CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108922 (9549)

Formula C₂₁H₂₈N₄O₂

MW 368.48

InChIKey LNKHWGSSSPTTHB-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 8

Unbranched_Chain 5

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 5.15

logP 3.9059

PSA 59.84

MR 111.424

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.9991

PM7_Total_Energy_ev -4290.10774

PM7_Electronic_Energy_ev -32843.87194

PM7_Dipole_Debye 3.33432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.736

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 431.27

PM7_COSMO_Volue_cubic_ang 461.45

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 8.736

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -4.6935

PM7_Electronigativity_ev 4.6935

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 2.7246681818181817

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

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

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

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

InChI_3D 1S/C21H28N4O2/c1-3-27-22-16-19-5-7-20(8-6-19)26-15-12-18-10-13-25(14-11-18)21-9-4-17(2)23-24-21/h4-9,16,18H,3,10-15H2,1-2H3/b22-16+

AuxInfo 1/0/N:18,17,20,5,1,2,3,4,6,12,13,19,14,15,21,11,9,16,7,8,10,24,22,23,25,26,27/E:(5,6)(7,8)(10,11)(13,14)/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;s9;;s16;s18;s19;d9;d10s22;w11;s10s14s15;s8s21;s20s24;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;s21;/rC:8.9792,-3.3511,0;10.3109,-2.239,0;8.3349,-2.5796,0;9.6666,-1.4675,0;;.8674,-.4976,0;9.964,-3.1769,0;8.6753,-1.6339,0;0,1.0051,0;1.7348,0,0;11.0857,-4.5202,0;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;10.694,-8.1044,0;6.0639,-1.209,0;11.0382,-7.1655,0;7.0491,-1.0376,0;.8674,1.5126,0;1.7348,1.0051,0;10.7415,-5.4591,0;2.6001,-.5012,0;8.0343,-.8663,0;11.3825,-6.2266,0;8.8078,-3.8208,0;10.8037,-2.1541,0;7.8426,-2.6667,0;9.8401,-.9986,0;-.4327,-.2506,0;.8674,-.9976,0;11.5783,-4.4345,0;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;4.5106,-1.9787,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;10.2246,-7.9323,0;11.1634,-8.2765,0;10.5219,-8.5738,0;5.9783,-.7164,0;6.1496,-1.7016,0;11.5077,-7.3376,0;10.5688,-6.9934,0;6.9635,-.545,0;7.1348,-1.5302,0;

Duplicates CHEMBL108922

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108922.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108922.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108922.sdf

Formula	C₂₁H₂₈N₄O₂
MW	368.48
InChIKey	LNKHWGSSSPTTHB-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	8
Unbranched_Chain	5
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	5.15
logP	3.9059
PSA	59.84
MR	111.424
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.9991
PM7_Total_Energy_ev	-4290.10774
PM7_Electronic_Energy_ev	-32843.87194
PM7_Dipole_Debye	3.33432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.736
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	431.27
PM7_COSMO_Volue_cubic_ang	461.45
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	8.736
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-4.6935
PM7_Electronigativity_ev	4.6935
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	2.7246681818181817
OPENEYE_Name	(~{E})-~{N}-ethoxy-1-[4-[2-[1-(6-methylpyridazin-3-yl)-4-piperidyl]ethoxy]phenyl]methanimine
SMILES	c1cc(ccc1C=NOCC)OCCC2CCN(CC2)c3ccc(nn3)C
Canonical_SMILES	CCO/N=C/c1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)C
InChI	1/C21H28N4O2/c1-3-27-22-16-19-5-7-20(8-6-19)26-15-12-18-10-13-25(14-11-18)21-9-4-17(2)23-24-21/h4-9,16,18H,3,10-15H2,1-2H3
InChI_3D	1S/C21H28N4O2/c1-3-27-22-16-19-5-7-20(8-6-19)26-15-12-18-10-13-25(14-11-18)21-9-4-17(2)23-24-21/h4-9,16,18H,3,10-15H2,1-2H3/b22-16+
AuxInfo	1/0/N:18,17,20,5,1,2,3,4,6,12,13,19,14,15,21,11,9,16,7,8,10,24,22,23,25,26,27/E:(5,6)(7,8)(10,11)(13,14)/rA:55nCCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;s9;;s16;s18;s19;d9;d10s22;w11;s10s14s15;s8s21;s20s24;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;s21;/rC:8.9792,-3.3511,0;10.3109,-2.239,0;8.3349,-2.5796,0;9.6666,-1.4675,0;;.8674,-.4976,0;9.964,-3.1769,0;8.6753,-1.6339,0;0,1.0051,0;1.7348,0,0;11.0857,-4.5202,0;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;10.694,-8.1044,0;6.0639,-1.209,0;11.0382,-7.1655,0;7.0491,-1.0376,0;.8674,1.5126,0;1.7348,1.0051,0;10.7415,-5.4591,0;2.6001,-.5012,0;8.0343,-.8663,0;11.3825,-6.2266,0;8.8078,-3.8208,0;10.8037,-2.1541,0;7.8426,-2.6667,0;9.8401,-.9986,0;-.4327,-.2506,0;.8674,-.9976,0;11.5783,-4.4345,0;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;4.5106,-1.9787,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;10.2246,-7.9323,0;11.1634,-8.2765,0;10.5219,-8.5738,0;5.9783,-.7164,0;6.1496,-1.7016,0;11.5077,-7.3376,0;10.5688,-6.9934,0;6.9635,-.545,0;7.1348,-1.5302,0;
Duplicates	CHEMBL108922
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108922.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108922.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108922.sdf