CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109201 (9867)

Formula C₂₅H₂₇ClN₄O₂

MW 450.97

InChIKey WJSNFDWMECWHPM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 7.2

logP 5.4312

PSA 59.84

MR 131.148

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.91533

PM7_Total_Energy_ev -5033.96833

PM7_Electronic_Energy_ev -39616.01239

PM7_Dipole_Debye 3.9539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -1.086

PM7_COSMO_Area_square_ang 493.52

PM7_COSMO_Volue_cubic_ang 539.56

PM7_Electron_Affinity_ev 1.086

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -4.9925

PM7_Electronigativity_ev 4.9925

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 3.190203027006272

OPENEYE_Name (~{E})-~{N}-benzyloxy-1-[4-[2-[1-(6-chloropyridazin-3-yl)-4-piperidyl]ethoxy]phenyl]methanimine

SMILES c1ccc(cc1)CON=Cc2ccc(cc2)OCCC3CCN(CC3)c4ccc(nn4)Cl

Canonical_SMILES Clc1ccc(nn1)N1CCC(CC1)CCOc1ccc(cc1)/C=N/OCc1ccccc1

InChI 1/C25H27ClN4O2/c26-24-10-11-25(29-28-24)30-15-12-20(13-16-30)14-17-31-23-8-6-21(7-9-23)18-27-32-19-22-4-2-1-3-5-22/h1-11,18,20H,12-17,19H2

InChI_3D 1S/C25H27ClN4O2/c26-24-10-11-25(29-28-24)30-15-12-20(13-16-30)14-17-31-23-8-6-21(7-9-23)18-27-32-19-22-4-2-1-3-5-22/h1-11,18,20H,12-17,19H2/b27-18+

AuxInfo 1/0/N:1,2,3,6,7,4,5,8,9,11,10,18,19,24,20,21,25,17,23,22,12,13,14,16,15,32,28,27,26,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;s4d5;d6s7;s8d9;s10;s11;s12;;;s18;s19;s18s19;s13;s22;s24;d15;d16s26;w17;s15s20s21;s14s25;s23s28;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;/rC:-14.4638,4.7969,0;-14.1263,5.7383,0;-13.8217,4.0302,0;-7.2587,4.3253,0;-8.5856,3.2075,0;-13.1367,5.9148,0;-12.8321,4.2067,0;-6.6111,3.5565,0;-7.938,2.4387,0;;.8674,-.4976,0;-8.2427,4.1469,0;-12.4846,5.1498,0;-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;-11.5001,5.3254,0;-4.3342,2.1956,0;-5.3187,2.02,0;.8674,1.5126,0;1.7348,1.0051,0;-9.8714,4.7361,0;-.8675,1.5026,0;-6.3032,1.8445,0;-10.5157,5.5009,0;2.6001,-.5012,0;-14.956,4.7092,0;-14.449,6.1202,0;-13.9925,3.5603,0;-7.0893,4.7957,0;-9.078,3.1204,0;-12.968,6.3854,0;-12.5111,3.8233,0;-6.1191,3.6457,0;-8.1095,1.969,0;-.4327,-.2506,0;.8674,-.9976,0;-8.7168,5.3818,0;-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;-11.5879,5.8176,0;-11.4124,4.8332,0;-4.2465,1.7033,0;-4.422,2.6878,0;-5.2309,1.5278,0;-5.4065,2.5123,0;

Duplicates CHEMBL109201

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109201.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109201.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109201.sdf

Formula	C₂₅H₂₇ClN₄O₂
MW	450.97
InChIKey	WJSNFDWMECWHPM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	7.2
logP	5.4312
PSA	59.84
MR	131.148
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.91533
PM7_Total_Energy_ev	-5033.96833
PM7_Electronic_Energy_ev	-39616.01239
PM7_Dipole_Debye	3.9539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-1.086
PM7_COSMO_Area_square_ang	493.52
PM7_COSMO_Volue_cubic_ang	539.56
PM7_Electron_Affinity_ev	1.086
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-4.9925
PM7_Electronigativity_ev	4.9925
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	3.190203027006272
OPENEYE_Name	(~{E})-~{N}-benzyloxy-1-[4-[2-[1-(6-chloropyridazin-3-yl)-4-piperidyl]ethoxy]phenyl]methanimine
SMILES	c1ccc(cc1)CON=Cc2ccc(cc2)OCCC3CCN(CC3)c4ccc(nn4)Cl
Canonical_SMILES	Clc1ccc(nn1)N1CCC(CC1)CCOc1ccc(cc1)/C=N/OCc1ccccc1
InChI	1/C25H27ClN4O2/c26-24-10-11-25(29-28-24)30-15-12-20(13-16-30)14-17-31-23-8-6-21(7-9-23)18-27-32-19-22-4-2-1-3-5-22/h1-11,18,20H,12-17,19H2
InChI_3D	1S/C25H27ClN4O2/c26-24-10-11-25(29-28-24)30-15-12-20(13-16-30)14-17-31-23-8-6-21(7-9-23)18-27-32-19-22-4-2-1-3-5-22/h1-11,18,20H,12-17,19H2/b27-18+
AuxInfo	1/0/N:1,2,3,6,7,4,5,8,9,11,10,18,19,24,20,21,25,17,23,22,12,13,14,16,15,32,28,27,26,29,30,31/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;d10;s4d5;d6s7;s8d9;s10;s11;s12;;;s18;s19;s18s19;s13;s22;s24;d15;d16s26;w17;s15s20s21;s14s25;s23s28;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;/rC:-14.4638,4.7969,0;-14.1263,5.7383,0;-13.8217,4.0302,0;-7.2587,4.3253,0;-8.5856,3.2075,0;-13.1367,5.9148,0;-12.8321,4.2067,0;-6.6111,3.5565,0;-7.938,2.4387,0;;.8674,-.4976,0;-8.2427,4.1469,0;-12.4846,5.1498,0;-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;-11.5001,5.3254,0;-4.3342,2.1956,0;-5.3187,2.02,0;.8674,1.5126,0;1.7348,1.0051,0;-9.8714,4.7361,0;-.8675,1.5026,0;-6.3032,1.8445,0;-10.5157,5.5009,0;2.6001,-.5012,0;-14.956,4.7092,0;-14.449,6.1202,0;-13.9925,3.5603,0;-7.0893,4.7957,0;-9.078,3.1204,0;-12.968,6.3854,0;-12.5111,3.8233,0;-6.1191,3.6457,0;-8.1095,1.969,0;-.4327,-.2506,0;.8674,-.9976,0;-8.7168,5.3818,0;-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;-11.5879,5.8176,0;-11.4124,4.8332,0;-4.2465,1.7033,0;-4.422,2.6878,0;-5.2309,1.5278,0;-5.4065,2.5123,0;
Duplicates	CHEMBL109201
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109201.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109201.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109201.sdf