CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110163 (10972)

Formula C₂₁H₂₈N₄O₂

MW 368.48

InChIKey DDFRDFIDPYAMQZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

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 0

XLogP3 0

XLogP 4.95

logP 3.9059

PSA 59.84

MR 111.424

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.04896

PM7_Total_Energy_ev -4290.17172

PM7_Electronic_Energy_ev -33302.01318

PM7_Dipole_Debye 3.37989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -0.648

PM7_COSMO_Area_square_ang 426.3

PM7_COSMO_Volue_cubic_ang 463.23

PM7_Electron_Affinity_ev 0.648

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -4.6905

PM7_Electronigativity_ev 4.6905

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 2.7211861781076068

OPENEYE_Name (~{E})-~{N}-methoxy-1-[4-[2-[1-(6-methylpyridazin-3-yl)-4-piperidyl]ethoxy]phenyl]ethanimine

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

Canonical_SMILES CO/N=C(/c1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)C)C

InChI 1/C21H28N4O2/c1-16-4-9-21(23-22-16)25-13-10-18(11-14-25)12-15-27-20-7-5-19(6-8-20)17(2)24-26-3/h4-9,18H,10-15H2,1-3H3

InChI_3D 1S/C21H28N4O2/c1-16-4-9-21(23-22-16)25-13-10-18(11-14-25)12-15-27-20-7-5-19(6-8-20)17(2)24-26-3/h4-9,18H,10-15H2,1-3H3/b24-17+

AuxInfo 1/0/N:17,18,19,5,1,2,3,4,6,12,13,20,14,15,21,9,11,16,7,8,10,22,23,24,25,27,26/E:(5,6)(7,8)(10,11)(13,14)/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;s9;s11;;s16;s20;d9;d10s22;w11;s10s14s15;s8s21;s19s24;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:3.3405,-6.3996,0;4.6692,-7.5154,0;3.987,-5.6299,0;5.3156,-6.7456,0;;.8674,-.4976,0;3.6849,-7.3385,0;4.9778,-5.799,0;0,1.0051,0;1.7348,0,0;3.0418,-8.1043,0;4.3441,-.5088,0;3.4745,-2.0101,0;3.4743,-.005,0;2.6047,-1.5063,0;4.3398,-1.5088,0;-.8675,1.5026,0;2.0571,-7.9302,0;3.082,-10.7497,0;4.9377,-3.1535,0;5.2793,-4.0933,0;.8674,1.5126,0;1.7348,1.0051,0;3.3834,-9.0441,0;2.6001,-.5012,0;5.6209,-5.0332,0;2.7403,-9.8099,0;2.848,-6.3133,0;4.8393,-7.9856,0;3.8148,-5.1604,0;5.8077,-6.8341,0;-.4327,-.2506,0;.8674,-.9976,0;4.8362,-.5972,0;4.5162,-.0393,0;3.153,-2.393,0;3.7961,-2.393,0;3.7969,.377,0;3.1549,.3797,0;2.1121,-1.4208,0;2.4339,-1.9763,0;4.8324,-1.4231,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;2.1441,-7.4378,0;1.97,-8.4226,0;1.5647,-7.8432,0;2.612,-10.9205,0;3.5519,-10.5789,0;3.2528,-11.2196,0;4.4677,-3.3243,0;5.4076,-2.9827,0;4.8094,-4.2642,0;5.7492,-3.9225,0;

Duplicates CHEMBL110163

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110163.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110163.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110163.sdf

Formula	C₂₁H₂₈N₄O₂
MW	368.48
InChIKey	DDFRDFIDPYAMQZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
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	0
XLogP3	0
XLogP	4.95
logP	3.9059
PSA	59.84
MR	111.424
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.04896
PM7_Total_Energy_ev	-4290.17172
PM7_Electronic_Energy_ev	-33302.01318
PM7_Dipole_Debye	3.37989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-0.648
PM7_COSMO_Area_square_ang	426.3
PM7_COSMO_Volue_cubic_ang	463.23
PM7_Electron_Affinity_ev	0.648
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-4.6905
PM7_Electronigativity_ev	4.6905
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	2.7211861781076068
OPENEYE_Name	(~{E})-~{N}-methoxy-1-[4-[2-[1-(6-methylpyridazin-3-yl)-4-piperidyl]ethoxy]phenyl]ethanimine
SMILES	c1cc(ccc1C(=NOC)C)OCCC2CCN(CC2)c3ccc(nn3)C
Canonical_SMILES	CO/N=C(/c1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)C)C
InChI	1/C21H28N4O2/c1-16-4-9-21(23-22-16)25-13-10-18(11-14-25)12-15-27-20-7-5-19(6-8-20)17(2)24-26-3/h4-9,18H,10-15H2,1-3H3
InChI_3D	1S/C21H28N4O2/c1-16-4-9-21(23-22-16)25-13-10-18(11-14-25)12-15-27-20-7-5-19(6-8-20)17(2)24-26-3/h4-9,18H,10-15H2,1-3H3/b24-17+
AuxInfo	1/0/N:17,18,19,5,1,2,3,4,6,12,13,20,14,15,21,9,11,16,7,8,10,22,23,24,25,27,26/E:(5,6)(7,8)(10,11)(13,14)/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;s9;s11;;s16;s20;d9;d10s22;w11;s10s14s15;s8s21;s19s24;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;/rC:3.3405,-6.3996,0;4.6692,-7.5154,0;3.987,-5.6299,0;5.3156,-6.7456,0;;.8674,-.4976,0;3.6849,-7.3385,0;4.9778,-5.799,0;0,1.0051,0;1.7348,0,0;3.0418,-8.1043,0;4.3441,-.5088,0;3.4745,-2.0101,0;3.4743,-.005,0;2.6047,-1.5063,0;4.3398,-1.5088,0;-.8675,1.5026,0;2.0571,-7.9302,0;3.082,-10.7497,0;4.9377,-3.1535,0;5.2793,-4.0933,0;.8674,1.5126,0;1.7348,1.0051,0;3.3834,-9.0441,0;2.6001,-.5012,0;5.6209,-5.0332,0;2.7403,-9.8099,0;2.848,-6.3133,0;4.8393,-7.9856,0;3.8148,-5.1604,0;5.8077,-6.8341,0;-.4327,-.2506,0;.8674,-.9976,0;4.8362,-.5972,0;4.5162,-.0393,0;3.153,-2.393,0;3.7961,-2.393,0;3.7969,.377,0;3.1549,.3797,0;2.1121,-1.4208,0;2.4339,-1.9763,0;4.8324,-1.4231,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;2.1441,-7.4378,0;1.97,-8.4226,0;1.5647,-7.8432,0;2.612,-10.9205,0;3.5519,-10.5789,0;3.2528,-11.2196,0;4.4677,-3.3243,0;5.4076,-2.9827,0;4.8094,-4.2642,0;5.7492,-3.9225,0;
Duplicates	CHEMBL110163
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110163.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110163.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110163.sdf