CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196224 (2538986)

Formula C₂₂H₁₉N₃O₂

MW 357.41

InChIKey YMWGNRVGVGDNCW-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 3.8929

PSA 67.87

MR 106.506

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.79057

PM7_Total_Energy_ev -4106.49831

PM7_Electronic_Energy_ev -32770.1055

PM7_Dipole_Debye 1.62518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev -0.883

PM7_COSMO_Area_square_ang 377.26

PM7_COSMO_Volue_cubic_ang 426.91

PM7_Electron_Affinity_ev 0.883

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -4.829

PM7_Electronigativity_ev 4.829

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 2.954794855549924

OPENEYE_Name 5-[(2-methoxy-6-methyl-3-quinolyl)methyl]-3-phenyl-1~{H}-pyridazin-6-one

SMILES c1ccc(cc1)c2cc(c(=O)[nH]n2)Cc3cc4cc(ccc4nc3OC)C

Canonical_SMILES COc1nc2ccc(cc2cc1Cc1cc(n[nH]c1=O)c1ccccc1)C

InChI 1/C22H19N3O2/c1-14-8-9-19-16(10-14)11-18(22(23-19)27-2)12-17-13-20(24-25-21(17)26)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,25,26)/f/h25H

InChI_3D 1S/C22H19N3O2/c1-14-8-9-19-16(10-14)11-18(22(23-19)27-2)12-17-13-20(24-25-21(17)26)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,25,26)

AuxInfo 1/1/N:20,21,1,2,3,4,5,6,7,8,9,22,16,12,11,10,18,13,14,17,19,15,23,24,25,26,27/E:(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8d9;d4s5;s6d8;s9;s7s10;d13;;s11s16;d16;s18;s12;;s13s18;d14s15;d17;s19s24;d19;s15s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s20;s20;s20;s21;s21;s21;s22;s22;s25;/rC:10.2005,.0948,0;9.3373,.5998,0;10.2005,-.9052,0;8.4653,.0997,0;9.3286,-1.4054,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;2.6039,-.5053,0;1.7371,0,0;8.4565,-.9055,0;;3.4805,-.0073,0;1.7414,1.0089,0;3.4848,1.0014,0;6.7238,-.9017,0;7.5891,-1.403,0;5.8543,-1.3956,0;5.8501,-2.4007,0;-.8653,-.5013,0;5.2168,.9922,0;4.9911,-.8908,0;2.6125,1.5125,0;7.5848,-2.4081,0;6.7153,-2.9119,0;4.9805,-2.8946,0;4.3535,1.4968,0;10.6342,.3436,0;9.3394,1.0998,0;10.6332,-1.1558,0;8.0338,.3522,0;9.3286,-1.9054,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;2.6011,-1.0053,0;6.7259,-.4017,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;4.9645,.5605,0;5.4691,1.4238,0;5.6485,.7399,0;4.7387,-1.3224,0;5.2435,-.4592,0;6.7132,-3.4119,0;

Duplicates CHEMBL5196224

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196224.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196224.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196224.sdf

Formula	C₂₂H₁₉N₃O₂
MW	357.41
InChIKey	YMWGNRVGVGDNCW-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	3.8929
PSA	67.87
MR	106.506
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.79057
PM7_Total_Energy_ev	-4106.49831
PM7_Electronic_Energy_ev	-32770.1055
PM7_Dipole_Debye	1.62518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	-0.883
PM7_COSMO_Area_square_ang	377.26
PM7_COSMO_Volue_cubic_ang	426.91
PM7_Electron_Affinity_ev	0.883
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-4.829
PM7_Electronigativity_ev	4.829
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	2.954794855549924
OPENEYE_Name	5-[(2-methoxy-6-methyl-3-quinolyl)methyl]-3-phenyl-1~{H}-pyridazin-6-one
SMILES	c1ccc(cc1)c2cc(c(=O)[nH]n2)Cc3cc4cc(ccc4nc3OC)C
Canonical_SMILES	COc1nc2ccc(cc2cc1Cc1cc(n[nH]c1=O)c1ccccc1)C
InChI	1/C22H19N3O2/c1-14-8-9-19-16(10-14)11-18(22(23-19)27-2)12-17-13-20(24-25-21(17)26)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,25,26)/f/h25H
InChI_3D	1S/C22H19N3O2/c1-14-8-9-19-16(10-14)11-18(22(23-19)27-2)12-17-13-20(24-25-21(17)26)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,25,26)
AuxInfo	1/1/N:20,21,1,2,3,4,5,6,7,8,9,22,16,12,11,10,18,13,14,17,19,15,23,24,25,26,27/E:(4,5)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8d9;d4s5;s6d8;s9;s7s10;d13;;s11s16;d16;s18;s12;;s13s18;d14s15;d17;s19s24;d19;s15s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s20;s20;s20;s21;s21;s21;s22;s22;s25;/rC:10.2005,.0948,0;9.3373,.5998,0;10.2005,-.9052,0;8.4653,.0997,0;9.3286,-1.4054,0;0,1.0089,0;.8707,1.5185,0;.8707,-.4993,0;2.6039,-.5053,0;1.7371,0,0;8.4565,-.9055,0;;3.4805,-.0073,0;1.7414,1.0089,0;3.4848,1.0014,0;6.7238,-.9017,0;7.5891,-1.403,0;5.8543,-1.3956,0;5.8501,-2.4007,0;-.8653,-.5013,0;5.2168,.9922,0;4.9911,-.8908,0;2.6125,1.5125,0;7.5848,-2.4081,0;6.7153,-2.9119,0;4.9805,-2.8946,0;4.3535,1.4968,0;10.6342,.3436,0;9.3394,1.0998,0;10.6332,-1.1558,0;8.0338,.3522,0;9.3286,-1.9054,0;-.4338,1.2576,0;.8707,2.0185,0;.8712,-.9993,0;2.6011,-1.0053,0;6.7259,-.4017,0;-.6147,-.9339,0;-1.2979,-.7519,0;-1.1159,-.0686,0;4.9645,.5605,0;5.4691,1.4238,0;5.6485,.7399,0;4.7387,-1.3224,0;5.2435,-.4592,0;6.7132,-3.4119,0;
Duplicates	CHEMBL5196224
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196224.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196224.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196224.sdf