CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186748 (2528622)

Formula C₂₅H₂₀ClN₅O₄

MW 489.92

InChIKey NBFOUTOUCBLYAU-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.74

logP 4.4574

PSA 115.21

MR 131.331

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.88822

PM7_Total_Energy_ev -5717.54555

PM7_Electronic_Energy_ev -47201.08555

PM7_Dipole_Debye 3.79976

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.911

PM7_LUMO_Energy_ev -1.373

PM7_COSMO_Area_square_ang 491.89

PM7_COSMO_Volue_cubic_ang 545.52

PM7_Electron_Affinity_ev 1.373

PM7_Ionization_Energy_ev 8.911

PM7_Energy_Gap_ev 7.538

PM7_Global_Hardness_ev 3.769

PM7_Global_Softness_ev 0.26532236667551073

PM7_Chemical_Potential_ev -5.142

PM7_Electronigativity_ev 5.142

PM7_Back_Donation_Energy_ev -0.94225

PM7_Electrophilicity_ev 3.5075834438843194

OPENEYE_Name 1-(4-chlorophenyl)-5-methyl-~{N}-[4-[[2-(methylcarbamoyl)-4-pyridyl]oxy]phenyl]-4-oxo-pyridazine-3-carboxamide

SMILES c1cc(ccc1n2cc(c(=O)c(n2)C(=O)Nc3ccc(cc3)Oc4ccnc(c4)C(=O)NC)C)Cl

Canonical_SMILES CNC(=O)c1nccc(c1)Oc1ccc(cc1)NC(=O)c1nn(cc(c1=O)C)c1ccc(cc1)Cl

InChI 1/C25H20ClN5O4/c1-15-14-31(18-7-3-16(26)4-8-18)30-22(23(15)32)25(34)29-17-5-9-19(10-6-17)35-20-11-12-28-21(13-20)24(33)27-2/h3-14H,1-2H3,(H,27,33)(H,29,34)/f/h27,29H

InChI_3D 1S/C25H20ClN5O4/c1-15-14-31(18-7-3-16(26)4-8-18)30-22(23(15)32)25(34)29-17-5-9-19(10-6-17)35-20-11-12-28-21(13-20)24(33)27-2/h3-14H,1-2H3,(H,27,33)(H,29,34)

AuxInfo 1/1/N:24,25,7,8,3,4,1,2,5,6,9,11,10,18,19,16,13,12,14,15,17,21,20,22,23,35,30,26,29,27,28,31,32,33,34/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;d9;s1d2;s3d4;s5d6;s9d10;s7d8;s10;;d18;s19;s20;s17;s21;s19;;s11d17;d21;s12s18s27;s13s23;s22s25;d20;d22;d23;s14s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s24;s24;s24;s25;s25;s25;s29;s30;/rC:-8.4629,-4.8824,0;-7.5975,-3.3787,0;-3.2595,-1.8802,0;-2.392,-3.3827,0;-2.389,-1.3776,0;-1.5215,-2.8801,0;-9.3341,-4.381,0;-8.4687,-2.8773,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-7.599,-4.3787,0;-3.2566,-2.8802,0;-1.5155,-1.875,0;;-9.3415,-3.3759,0;.8675,1.5027,0;-6.7251,-5.8824,0;-5.854,-6.3838,0;-4.99,-5.8802,0;-4.9887,-4.8802,0;1.735,2.0001,0;-4.1226,-4.3802,0;-5.8512,-7.3838,0;3.467,1.995,0;0,2.0104,0;-5.8598,-4.3789,0;-6.7323,-4.8775,0;-4.1226,-3.3802,0;2.5995,1.4976,0;-4.1233,-6.379,0;1.7379,3.0001,0;-3.2566,-4.8802,0;0,-1,0;-10.2082,-2.8771,0;-8.4615,-5.3824,0;-7.1645,-3.1287,0;-3.6929,-1.6308,0;-2.3927,-3.8827,0;-2.3905,-.8776,0;-1.0892,-3.1314,0;-9.7661,-4.6329,0;-8.4679,-2.3773,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-7.1571,-6.1343,0;-5.3512,-7.3824,0;-6.3512,-7.3852,0;-5.8498,-7.8838,0;3.2183,2.4288,0;3.9008,2.2438,0;3.7158,1.5613,0;-4.5556,-3.1302,0;2.5981,.9976,0;

Duplicates CHEMBL5186748

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186748.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186748.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186748.sdf

