGFHCIAKPGJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 1.8236

PSA 38.77

MR 66.16

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.01833

PM7_Total_Energy_ev -3028.15623

PM7_Electronic_Energy_ev -17887.9392

PM7_Dipole_Debye 4.76295

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -0.405

PM7_COSMO_Area_square_ang 297.17

PM7_COSMO_Volue_cubic_ang 305.77

PM7_Electron_Affinity_ev 0.405

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 8.701

PM7_Global_Hardness_ev 4.3505

PM7_Global_Softness_ev 0.22985863693828296

PM7_Chemical_Potential_ev -4.7555

PM7_Electronigativity_ev 4.7555

PM7_Back_Donation_Energy_ev -1.087625

PM7_Electrophilicity_ev 2.599101281461901

OPENEYE_Name 2-(dimethylamino)ethyl 2-(4-chlorophenoxy)acetate

SMILES c1cc(ccc1OCC(=O)OCCN(C)C)Cl

Canonical_SMILES CN(CCOC(=O)COc1ccc(cc1)Cl)C

InChI 1/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3

InChI_3D 1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3

AuxInfo 1/0/N:8,9,3,4,1,2,11,12,10,6,5,7,17,13,14,16,15/E:(1,2)(3,4)(5,6)/rA:33nCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;;s11;s8s9s11;d7;s5s10;s7s12;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,-2,0;-6.0622,-2.5,0;-5.1962,-4,0;-.866,-1.5,0;-4.3301,-2.5,0;-3.4641,-2,0;-5.1962,-3,0;-1.7321,-3,0;0,-1,0;-2.5981,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.8122,-2.067,0;-6.3122,-2.933,0;-6.4952,-2.25,0;-5.6962,-4,0;-4.6962,-4,0;-5.1962,-4.5,0;-.616,-1.933,0;-1.116,-1.067,0;-4.5801,-2.067,0;-4.0801,-2.933,0;-3.2141,-2.433,0;-3.7141,-1.567,0;

Duplicates DB13758_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13758_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13758_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13758_p0.sdf

Formula	C₁₂H₁₆ClNO₃
MW	257.72
InChIKey	XZTYGFHCIAKPGJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	1.8236
PSA	38.77
MR	66.16
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.01833
PM7_Total_Energy_ev	-3028.15623
PM7_Electronic_Energy_ev	-17887.9392
PM7_Dipole_Debye	4.76295
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-0.405
PM7_COSMO_Area_square_ang	297.17
PM7_COSMO_Volue_cubic_ang	305.77
PM7_Electron_Affinity_ev	0.405
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	8.701
PM7_Global_Hardness_ev	4.3505
PM7_Global_Softness_ev	0.22985863693828296
PM7_Chemical_Potential_ev	-4.7555
PM7_Electronigativity_ev	4.7555
PM7_Back_Donation_Energy_ev	-1.087625
PM7_Electrophilicity_ev	2.599101281461901
OPENEYE_Name	2-(dimethylamino)ethyl 2-(4-chlorophenoxy)acetate
SMILES	c1cc(ccc1OCC(=O)OCCN(C)C)Cl
Canonical_SMILES	CN(CCOC(=O)COc1ccc(cc1)Cl)C
InChI	1/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3
InChI_3D	1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3
AuxInfo	1/0/N:8,9,3,4,1,2,11,12,10,6,5,7,17,13,14,16,15/E:(1,2)(3,4)(5,6)/rA:33nCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s7;;s11;s8s9s11;d7;s5s10;s7s12;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,-2,0;-6.0622,-2.5,0;-5.1962,-4,0;-.866,-1.5,0;-4.3301,-2.5,0;-3.4641,-2,0;-5.1962,-3,0;-1.7321,-3,0;0,-1,0;-2.5981,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.8122,-2.067,0;-6.3122,-2.933,0;-6.4952,-2.25,0;-5.6962,-4,0;-4.6962,-4,0;-5.1962,-4.5,0;-.616,-1.933,0;-1.116,-1.067,0;-4.5801,-2.067,0;-4.0801,-2.933,0;-3.2141,-2.433,0;-3.7141,-1.567,0;
Duplicates	DB13758_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13758_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13758_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13758_p0.sdf