CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108945 (9576)

Formula C₂₁H₂₇ClN₄O₂

MW 402.92

InChIKey QENWHENEAQYCQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 3

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 6.44

logP 4.6394

PSA 59.84

MR 116.275

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.31876

PM7_Total_Energy_ev -4543.45746

PM7_Electronic_Energy_ev -34762.9708

PM7_Dipole_Debye 4.10229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -1.083

PM7_COSMO_Area_square_ang 448.72

PM7_COSMO_Volue_cubic_ang 486.85

PM7_Electron_Affinity_ev 1.083

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 7.774

PM7_Global_Hardness_ev 3.887

PM7_Global_Softness_ev 0.2572678157962439

PM7_Chemical_Potential_ev -4.97

PM7_Electronigativity_ev 4.97

PM7_Back_Donation_Energy_ev -0.97175

PM7_Electrophilicity_ev 3.1773732956007206

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

SMILES c1cc(ccc1C=NOC(C)C)OCCC2CCN(CC2)c3ccc(nn3)Cl

Canonical_SMILES CC(O/N=C/c1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)Cl)C

InChI 1/C21H27ClN4O2/c1-16(2)28-23-15-18-3-5-19(6-4-18)27-14-11-17-9-12-26(13-10-17)21-8-7-20(22)24-25-21/h3-8,15-17H,9-14H2,1-2H3

InChI_3D 1S/C21H27ClN4O2/c1-16(2)28-23-15-18-3-5-19(6-4-18)27-14-11-17-9-12-26(13-10-17)21-8-7-20(22)24-25-21/h3-8,15-17H,9-14H2,1-2H3/b23-15+

AuxInfo 1/0/N:17,18,1,2,3,4,6,5,12,13,19,14,15,20,11,21,16,7,8,10,9,28,24,23,22,25,26,27/E:(1,2)(3,4)(5,6)(9,10)(12,13)/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;;;s16;s19;s17s18;d9;d10s22;w11;s9s14s15;s8s20;s21s24;s10;s1;s2;s3;s4;s5;s6;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/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;-11.6757,6.3099,0;-11.3246,4.3409,0;-4.3342,2.1956,0;-5.3187,2.02,0;-11.5001,5.3254,0;.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;-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;-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;-12.1679,6.2221,0;-11.1834,6.3976,0;-11.7634,6.8021,0;-10.8324,4.4287,0;-11.8168,4.2531,0;-11.2368,3.8487,0;-4.2465,1.7033,0;-4.422,2.6878,0;-5.2309,1.5278,0;-5.4065,2.5123,0;-11.9924,5.2376,0;

Duplicates CHEMBL108945

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108945.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108945.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108945.sdf

Formula	C₂₁H₂₇ClN₄O₂
MW	402.92
InChIKey	QENWHENEAQYCQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	3
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	6.44
logP	4.6394
PSA	59.84
MR	116.275
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.31876
PM7_Total_Energy_ev	-4543.45746
PM7_Electronic_Energy_ev	-34762.9708
PM7_Dipole_Debye	4.10229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-1.083
PM7_COSMO_Area_square_ang	448.72
PM7_COSMO_Volue_cubic_ang	486.85
PM7_Electron_Affinity_ev	1.083
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	7.774
PM7_Global_Hardness_ev	3.887
PM7_Global_Softness_ev	0.2572678157962439
PM7_Chemical_Potential_ev	-4.97
PM7_Electronigativity_ev	4.97
PM7_Back_Donation_Energy_ev	-0.97175
PM7_Electrophilicity_ev	3.1773732956007206
OPENEYE_Name	(~{E})-1-[4-[2-[1-(6-chloropyridazin-3-yl)-4-piperidyl]ethoxy]phenyl]-~{N}-isopropoxy-methanimine
SMILES	c1cc(ccc1C=NOC(C)C)OCCC2CCN(CC2)c3ccc(nn3)Cl
Canonical_SMILES	CC(O/N=C/c1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)Cl)C
InChI	1/C21H27ClN4O2/c1-16(2)28-23-15-18-3-5-19(6-4-18)27-14-11-17-9-12-26(13-10-17)21-8-7-20(22)24-25-21/h3-8,15-17H,9-14H2,1-2H3
InChI_3D	1S/C21H27ClN4O2/c1-16(2)28-23-15-18-3-5-19(6-4-18)27-14-11-17-9-12-26(13-10-17)21-8-7-20(22)24-25-21/h3-8,15-17H,9-14H2,1-2H3/b23-15+
AuxInfo	1/0/N:17,18,1,2,3,4,6,5,12,13,19,14,15,20,11,21,16,7,8,10,9,28,24,23,22,25,26,27/E:(1,2)(3,4)(5,6)(9,10)(12,13)/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;;;s16;s19;s17s18;d9;d10s22;w11;s9s14s15;s8s20;s21s24;s10;s1;s2;s3;s4;s5;s6;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;/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;-11.6757,6.3099,0;-11.3246,4.3409,0;-4.3342,2.1956,0;-5.3187,2.02,0;-11.5001,5.3254,0;.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;-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;-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;-12.1679,6.2221,0;-11.1834,6.3976,0;-11.7634,6.8021,0;-10.8324,4.4287,0;-11.8168,4.2531,0;-11.2368,3.8487,0;-4.2465,1.7033,0;-4.422,2.6878,0;-5.2309,1.5278,0;-5.4065,2.5123,0;-11.9924,5.2376,0;
Duplicates	CHEMBL108945
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108945.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108945.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108945.sdf