CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109144 (9805)

Formula C₂₀H₂₄ClN₃O₃

MW 389.88

InChIKey GFUVHPKMWLLILC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 4.0572

PSA 64.55

MR 108.204

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.07688

PM7_Total_Energy_ev -4490.76598

PM7_Electronic_Energy_ev -33428.77196

PM7_Dipole_Debye 6.65241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.074

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 421.08

PM7_COSMO_Volue_cubic_ang 458.3

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 9.074

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -5.087

PM7_Electronigativity_ev 5.087

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 3.2452431652871834

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

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

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

InChI 1/C20H24ClN3O3/c1-2-26-20(25)16-3-5-17(6-4-16)27-14-11-15-9-12-24(13-10-15)19-8-7-18(21)22-23-19/h3-8,15H,2,9-14H2,1H3

InChI_3D 1S/C20H24ClN3O3/c1-2-26-20(25)16-3-5-17(6-4-16)27-14-11-15-9-12-24(13-10-15)19-8-7-18(21)22-23-19/h3-8,15H,2,9-14H2,1H3

AuxInfo 1/0/N:17,19,1,2,3,4,6,5,12,13,18,14,15,20,16,7,8,10,9,11,27,22,21,23,24,26,25/E:(3,4)(5,6)(9,10)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;;s16;s17;s18;d9;d10s21;s9s14s15;d11;s8s20;s11s19;s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-1.6331,7.3978,0;-2.9664,8.5079,0;-2.2762,6.6253,0;-3.6096,7.7354,0;;.8674,-.4976,0;-1.9814,8.3352,0;-3.2678,6.7902,0;0,1.0051,0;1.7348,0,0;-1.3416,9.1037,0;-2.6114,1.5027,0;-1.7483,3.0078,0;-1.7395,1.0026,0;-.8763,2.5077,0;-2.6114,2.5028,0;-.4076,11.5791,0;-3.2163,4.1449,0;-1.0474,10.8106,0;-3.5619,5.0833,0;.8674,1.5126,0;1.7348,1.0051,0;-.8675,1.5026,0;-.3561,8.9339,0;-3.9076,6.0216,0;-1.6873,10.0421,0;2.6001,-.5012,0;-1.1402,7.3136,0;-3.1386,8.9773,0;-2.102,6.1566,0;-4.1021,7.8218,0;-.4327,-.2506,0;.8674,-.9976,0;-3.1039,1.5891,0;-2.7815,1.0326,0;-1.4284,3.392,0;-2.0715,3.3892,0;-2.0605,.6193,0;-1.4185,.6193,0;-.3833,2.4242,0;-.7076,2.9784,0;-3.1037,2.415,0;-.7919,11.899,0;-.0233,11.2592,0;-.0877,11.9634,0;-3.6855,3.9721,0;-2.7471,4.3177,0;-.6632,10.4907,0;-1.4317,11.1305,0;-4.0311,4.9104,0;-3.0928,5.2561,0;

Duplicates CHEMBL109144

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109144.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109144.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109144.sdf

Formula	C₂₀H₂₄ClN₃O₃
MW	389.88
InChIKey	GFUVHPKMWLLILC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	4.0572
PSA	64.55
MR	108.204
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.07688
PM7_Total_Energy_ev	-4490.76598
PM7_Electronic_Energy_ev	-33428.77196
PM7_Dipole_Debye	6.65241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.074
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	421.08
PM7_COSMO_Volue_cubic_ang	458.3
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	9.074
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-5.087
PM7_Electronigativity_ev	5.087
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	3.2452431652871834
OPENEYE_Name	ethyl 4-[2-[1-(6-chloropyridazin-3-yl)-4-piperidyl]ethoxy]benzoate
SMILES	c1cc(ccc1C(=O)OCC)OCCC2CCN(CC2)c3ccc(nn3)Cl
Canonical_SMILES	CCOC(=O)c1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)Cl
InChI	1/C20H24ClN3O3/c1-2-26-20(25)16-3-5-17(6-4-16)27-14-11-15-9-12-24(13-10-15)19-8-7-18(21)22-23-19/h3-8,15H,2,9-14H2,1H3
InChI_3D	1S/C20H24ClN3O3/c1-2-26-20(25)16-3-5-17(6-4-16)27-14-11-15-9-12-24(13-10-15)19-8-7-18(21)22-23-19/h3-8,15H,2,9-14H2,1H3
AuxInfo	1/0/N:17,19,1,2,3,4,6,5,12,13,18,14,15,20,16,7,8,10,9,11,27,22,21,23,24,26,25/E:(3,4)(5,6)(9,10)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;;s16;s17;s18;d9;d10s21;s9s14s15;d11;s8s20;s11s19;s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:-1.6331,7.3978,0;-2.9664,8.5079,0;-2.2762,6.6253,0;-3.6096,7.7354,0;;.8674,-.4976,0;-1.9814,8.3352,0;-3.2678,6.7902,0;0,1.0051,0;1.7348,0,0;-1.3416,9.1037,0;-2.6114,1.5027,0;-1.7483,3.0078,0;-1.7395,1.0026,0;-.8763,2.5077,0;-2.6114,2.5028,0;-.4076,11.5791,0;-3.2163,4.1449,0;-1.0474,10.8106,0;-3.5619,5.0833,0;.8674,1.5126,0;1.7348,1.0051,0;-.8675,1.5026,0;-.3561,8.9339,0;-3.9076,6.0216,0;-1.6873,10.0421,0;2.6001,-.5012,0;-1.1402,7.3136,0;-3.1386,8.9773,0;-2.102,6.1566,0;-4.1021,7.8218,0;-.4327,-.2506,0;.8674,-.9976,0;-3.1039,1.5891,0;-2.7815,1.0326,0;-1.4284,3.392,0;-2.0715,3.3892,0;-2.0605,.6193,0;-1.4185,.6193,0;-.3833,2.4242,0;-.7076,2.9784,0;-3.1037,2.415,0;-.7919,11.899,0;-.0233,11.2592,0;-.0877,11.9634,0;-3.6855,3.9721,0;-2.7471,4.3177,0;-.6632,10.4907,0;-1.4317,11.1305,0;-4.0311,4.9104,0;-3.0928,5.2561,0;
Duplicates	CHEMBL109144
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109144.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109144.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109144.sdf