Formula	C₂₅H₂₀ClN₅O₄
MW	489.92
InChIKey	NBFOUTOUCBLYAU-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.74
logP	4.4574
PSA	115.21
MR	131.331
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.88822
PM7_Total_Energy_ev	-5717.54555
PM7_Electronic_Energy_ev	-47201.08555
PM7_Dipole_Debye	3.79976
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.911
PM7_LUMO_Energy_ev	-1.373
PM7_COSMO_Area_square_ang	491.89
PM7_COSMO_Volue_cubic_ang	545.52
PM7_Electron_Affinity_ev	1.373
PM7_Ionization_Energy_ev	8.911
PM7_Energy_Gap_ev	7.538
PM7_Global_Hardness_ev	3.769
PM7_Global_Softness_ev	0.26532236667551073
PM7_Chemical_Potential_ev	-5.142
PM7_Electronigativity_ev	5.142
PM7_Back_Donation_Energy_ev	-0.94225
PM7_Electrophilicity_ev	3.5075834438843194
OPENEYE_Name	1-(4-chlorophenyl)-5-methyl-~{N}-[4-[[2-(methylcarbamoyl)-4-pyridyl]oxy]phenyl]-4-oxo-pyridazine-3-carboxamide
SMILES	c1cc(ccc1n2cc(c(=O)c(n2)C(=O)Nc3ccc(cc3)Oc4ccnc(c4)C(=O)NC)C)Cl
Canonical_SMILES	CNC(=O)c1nccc(c1)Oc1ccc(cc1)NC(=O)c1nn(cc(c1=O)C)c1ccc(cc1)Cl
InChI	1/C25H20ClN5O4/c1-15-14-31(18-7-3-16(26)4-8-18)30-22(23(15)32)25(34)29-17-5-9-19(10-6-17)35-20-11-12-28-21(13-20)24(33)27-2/h3-14H,1-2H3,(H,27,33)(H,29,34)/f/h27,29H
InChI_3D	1S/C25H20ClN5O4/c1-15-14-31(18-7-3-16(26)4-8-18)30-22(23(15)32)25(34)29-17-5-9-19(10-6-17)35-20-11-12-28-21(13-20)24(33)27-2/h3-14H,1-2H3,(H,27,33)(H,29,34)
AuxInfo	1/1/N:24,25,7,8,3,4,1,2,5,6,9,11,10,18,19,16,13,12,14,15,17,21,20,22,23,35,30,26,29,27,28,31,32,33,34/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOClHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;;;d9;s1d2;s3d4;s5d6;s9d10;s7d8;s10;;d18;s19;s20;s17;s21;s19;;s11d17;d21;s12s18s27;s13s23;s22s25;d20;d22;d23;s14s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s24;s24;s24;s25;s25;s25;s29;s30;/rC:-8.4629,-4.8824,0;-7.5975,-3.3787,0;-3.2595,-1.8802,0;-2.392,-3.3827,0;-2.389,-1.3776,0;-1.5215,-2.8801,0;-9.3341,-4.381,0;-8.4687,-2.8773,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;-7.599,-4.3787,0;-3.2566,-2.8802,0;-1.5155,-1.875,0;;-9.3415,-3.3759,0;.8675,1.5027,0;-6.7251,-5.8824,0;-5.854,-6.3838,0;-4.99,-5.8802,0;-4.9887,-4.8802,0;1.735,2.0001,0;-4.1226,-4.3802,0;-5.8512,-7.3838,0;3.467,1.995,0;0,2.0104,0;-5.8598,-4.3789,0;-6.7323,-4.8775,0;-4.1226,-3.3802,0;2.5995,1.4976,0;-4.1233,-6.379,0;1.7379,3.0001,0;-3.2566,-4.8802,0;0,-1,0;-10.2082,-2.8771,0;-8.4615,-5.3824,0;-7.1645,-3.1287,0;-3.6929,-1.6308,0;-2.3927,-3.8827,0;-2.3905,-.8776,0;-1.0892,-3.1314,0;-9.7661,-4.6329,0;-8.4679,-2.3773,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;-7.1571,-6.1343,0;-5.3512,-7.3824,0;-6.3512,-7.3852,0;-5.8498,-7.8838,0;3.2183,2.4288,0;3.9008,2.2438,0;3.7158,1.5613,0;-4.5556,-3.1302,0;2.5981,.9976,0;
Duplicates	CHEMBL5186748
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186748.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186748.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186748.sdf