CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103664_p0 (3769)

Formula C₁₂H₁₄Cl₂N₂O₂

MW 289.16

InChIKey OLMVHNZKOMIZER-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 2.275

PSA 41.57

MR 75.7847

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.48863

PM7_Total_Energy_ev -3159.22406

PM7_Electronic_Energy_ev -20561.382

PM7_Dipole_Debye 3.39347

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.158

PM7_LUMO_Energy_ev -0.768

PM7_COSMO_Area_square_ang 282.53

PM7_COSMO_Volue_cubic_ang 317.36

PM7_Electron_Affinity_ev 0.768

PM7_Ionization_Energy_ev 9.158

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -4.963

PM7_Electronigativity_ev 4.963

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 2.9358008343265793

OPENEYE_Name ~{N}-(2,6-dichlorophenyl)-2-morpholino-acetamide

SMILES c1cc(c(c(c1)Cl)NC(=O)CN2CCOCC2)Cl

Canonical_SMILES O=C(Nc1c(Cl)cccc1Cl)CN1CCOCC1

InChI 1/C12H14Cl2N2O2/c13-9-2-1-3-10(14)12(9)15-11(17)8-16-4-6-18-7-5-16/h1-3H,4-8H2,(H,15,17)/f/h15H

InChI_3D 1S/C12H14Cl2N2O2/c13-9-2-1-3-10(14)12(9)15-11(17)8-16-4-6-18-7-5-16/h1-3H,4-8H2,(H,15,17)

AuxInfo 1/1/N:1,2,3,8,9,10,11,12,5,6,7,4,17,18,14,13,15,16/E:(2,3)(4,5)(6,7)(9,10)(13,14)/F:m/E:m/rA:32nCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s8;s9;s7;s8s9s12;s4s7;d7;s10s11;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:1.7425,-6.0026,0;2.6056,-5.4976,0;.8705,-5.5026,0;1.7335,-3.9975,0;2.6055,-4.4975,0;.8616,-4.4975,0;.8675,-2.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-.4975,0;1.7335,-2.9975,0;.0015,-2.9975,0;.8675,1.5129,0;3.4708,-3.9962,0;-.0059,-4.0001,0;1.7447,-6.5026,0;3.0393,-5.7463,0;.4389,-5.7552,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.1665,-2.7475,0;

Duplicates CHEMBL103664_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103664_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103664_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103664_p0.sdf

Formula	C₁₂H₁₄Cl₂N₂O₂
MW	289.16
InChIKey	OLMVHNZKOMIZER-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	2.275
PSA	41.57
MR	75.7847
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.48863
PM7_Total_Energy_ev	-3159.22406
PM7_Electronic_Energy_ev	-20561.382
PM7_Dipole_Debye	3.39347
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.158
PM7_LUMO_Energy_ev	-0.768
PM7_COSMO_Area_square_ang	282.53
PM7_COSMO_Volue_cubic_ang	317.36
PM7_Electron_Affinity_ev	0.768
PM7_Ionization_Energy_ev	9.158
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-4.963
PM7_Electronigativity_ev	4.963
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	2.9358008343265793
OPENEYE_Name	~{N}-(2,6-dichlorophenyl)-2-morpholino-acetamide
SMILES	c1cc(c(c(c1)Cl)NC(=O)CN2CCOCC2)Cl
Canonical_SMILES	O=C(Nc1c(Cl)cccc1Cl)CN1CCOCC1
InChI	1/C12H14Cl2N2O2/c13-9-2-1-3-10(14)12(9)15-11(17)8-16-4-6-18-7-5-16/h1-3H,4-8H2,(H,15,17)/f/h15H
InChI_3D	1S/C12H14Cl2N2O2/c13-9-2-1-3-10(14)12(9)15-11(17)8-16-4-6-18-7-5-16/h1-3H,4-8H2,(H,15,17)
AuxInfo	1/1/N:1,2,3,8,9,10,11,12,5,6,7,4,17,18,14,13,15,16/E:(2,3)(4,5)(6,7)(9,10)(13,14)/F:m/E:m/rA:32nCCCCCCCCCCCCNNOOClClHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;s8;s9;s7;s8s9s12;s4s7;d7;s10s11;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;/rC:1.7425,-6.0026,0;2.6056,-5.4976,0;.8705,-5.5026,0;1.7335,-3.9975,0;2.6055,-4.4975,0;.8616,-4.4975,0;.8675,-2.4975,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-1.4975,0;.8675,-.4975,0;1.7335,-2.9975,0;.0015,-2.9975,0;.8675,1.5129,0;3.4708,-3.9962,0;-.0059,-4.0001,0;1.7447,-6.5026,0;3.0393,-5.7463,0;.4389,-5.7552,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.1665,-2.7475,0;
Duplicates	CHEMBL103664_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103664_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103664_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103664_p0.sdf