CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06421_p0 (5834)

Formula C₁₃H₂₀ClN₃O

MW 269.77

InChIKey YEYAKZXEBSVURO-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.9659

PSA 58.36

MR 75.7836

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.0112

PM7_Total_Energy_ev -2987.9686

PM7_Electronic_Energy_ev -19937.17905

PM7_Dipole_Debye 4.78003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.737

PM7_LUMO_Energy_ev -0.416

PM7_COSMO_Area_square_ang 311.91

PM7_COSMO_Volue_cubic_ang 333.8

PM7_Electron_Affinity_ev 0.416

PM7_Ionization_Energy_ev 8.737

PM7_Energy_Gap_ev 8.321

PM7_Global_Hardness_ev 4.1605

PM7_Global_Softness_ev 0.24035572647518327

PM7_Chemical_Potential_ev -4.5765

PM7_Electronigativity_ev 4.5765

PM7_Back_Donation_Energy_ev -1.040125

PM7_Electrophilicity_ev 2.5170475003004444

OPENEYE_Name 4-amino-3-chloro-~{N}-[2-(diethylamino)ethyl]benzamide

SMILES c1cc(c(cc1C(=O)NCCN(CC)CC)Cl)N

Canonical_SMILES CCN(CCNC(=O)c1ccc(c(c1)Cl)N)CC

InChI 1/C13H20ClN3O/c1-3-17(4-2)8-7-16-13(18)10-5-6-12(15)11(14)9-10/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,18)/f/h16H

InChI_3D 1S/C13H20ClN3O/c1-3-17(4-2)8-7-16-13(18)10-5-6-12(15)11(14)9-10/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,18)

AuxInfo 1/1/N:8,9,10,11,1,2,12,13,3,4,6,5,7,18,14,15,16,17/E:(1,2)(3,4)/F:m/E:m/rA:38nCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;s9;;s12;s5;s7s12;s10s11s13;d7;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;6.0607,-1.51,0;4.3243,-4.5075,0;5.194,-2.0088,0;4.3258,-3.5075,0;2.5966,-1.505,0;3.4619,-2.0063,0;-1.735,2.0001,0;1.7313,-1.0038,0;4.3272,-2.5075,0;2.5995,.495,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.3101,-1.9434,0;5.8114,-1.0767,0;6.4941,-1.2607,0;4.8243,-4.5082,0;3.8243,-4.5068,0;4.3236,-5.0075,0;5.4434,-2.4422,0;4.9446,-1.5754,0;3.8258,-3.5068,0;4.8258,-3.5082,0;2.346,-1.9377,0;2.8473,-1.0724,0;3.7126,-1.5736,0;3.2113,-2.4389,0;-2.1673,1.7489,0;-1.7365,2.5001,0;1.298,-1.2531,0;

Duplicates DB06421_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06421_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06421_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06421_p0.sdf

Formula	C₁₃H₂₀ClN₃O
MW	269.77
InChIKey	YEYAKZXEBSVURO-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.9659
PSA	58.36
MR	75.7836
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.0112
PM7_Total_Energy_ev	-2987.9686
PM7_Electronic_Energy_ev	-19937.17905
PM7_Dipole_Debye	4.78003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.737
PM7_LUMO_Energy_ev	-0.416
PM7_COSMO_Area_square_ang	311.91
PM7_COSMO_Volue_cubic_ang	333.8
PM7_Electron_Affinity_ev	0.416
PM7_Ionization_Energy_ev	8.737
PM7_Energy_Gap_ev	8.321
PM7_Global_Hardness_ev	4.1605
PM7_Global_Softness_ev	0.24035572647518327
PM7_Chemical_Potential_ev	-4.5765
PM7_Electronigativity_ev	4.5765
PM7_Back_Donation_Energy_ev	-1.040125
PM7_Electrophilicity_ev	2.5170475003004444
OPENEYE_Name	4-amino-3-chloro-~{N}-[2-(diethylamino)ethyl]benzamide
SMILES	c1cc(c(cc1C(=O)NCCN(CC)CC)Cl)N
Canonical_SMILES	CCN(CCNC(=O)c1ccc(c(c1)Cl)N)CC
InChI	1/C13H20ClN3O/c1-3-17(4-2)8-7-16-13(18)10-5-6-12(15)11(14)9-10/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,18)/f/h16H
InChI_3D	1S/C13H20ClN3O/c1-3-17(4-2)8-7-16-13(18)10-5-6-12(15)11(14)9-10/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,18)
AuxInfo	1/1/N:8,9,10,11,1,2,12,13,3,4,6,5,7,18,14,15,16,17/E:(1,2)(3,4)/F:m/E:m/rA:38nCCCCCCCCCCCCCNNNOClHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;;;s8;s9;;s12;s5;s7s12;s10s11s13;d7;s6;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;6.0607,-1.51,0;4.3243,-4.5075,0;5.194,-2.0088,0;4.3258,-3.5075,0;2.5966,-1.505,0;3.4619,-2.0063,0;-1.735,2.0001,0;1.7313,-1.0038,0;4.3272,-2.5075,0;2.5995,.495,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;6.3101,-1.9434,0;5.8114,-1.0767,0;6.4941,-1.2607,0;4.8243,-4.5082,0;3.8243,-4.5068,0;4.3236,-5.0075,0;5.4434,-2.4422,0;4.9446,-1.5754,0;3.8258,-3.5068,0;4.8258,-3.5082,0;2.346,-1.9377,0;2.8473,-1.0724,0;3.7126,-1.5736,0;3.2113,-2.4389,0;-2.1673,1.7489,0;-1.7365,2.5001,0;1.298,-1.2531,0;
Duplicates	DB06421_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06421_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06421_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06421_p0.sdf