CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103664_p7 (3770)

Formula C₁₂H₁₅Cl₂N₂O₂

MW 290.17

InChIKey OLMVHNZKOMIZER-RDEQOJHWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 2.4892

PSA 42.77

MR 76.7474

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.15884

PM7_Total_Energy_ev -3166.368

PM7_Electronic_Energy_ev -20746.48646

PM7_Dipole_Debye 9.31962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.411

PM7_LUMO_Energy_ev -4.325

PM7_COSMO_Area_square_ang 286.6

PM7_COSMO_Volue_cubic_ang 321.35

PM7_Electron_Affinity_ev 4.325

PM7_Ionization_Energy_ev 12.411

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -8.368

PM7_Electronigativity_ev 8.368

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 8.65983477615632

OPENEYE_Name ~{N}-(2,6-dichlorophenyl)-2-morpholin-4-ium-4-yl-acetamide

SMILES c1cc(c(c(c1)Cl)NC(=O)C[NH+]2CCOCC2)Cl

Canonical_SMILES O=C(C[NH+]1CCOCC1)Nc1c(Cl)cccc1Cl

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)/p+1/fC12H15Cl2N2O2/h15-16H/q+1

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)/p+1

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:33nCCCCCCCCCCCCN+NOOClClHHHHHHHHHHHHHHH/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;s13;/rC:5.5544,-4.7313,0;5.8918,-3.7899,0;4.5648,-4.9078,0;4.2601,-3.1998,0;5.2497,-3.0233,0;3.9127,-4.143,0;2.6331,-2.6058,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;.8675,-.4975,0;3.6181,-2.4331,0;2.2902,-3.5452,0;.8675,1.5129,0;5.5912,-2.0834,0;2.9282,-4.3186,0;5.8771,-5.1132,0;6.3841,-3.7021,0;4.3961,-5.3785,0;-.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;1.6077,-2.1602,0;2.3744,-1.5181,0;3.7896,-1.9635,0;.5465,-.8808,0;

Duplicates CHEMBL103664_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103664_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103664_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103664_p7.sdf

Formula	C₁₂H₁₅Cl₂N₂O₂
MW	290.17
InChIKey	OLMVHNZKOMIZER-RDEQOJHWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	2.4892
PSA	42.77
MR	76.7474
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.15884
PM7_Total_Energy_ev	-3166.368
PM7_Electronic_Energy_ev	-20746.48646
PM7_Dipole_Debye	9.31962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.411
PM7_LUMO_Energy_ev	-4.325
PM7_COSMO_Area_square_ang	286.6
PM7_COSMO_Volue_cubic_ang	321.35
PM7_Electron_Affinity_ev	4.325
PM7_Ionization_Energy_ev	12.411
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-8.368
PM7_Electronigativity_ev	8.368
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	8.65983477615632
OPENEYE_Name	~{N}-(2,6-dichlorophenyl)-2-morpholin-4-ium-4-yl-acetamide
SMILES	c1cc(c(c(c1)Cl)NC(=O)C[NH+]2CCOCC2)Cl
Canonical_SMILES	O=C(C[NH+]1CCOCC1)Nc1c(Cl)cccc1Cl
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)/p+1/fC12H15Cl2N2O2/h15-16H/q+1
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)/p+1
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:33nCCCCCCCCCCCCN+NOOClClHHHHHHHHHHHHHHH/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;s13;/rC:5.5544,-4.7313,0;5.8918,-3.7899,0;4.5648,-4.9078,0;4.2601,-3.1998,0;5.2497,-3.0233,0;3.9127,-4.143,0;2.6331,-2.6058,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.9911,-1.8392,0;.8675,-.4975,0;3.6181,-2.4331,0;2.2902,-3.5452,0;.8675,1.5129,0;5.5912,-2.0834,0;2.9282,-4.3186,0;5.8771,-5.1132,0;6.3841,-3.7021,0;4.3961,-5.3785,0;-.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;1.6077,-2.1602,0;2.3744,-1.5181,0;3.7896,-1.9635,0;.5465,-.8808,0;
Duplicates	CHEMBL103664_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103664_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103664_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103664_p7.sdf