CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107925 (8484)

Formula C₁₈H₂₀ClN₃O₂

MW 345.83

InChIKey ZLKXCFJTGDNRLO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 3.693

PSA 55.32

MR 97.5055

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.00835

PM7_Total_Energy_ev -3895.14105

PM7_Electronic_Energy_ev -27676.49403

PM7_Dipole_Debye 4.2613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.106

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 371.83

PM7_COSMO_Volue_cubic_ang 405.81

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 9.106

PM7_Energy_Gap_ev 7.977

PM7_Global_Hardness_ev 3.9885

PM7_Global_Softness_ev 0.2507208223642974

PM7_Chemical_Potential_ev -5.1175

PM7_Electronigativity_ev 5.1175

PM7_Back_Donation_Energy_ev -0.997125

PM7_Electrophilicity_ev 3.283039519869625

OPENEYE_Name 4-[2-[1-(6-chloropyridazin-3-yl)-4-piperidyl]ethoxy]benzaldehyde

SMILES c1cc(ccc1C=O)OCCC2CCN(CC2)c3ccc(nn3)Cl

Canonical_SMILES O=Cc1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)Cl

InChI 1/C18H20ClN3O2/c19-17-5-6-18(21-20-17)22-10-7-14(8-11-22)9-12-24-16-3-1-15(13-23)2-4-16/h1-6,13-14H,7-12H2

InChI_3D 1S/C18H20ClN3O2/c19-17-5-6-18(21-20-17)22-10-7-14(8-11-22)9-12-24-16-3-1-15(13-23)2-4-16/h1-6,13-14H,7-12H2

AuxInfo 1/0/N:1,2,3,4,6,5,12,13,17,14,15,18,11,16,7,8,10,9,24,20,19,21,22,23/E:(1,2)(3,4)(7,8)(10,11)/rA:44nCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;s16;s17;d9;d10s19;s9s14s15;d11;s8s18;s10;s1;s2;s3;s4;s5;s6;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;/rC:-7.2587,4.3253,0;-8.5856,3.2075,0;-6.6111,3.5565,0;-7.938,2.4387,0;;.8674,-.4976,0;-8.2427,4.1469,0;-6.9475,2.6093,0;0,1.0051,0;1.7348,0,0;-8.8869,4.9117,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;-2.6114,2.5028,0;-4.3342,2.1956,0;-5.3187,2.02,0;.8674,1.5126,0;1.7348,1.0051,0;-.8675,1.5026,0;-8.5467,5.852,0;-6.3032,1.8445,0;2.6001,-.5012,0;-7.0893,4.7957,0;-9.078,3.1204,0;-6.1191,3.6457,0;-8.1095,1.969,0;-.4327,-.2506,0;.8674,-.9976,0;-9.3792,4.8239,0;-2.0715,3.3892,0;-1.4284,3.392,0;-2.7815,1.0326,0;-3.1039,1.5891,0;-.7076,2.9784,0;-.3833,2.4242,0;-1.4185,.6193,0;-2.0605,.6193,0;-2.7842,2.9719,0;-4.2465,1.7033,0;-4.422,2.6878,0;-5.2309,1.5278,0;-5.4065,2.5123,0;

Duplicates CHEMBL107925

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107925.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107925.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107925.sdf

Formula	C₁₈H₂₀ClN₃O₂
MW	345.83
InChIKey	ZLKXCFJTGDNRLO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	3.693
PSA	55.32
MR	97.5055
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.00835
PM7_Total_Energy_ev	-3895.14105
PM7_Electronic_Energy_ev	-27676.49403
PM7_Dipole_Debye	4.2613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.106
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	371.83
PM7_COSMO_Volue_cubic_ang	405.81
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	9.106
PM7_Energy_Gap_ev	7.977
PM7_Global_Hardness_ev	3.9885
PM7_Global_Softness_ev	0.2507208223642974
PM7_Chemical_Potential_ev	-5.1175
PM7_Electronigativity_ev	5.1175
PM7_Back_Donation_Energy_ev	-0.997125
PM7_Electrophilicity_ev	3.283039519869625
OPENEYE_Name	4-[2-[1-(6-chloropyridazin-3-yl)-4-piperidyl]ethoxy]benzaldehyde
SMILES	c1cc(ccc1C=O)OCCC2CCN(CC2)c3ccc(nn3)Cl
Canonical_SMILES	O=Cc1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)Cl
InChI	1/C18H20ClN3O2/c19-17-5-6-18(21-20-17)22-10-7-14(8-11-22)9-12-24-16-3-1-15(13-23)2-4-16/h1-6,13-14H,7-12H2
InChI_3D	1S/C18H20ClN3O2/c19-17-5-6-18(21-20-17)22-10-7-14(8-11-22)9-12-24-16-3-1-15(13-23)2-4-16/h1-6,13-14H,7-12H2
AuxInfo	1/0/N:1,2,3,4,6,5,12,13,17,14,15,18,11,16,7,8,10,9,24,20,19,21,22,23/E:(1,2)(3,4)(7,8)(10,11)/rA:44nCCCCCCCCCCCCCCCCCCNNNOOClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;s16;s17;d9;d10s19;s9s14s15;d11;s8s18;s10;s1;s2;s3;s4;s5;s6;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s18;s18;/rC:-7.2587,4.3253,0;-8.5856,3.2075,0;-6.6111,3.5565,0;-7.938,2.4387,0;;.8674,-.4976,0;-8.2427,4.1469,0;-6.9475,2.6093,0;0,1.0051,0;1.7348,0,0;-8.8869,4.9117,0;-1.7483,3.0078,0;-2.6114,1.5027,0;-.8763,2.5077,0;-1.7395,1.0026,0;-2.6114,2.5028,0;-4.3342,2.1956,0;-5.3187,2.02,0;.8674,1.5126,0;1.7348,1.0051,0;-.8675,1.5026,0;-8.5467,5.852,0;-6.3032,1.8445,0;2.6001,-.5012,0;-7.0893,4.7957,0;-9.078,3.1204,0;-6.1191,3.6457,0;-8.1095,1.969,0;-.4327,-.2506,0;.8674,-.9976,0;-9.3792,4.8239,0;-2.0715,3.3892,0;-1.4284,3.392,0;-2.7815,1.0326,0;-3.1039,1.5891,0;-.7076,2.9784,0;-.3833,2.4242,0;-1.4185,.6193,0;-2.0605,.6193,0;-2.7842,2.9719,0;-4.2465,1.7033,0;-4.422,2.6878,0;-5.2309,1.5278,0;-5.4065,2.5123,0;
Duplicates	CHEMBL107925
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107925.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107925.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107925.sdf