CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110189 (11003)

Formula C₂₀H₂₆N₄O₂

MW 354.45

InChIKey OHEREOIAWFTVFU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 7

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 0

XLogP3 0

XLogP 4.76

logP 3.5158

PSA 59.84

MR 106.617

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.12542

PM7_Total_Energy_ev -4140.05451

PM7_Electronic_Energy_ev -31148.30445

PM7_Dipole_Debye 3.566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 410.81

PM7_COSMO_Volue_cubic_ang 440.75

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -4.698

PM7_Electronigativity_ev 4.698

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 2.729557754142963

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

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

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

InChI 1/C20H26N4O2/c1-16-3-8-20(23-22-16)24-12-9-17(10-13-24)11-14-26-19-6-4-18(5-7-19)15-21-25-2/h3-8,15,17H,9-14H2,1-2H3

InChI_3D 1S/C20H26N4O2/c1-16-3-8-20(23-22-16)24-12-9-17(10-13-24)11-14-26-19-6-4-18(5-7-19)15-21-25-2/h3-8,15,17H,9-14H2,1-2H3/b21-15+

AuxInfo 1/0/N:17,18,5,1,2,3,4,6,12,13,19,14,15,20,11,9,16,7,8,10,23,21,22,24,26,25/E:(4,5)(6,7)(9,10)(12,13)/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;s9;;s16;s19;d9;d10s21;w11;s10s14s15;s8s20;s18s23;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;/rC:8.0849,1.7916,0;9.7138,1.1944,0;7.7389,.8479,0;9.3678,.2506,0;;.8674,-.4976,0;9.0706,1.9601,0;8.3786,.0726,0;0,1.0051,0;1.7348,0,0;9.4148,2.899,0;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;8.4771,5.373,0;6.0639,-1.209,0;7.0491,-1.0376,0;.8674,1.5126,0;1.7348,1.0051,0;8.7739,3.6666,0;2.6001,-.5012,0;8.0343,-.8663,0;9.1181,4.6054,0;7.7649,2.1759,0;10.2063,1.2808,0;7.246,.7637,0;9.6894,-.1322,0;-.4327,-.2506,0;.8674,-.9976,0;9.9074,2.9847,0;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;8.0933,5.0525,0;8.8609,5.6935,0;8.1566,5.7568,0;6.1496,-1.7016,0;5.9783,-.7164,0;7.1348,-1.5302,0;6.9635,-.545,0;

Duplicates CHEMBL110189

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110189.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110189.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110189.sdf

Formula	C₂₀H₂₆N₄O₂
MW	354.45
InChIKey	OHEREOIAWFTVFU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	7
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	0
XLogP3	0
XLogP	4.76
logP	3.5158
PSA	59.84
MR	106.617
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.12542
PM7_Total_Energy_ev	-4140.05451
PM7_Electronic_Energy_ev	-31148.30445
PM7_Dipole_Debye	3.566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	410.81
PM7_COSMO_Volue_cubic_ang	440.75
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-4.698
PM7_Electronigativity_ev	4.698
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	2.729557754142963
OPENEYE_Name	(~{E})-~{N}-methoxy-1-[4-[2-[1-(6-methylpyridazin-3-yl)-4-piperidyl]ethoxy]phenyl]methanimine
SMILES	c1cc(ccc1C=NOC)OCCC2CCN(CC2)c3ccc(nn3)C
Canonical_SMILES	CO/N=C/c1ccc(cc1)OCCC1CCN(CC1)c1ccc(nn1)C
InChI	1/C20H26N4O2/c1-16-3-8-20(23-22-16)24-12-9-17(10-13-24)11-14-26-19-6-4-18(5-7-19)15-21-25-2/h3-8,15,17H,9-14H2,1-2H3
InChI_3D	1S/C20H26N4O2/c1-16-3-8-20(23-22-16)24-12-9-17(10-13-24)11-14-26-19-6-4-18(5-7-19)15-21-25-2/h3-8,15,17H,9-14H2,1-2H3/b21-15+
AuxInfo	1/0/N:17,18,5,1,2,3,4,6,12,13,19,14,15,20,11,9,16,7,8,10,23,21,22,24,26,25/E:(4,5)(6,7)(9,10)(12,13)/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s1d2;s3d4;s5;s6;s7;;;s12;s13;s12s13;s9;;s16;s19;d9;d10s21;w11;s10s14s15;s8s20;s18s23;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;/rC:8.0849,1.7916,0;9.7138,1.1944,0;7.7389,.8479,0;9.3678,.2506,0;;.8674,-.4976,0;9.0706,1.9601,0;8.3786,.0726,0;0,1.0051,0;1.7348,0,0;9.4148,2.899,0;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;8.4771,5.373,0;6.0639,-1.209,0;7.0491,-1.0376,0;.8674,1.5126,0;1.7348,1.0051,0;8.7739,3.6666,0;2.6001,-.5012,0;8.0343,-.8663,0;9.1181,4.6054,0;7.7649,2.1759,0;10.2063,1.2808,0;7.246,.7637,0;9.6894,-.1322,0;-.4327,-.2506,0;.8674,-.9976,0;9.9074,2.9847,0;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;8.0933,5.0525,0;8.8609,5.6935,0;8.1566,5.7568,0;6.1496,-1.7016,0;5.9783,-.7164,0;7.1348,-1.5302,0;6.9635,-.545,0;
Duplicates	CHEMBL110189
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110189.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110189.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110189.sdf