CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108866 (9486)

Formula C₂₂H₃₀N₄O₂

MW 382.5

InChIKey ZJBUCBMFSDKTIK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 8

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 5.35

logP 4.296

PSA 59.84

MR 116.231

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.89936

PM7_Total_Energy_ev -4440.22167

PM7_Electronic_Energy_ev -35100.42266

PM7_Dipole_Debye 3.19475

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.729

PM7_LUMO_Energy_ev -0.646

PM7_COSMO_Area_square_ang 446.85

PM7_COSMO_Volue_cubic_ang 484.01

PM7_Electron_Affinity_ev 0.646

PM7_Ionization_Energy_ev 8.729

PM7_Energy_Gap_ev 8.083

PM7_Global_Hardness_ev 4.0415

PM7_Global_Softness_ev 0.24743288383026105

PM7_Chemical_Potential_ev -4.6875

PM7_Electronigativity_ev 4.6875

PM7_Back_Donation_Energy_ev -1.010375

PM7_Electrophilicity_ev 2.7183788506742546

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

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

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

InChI 1/C22H30N4O2/c1-4-28-25-18(3)20-6-8-21(9-7-20)27-16-13-19-11-14-26(15-12-19)22-10-5-17(2)23-24-22/h5-10,19H,4,11-16H2,1-3H3

InChI_3D 1S/C22H30N4O2/c1-4-28-25-18(3)20-6-8-21(9-7-20)27-16-13-19-11-14-26(15-12-19)22-10-5-17(2)23-24-22/h5-10,19H,4,11-16H2,1-3H3/b25-18+

AuxInfo 1/0/N:19,17,18,21,5,1,2,3,4,6,12,13,20,14,15,22,9,11,16,7,8,10,23,24,25,26,27,28/E:(6,7)(8,9)(11,12)(14,15)/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;s9;s11;;s16;s19;s20;d9;d10s23;w11;s10s14s15;s8s22;s21s25;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;s22;s22;/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;3.4745,-2.0101,0;4.3441,-.5088,0;2.6047,-1.5063,0;3.4743,-.005,0;4.3398,-1.5088,0;-.8675,1.5026,0;3.3834,-9.0441,0;-.5555,-8.3479,0;4.9376,-3.1535,0;.4292,-8.5219,0;5.2793,-4.0933,0;.8674,1.5126,0;1.7348,1.0051,0;2.0571,-7.9302,0;2.6001,-.5012,0;5.6209,-5.0332,0;1.414,-8.696,0;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;3.7961,-2.393,0;3.153,-2.393,0;4.5162,-.0393,0;4.8362,-.5972,0;2.4339,-1.9763,0;2.1121,-1.4208,0;3.1549,.3797,0;3.7969,.377,0;4.8324,-1.4231,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;3.8533,-8.8733,0;2.9135,-9.2149,0;3.5542,-9.514,0;-.6425,-8.8402,0;-.4685,-7.8555,0;-1.0479,-8.2608,0;5.4076,-2.9827,0;4.4677,-3.3243,0;.5162,-8.0296,0;.3422,-9.0143,0;5.7492,-3.9225,0;4.8094,-4.2642,0;

Duplicates CHEMBL108866

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108866.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108866.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108866.sdf

Formula	C₂₂H₃₀N₄O₂
MW	382.5
InChIKey	ZJBUCBMFSDKTIK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	8
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	5.35
logP	4.296
PSA	59.84
MR	116.231
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.89936
PM7_Total_Energy_ev	-4440.22167
PM7_Electronic_Energy_ev	-35100.42266
PM7_Dipole_Debye	3.19475
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.729
PM7_LUMO_Energy_ev	-0.646
PM7_COSMO_Area_square_ang	446.85
PM7_COSMO_Volue_cubic_ang	484.01
PM7_Electron_Affinity_ev	0.646
PM7_Ionization_Energy_ev	8.729
PM7_Energy_Gap_ev	8.083
PM7_Global_Hardness_ev	4.0415
PM7_Global_Softness_ev	0.24743288383026105
PM7_Chemical_Potential_ev	-4.6875
PM7_Electronigativity_ev	4.6875
PM7_Back_Donation_Energy_ev	-1.010375
PM7_Electrophilicity_ev	2.7183788506742546
OPENEYE_Name	(~{E})-~{N}-ethoxy-1-[4-[2-[1-(6-methylpyridazin-3-yl)-4-piperidyl]ethoxy]phenyl]ethanimine
SMILES	c1cc(ccc1C(=NOCC)C)OCCC2CCN(CC2)c3ccc(nn3)C
Canonical_SMILES	CCO/N=C(/c1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)C)C
InChI	1/C22H30N4O2/c1-4-28-25-18(3)20-6-8-21(9-7-20)27-16-13-19-11-14-26(15-12-19)22-10-5-17(2)23-24-22/h5-10,19H,4,11-16H2,1-3H3
InChI_3D	1S/C22H30N4O2/c1-4-28-25-18(3)20-6-8-21(9-7-20)27-16-13-19-11-14-26(15-12-19)22-10-5-17(2)23-24-22/h5-10,19H,4,11-16H2,1-3H3/b25-18+
AuxInfo	1/0/N:19,17,18,21,5,1,2,3,4,6,12,13,20,14,15,22,9,11,16,7,8,10,23,24,25,26,27,28/E:(6,7)(8,9)(11,12)(14,15)/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;s9;s11;;s16;s19;s20;d9;d10s23;w11;s10s14s15;s8s22;s21s25;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;s22;s22;/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;3.4745,-2.0101,0;4.3441,-.5088,0;2.6047,-1.5063,0;3.4743,-.005,0;4.3398,-1.5088,0;-.8675,1.5026,0;3.3834,-9.0441,0;-.5555,-8.3479,0;4.9376,-3.1535,0;.4292,-8.5219,0;5.2793,-4.0933,0;.8674,1.5126,0;1.7348,1.0051,0;2.0571,-7.9302,0;2.6001,-.5012,0;5.6209,-5.0332,0;1.414,-8.696,0;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;3.7961,-2.393,0;3.153,-2.393,0;4.5162,-.0393,0;4.8362,-.5972,0;2.4339,-1.9763,0;2.1121,-1.4208,0;3.1549,.3797,0;3.7969,.377,0;4.8324,-1.4231,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;3.8533,-8.8733,0;2.9135,-9.2149,0;3.5542,-9.514,0;-.6425,-8.8402,0;-.4685,-7.8555,0;-1.0479,-8.2608,0;5.4076,-2.9827,0;4.4677,-3.3243,0;.5162,-8.0296,0;.3422,-9.0143,0;5.7492,-3.9225,0;4.8094,-4.2642,0;
Duplicates	CHEMBL108866
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108866.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108866.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108866.sdf