CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193518 (2536023)

Formula C₂₅H₂₁N₅O

MW 407.47

InChIKey MEFZXZPGIUKZFK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.1017

PSA 65.6

MR 122.273

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 128.92934

PM7_Total_Energy_ev -4577.55935

PM7_Electronic_Energy_ev -40107.60294

PM7_Dipole_Debye 3.40455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.764

PM7_LUMO_Energy_ev -1.043

PM7_COSMO_Area_square_ang 404.06

PM7_COSMO_Volue_cubic_ang 495.83

PM7_Electron_Affinity_ev 1.043

PM7_Ionization_Energy_ev 8.764

PM7_Energy_Gap_ev 7.721

PM7_Global_Hardness_ev 3.8605

PM7_Global_Softness_ev 0.25903380391141045

PM7_Chemical_Potential_ev -4.9035

PM7_Electronigativity_ev 4.9035

PM7_Back_Donation_Energy_ev -0.965125

PM7_Electrophilicity_ev 3.114144832275612

OPENEYE_Name 6-[4-(1-methylpyrazol-4-yl)phenyl]-2-[2-(6-quinolyl)ethyl]pyridazin-3-one

SMILES c1cc2cc(ccc2nc1)CCn3c(=O)ccc(n3)c4ccc(cc4)c5cnn(c5)C

Canonical_SMILES Cn1ncc(c1)c1ccc(cc1)c1ccc(=O)n(n1)CCc1ccc2c(c1)cccn2

InChI 1/C25H21N5O/c1-29-17-22(16-27-29)19-5-7-20(8-6-19)24-10-11-25(31)30(28-24)14-12-18-4-9-23-21(15-18)3-2-13-26-23/h2-11,13,15-17H,12,14H2,1H3

InChI_3D 1S/C25H21N5O/c1-29-17-22(16-27-29)19-5-7-20(8-6-19)24-10-11-25(31)30(28-24)14-12-18-4-9-23-21(15-18)3-2-13-26-23/h2-11,13,15-17H,12,14H2,1H3

AuxInfo 1/0/N:23,1,2,7,3,4,5,6,8,19,20,24,10,25,9,11,12,17,14,16,13,15,18,21,22,26,27,28,29,30,31/E:(5,6)(7,8)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;s1;;;s2s9;s3d4;s11d12s14;s5d6;s7d9;s8d13;;d19;s16s19;s20;;s17;s24;d10s18;d11;d21;s12s23s27;s22s25s28;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s23;s23;s23;s24;s24;s25;s25;/rC:3.4805,-.0073,0;2.6039,-.5053,0;-4.3372,-5.5256,0;-2.6022,-5.5254,0;-4.3373,-4.5204,0;-2.6023,-4.5202,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.4848,1.0014,0;-4.2777,-7.6119,0;-2.6601,-7.6126,0;1.7371,0,0;-3.4697,-6.023,0;-3.4696,-7.023,0;-3.4698,-4.0126,0;;1.7414,1.0089,0;-4.3353,-2.5115,0;-4.3395,-1.5115,0;-3.4699,-3.0126,0;-3.4698,-1.0076,0;-2.3805,-9.3745,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-3.973,-8.5647,0;-2.6002,-2.5088,0;-2.9684,-8.5656,0;-2.5959,-1.5038,0;-3.4742,-.0077,0;3.9121,-.2597,0;2.6011,-1.0053,0;-4.7698,-5.7762,0;-2.1695,-5.776,0;-4.7711,-4.2717,0;-2.1686,-4.2715,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;3.9191,1.2491,0;-4.753,-7.4566,0;-2.1845,-7.4581,0;-4.7679,-2.7621,0;-4.7732,-1.2627,0;-2.785,-9.6684,0;-1.9761,-9.0805,0;-2.0866,-9.7789,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;

Duplicates CHEMBL5193518

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193518.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193518.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193518.sdf

