CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185798 (2527597)

Formula C₂₅H₂₁N₅O

MW 407.47

InChIKey WIOMTVOYHNMYTL-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 129.43197

PM7_Total_Energy_ev -4577.52235

PM7_Electronic_Energy_ev -40646.67429

PM7_Dipole_Debye 5.06512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.838

PM7_LUMO_Energy_ev -1.004

PM7_COSMO_Area_square_ang 399.81

PM7_COSMO_Volue_cubic_ang 490.63

PM7_Electron_Affinity_ev 1.004

PM7_Ionization_Energy_ev 8.838

PM7_Energy_Gap_ev 7.834

PM7_Global_Hardness_ev 3.917

PM7_Global_Softness_ev 0.2552974214960429

PM7_Chemical_Potential_ev -4.921

PM7_Electronigativity_ev 4.921

PM7_Back_Donation_Energy_ev -0.97925

PM7_Electrophilicity_ev 3.0911719428133777

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

SMILES c1ccc(cc1)c2ccc(=O)n(n2)CCc3ccc4c(c3)cc(cn4)c5cnn(c5)C

Canonical_SMILES Cn1ncc(c1)c1cnc2c(c1)cc(cc2)CCn1nc(ccc1=O)c1ccccc1

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

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

AuxInfo 1/0/N:23,1,2,3,4,5,6,7,19,20,24,25,9,8,10,11,12,17,16,13,14,15,18,21,22,26,27,28,29,30,31/E:(3,4)(5,6)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;;d8s9;s8d10;s11d12s14;d4s5;s6d9;s7s13;;d19;s16s19;s20;;s17;s24;s10d18;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:-3.4697,-6.023,0;-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;2.6039,-.5053,0;.8707,-.4993,0;3.4848,1.0014,0;5.26,-.1118,0;4.4441,-1.5086,0;1.7371,0,0;3.4805,-.0073,0;4.3437,-.5122,0;-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;5.8239,-2.6393,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6125,1.5125,0;5.9287,-.8558,0;-2.6002,-2.5088,0;5.4224,-1.7234,0;-2.5959,-1.5038,0;-3.4742,-.0077,0;-3.4696,-6.523,0;-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;2.6011,-1.0053,0;.8712,-.9993,0;3.9191,1.2491,0;5.3658,.3769,0;4.0707,-1.8411,0;-4.7679,-2.7621,0;-4.7732,-1.2627,0;6.2818,-2.4385,0;5.366,-2.84,0;6.0247,-3.0972,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;

Duplicates CHEMBL5185798

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185798.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185798.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185798.sdf

Formula	C₂₅H₂₁N₅O
MW	407.47
InChIKey	WIOMTVOYHNMYTL-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	129.43197
PM7_Total_Energy_ev	-4577.52235
PM7_Electronic_Energy_ev	-40646.67429
PM7_Dipole_Debye	5.06512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.838
PM7_LUMO_Energy_ev	-1.004
PM7_COSMO_Area_square_ang	399.81
PM7_COSMO_Volue_cubic_ang	490.63
PM7_Electron_Affinity_ev	1.004
PM7_Ionization_Energy_ev	8.838
PM7_Energy_Gap_ev	7.834
PM7_Global_Hardness_ev	3.917
PM7_Global_Softness_ev	0.2552974214960429
PM7_Chemical_Potential_ev	-4.921
PM7_Electronigativity_ev	4.921
PM7_Back_Donation_Energy_ev	-0.97925
PM7_Electrophilicity_ev	3.0911719428133777
OPENEYE_Name	2-[2-[3-(1-methylpyrazol-4-yl)-6-quinolyl]ethyl]-6-phenyl-pyridazin-3-one
SMILES	c1ccc(cc1)c2ccc(=O)n(n2)CCc3ccc4c(c3)cc(cn4)c5cnn(c5)C
Canonical_SMILES	Cn1ncc(c1)c1cnc2c(c1)cc(cc2)CCn1nc(ccc1=O)c1ccccc1
InChI	1/C25H21N5O/c1-29-17-22(16-27-29)21-14-20-13-18(7-8-23(20)26-15-21)11-12-30-25(31)10-9-24(28-30)19-5-3-2-4-6-19/h2-10,13-17H,11-12H2,1H3
InChI_3D	1S/C25H21N5O/c1-29-17-22(16-27-29)21-14-20-13-18(7-8-23(20)26-15-21)11-12-30-25(31)10-9-24(28-30)19-5-3-2-4-6-19/h2-10,13-17H,11-12H2,1H3
AuxInfo	1/0/N:23,1,2,3,4,5,6,7,19,20,24,25,9,8,10,11,12,17,16,13,14,15,18,21,22,26,27,28,29,30,31/E:(3,4)(5,6)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;;;;d8s9;s8d10;s11d12s14;d4s5;s6d9;s7s13;;d19;s16s19;s20;;s17;s24;s10d18;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:-3.4697,-6.023,0;-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;2.6039,-.5053,0;.8707,-.4993,0;3.4848,1.0014,0;5.26,-.1118,0;4.4441,-1.5086,0;1.7371,0,0;3.4805,-.0073,0;4.3437,-.5122,0;-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;5.8239,-2.6393,0;-.8653,-.5013,0;-1.7306,-1.0025,0;2.6125,1.5125,0;5.9287,-.8558,0;-2.6002,-2.5088,0;5.4224,-1.7234,0;-2.5959,-1.5038,0;-3.4742,-.0077,0;-3.4696,-6.523,0;-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;2.6011,-1.0053,0;.8712,-.9993,0;3.9191,1.2491,0;5.3658,.3769,0;4.0707,-1.8411,0;-4.7679,-2.7621,0;-4.7732,-1.2627,0;6.2818,-2.4385,0;5.366,-2.84,0;6.0247,-3.0972,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.4799,-1.4352,0;-1.9812,-.5699,0;
Duplicates	CHEMBL5185798
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185798.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185798.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185798.sdf