Formula	C₂₅H₂₁N₅O
MW	407.47
InChIKey	MEFZXZPGIUKZFK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.1017
PSA	65.6
MR	122.273
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	128.92934
PM7_Total_Energy_ev	-4577.55935
PM7_Electronic_Energy_ev	-40107.60294
PM7_Dipole_Debye	3.40455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.764
PM7_LUMO_Energy_ev	-1.043
PM7_COSMO_Area_square_ang	404.06
PM7_COSMO_Volue_cubic_ang	495.83
PM7_Electron_Affinity_ev	1.043
PM7_Ionization_Energy_ev	8.764
PM7_Energy_Gap_ev	7.721
PM7_Global_Hardness_ev	3.8605
PM7_Global_Softness_ev	0.25903380391141045
PM7_Chemical_Potential_ev	-4.9035
PM7_Electronigativity_ev	4.9035
PM7_Back_Donation_Energy_ev	-0.965125
PM7_Electrophilicity_ev	3.114144832275612
OPENEYE_Name	6-[4-(1-methylpyrazol-4-yl)phenyl]-2-[2-(6-quinolyl)ethyl]pyridazin-3-one
SMILES	c1cc2cc(ccc2nc1)CCn3c(=O)ccc(n3)c4ccc(cc4)c5cnn(c5)C
Canonical_SMILES	Cn1ncc(c1)c1ccc(cc1)c1ccc(=O)n(n1)CCc1ccc2c(c1)cccn2
InChI	1/C25H21N5O/c1-29-17-22(16-27-29)19-5-7-20(8-6-19)24-10-11-25(31)30(28-24)14-12-18-4-9-23-21(15-18)3-2-13-26-23/h2-11,13,15-17H,12,14H2,1H3
InChI_3D	1S/C25H21N5O/c1-29-17-22(16-27-29)19-5-7-20(8-6-19)24-10-11-25(31)30(28-24)14-12-18-4-9-23-21(15-18)3-2-13-26-23/h2-11,13,15-17H,12,14H2,1H3
AuxInfo	1/0/N:23,1,2,7,3,4,5,6,8,19,20,24,10,25,9,11,12,17,14,16,13,15,18,21,22,26,27,28,29,30,31/E:(5,6)(7,8)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;d7;;s1;;;s2s9;s3d4;s11d12s14;s5d6;s7d9;s8d13;;d19;s16s19;s20;;s17;s24;d10s18;d11;d21;s12s23s27;s22s25s28;d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s19;s20;s23;s23;s23;s24;s24;s25;s25;/rC:3.4805,-.0073,0;2.6039,-.5053,0;-4.3372,-5.5256,0;-2.6022,-5.5254,0;-4.3373,-4.5204,0;-2.6023,-4.5202,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;3.4848,1.0014,0;-4.2777,-7.6119,0;-2.6601,-7.6126,0;1.7371,0,0;-3.4697,-6.023,0;-3.4696,-7.023,0;-3.4698,-4.0126,0;;1.7414,1.0089,0;-4.3353,-2.5115,0;-4.3395,-1.5115,0;-3.4699,-3.0126,0;-3.4698,-1.0076,0;-2.3805,-9.3745,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6125,1.5125,0;-3.973,-8.5647,0;-2.6002,-2.5088,0;-2.9684,-8.5656,0;-2.5959,-1.5038,0;-3.4742,-.0077,0;3.9121,-.2597,0;2.6011,-1.0053,0;-4.7698,-5.7762,0;-2.1695,-5.776,0;-4.7711,-4.2717,0;-2.1686,-4.2715,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;3.9191,1.2491,0;-4.753,-7.4566,0;-2.1845,-7.4581,0;-4.7679,-2.7621,0;-4.7732,-1.2627,0;-2.785,-9.6684,0;-1.9761,-9.0805,0;-2.0866,-9.7789,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;
Duplicates	CHEMBL5193518
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193518.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193518.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193518.sdf