CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195578 (2538312)

Formula C₂₇H₂₂Cl₂N₈O₄

MW 593.43

InChIKey HZLDHZFTHIBUKR-WBLKQFCRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.32

logP 5.4722

PSA 150.07

MR 150.408

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.49956

PM7_Total_Energy_ev -6812.39028

PM7_Electronic_Energy_ev -54908.14873

PM7_Dipole_Debye 7.41097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.075

PM7_LUMO_Energy_ev -1.343

PM7_COSMO_Area_square_ang 587.15

PM7_COSMO_Volue_cubic_ang 638.33

PM7_Electron_Affinity_ev 1.343

PM7_Ionization_Energy_ev 9.075

PM7_Energy_Gap_ev 7.732

PM7_Global_Hardness_ev 3.866

PM7_Global_Softness_ev 0.2586652871184687

PM7_Chemical_Potential_ev -5.209

PM7_Electronigativity_ev 5.209

PM7_Back_Donation_Energy_ev -0.9665

PM7_Electrophilicity_ev 3.5092706932229696

OPENEYE_Name 2-[6-(4-chloro-3-methyl-phenyl)pyridazin-3-yl]oxy-~{N}'-[5-[[6-(4-chloro-3-methyl-phenyl)pyridazin-3-yl]oxymethyl]-1,3,4-oxadiazol-2-yl]acetohydrazide

SMILES c1cc(c(cc1c2ccc(nn2)OCc3nnc(o3)NNC(=O)COc4ccc(nn4)c5ccc(c(c5)C)Cl)C)Cl

Canonical_SMILES O=C(COc1ccc(nn1)c1ccc(c(c1)C)Cl)NNc1nnc(o1)COc1ccc(nn1)c1ccc(c(c1)C)Cl

InChI 1/C27H22Cl2N8O4/c1-15-11-17(3-5-19(15)28)21-7-9-24(33-30-21)39-13-23(38)32-36-27-37-35-26(41-27)14-40-25-10-8-22(31-34-25)18-4-6-20(29)16(2)12-18/h3-12H,13-14H2,1-2H3,(H,32,38)(H,36,37)/f/h32,36H

InChI_3D 1S/C27H22Cl2N8O4/c1-15-11-17(3-5-19(15)28)21-7-9-24(33-30-21)39-13-23(38)32-36-27-37-35-26(41-27)14-40-25-10-8-22(31-34-25)18-4-6-20(29)16(2)12-18/h3-12H,13-14H2,1-2H3,(H,32,38)(H,36,37)

AuxInfo 1/1/N:25,24,2,1,4,3,6,5,8,7,10,9,27,26,14,13,12,11,16,15,18,17,23,20,19,21,22,41,40,29,28,35,31,30,32,34,33,36,39,38,37/F:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;d6;;;s1d9;s2d10;s9;s10;s3d13;s4d14;s5s11;s6s12;s7;s8;;;;s13;s14;s21;s23;d17;d18;d19s28;d20s29;d21;d22s32;s22;s23s34;d23;s21s22;s19s26;s20s27;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s34;s35;/rC:-1.7306,.9976,0;8.6358,7.5175,0;-2.6026,1.4977,0;8.2305,8.4373,0;;9.4453,5.6913,0;.8674,-.4976,0;9.8486,4.7763,0;-.8675,2.5026,0;7.0481,6.8179,0;-.8675,1.5026,0;8.0425,6.7124,0;-1.7394,3.0027,0;6.6428,7.7378,0;-2.6114,2.5028,0;7.2319,8.5521,0;0,1.0051,0;8.4458,5.7973,0;1.7348,0,0;9.2623,3.9662,0;4.3336,.4964,0;5.918,.8332,0;8.4945,1.4343,0;-1.7394,4.0027,0;5.6483,7.8432,0;3.4668,-.0024,0;9.082,2.2436,0;.8674,1.5126,0;7.8496,4.9883,0;1.7348,1.0051,0;8.2628,4.0722,0;4.4406,1.4922,0;5.4203,1.7005,0;6.9125,.7291,0;7.5,1.5384,0;8.9017,.5209,0;5.2512,.0875,0;2.6001,-.5012,0;9.6694,3.0528,0;-3.4789,3.0003,0;6.8287,9.4673,0;-1.7284,.4976,0;9.1328,7.4626,0;-3.0341,1.2451,0;8.5271,8.8399,0;-.4327,-.2506,0;9.7401,6.0951,0;.8674,-.9976,0;10.3458,4.7235,0;-.4348,2.7532,0;6.7532,6.4141,0;-2.2394,4.0027,0;-1.2394,4.0027,0;-1.7393,4.5027,0;5.701,8.3404,0;5.5956,7.346,0;5.1511,7.8959,0;3.7162,-.4358,0;3.2174,.431,0;9.4866,1.9498,0;8.6773,2.5373,0;7.1161,.2724,0;7.2964,1.9951,0;

Duplicates CHEMBL5195578

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195578.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195578.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195578.sdf

Formula	C₂₇H₂₂Cl₂N₈O₄
MW	593.43
InChIKey	HZLDHZFTHIBUKR-WBLKQFCRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.32
logP	5.4722
PSA	150.07
MR	150.408
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.49956
PM7_Total_Energy_ev	-6812.39028
PM7_Electronic_Energy_ev	-54908.14873
PM7_Dipole_Debye	7.41097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.075
PM7_LUMO_Energy_ev	-1.343
PM7_COSMO_Area_square_ang	587.15
PM7_COSMO_Volue_cubic_ang	638.33
PM7_Electron_Affinity_ev	1.343
PM7_Ionization_Energy_ev	9.075
PM7_Energy_Gap_ev	7.732
PM7_Global_Hardness_ev	3.866
PM7_Global_Softness_ev	0.2586652871184687
PM7_Chemical_Potential_ev	-5.209
PM7_Electronigativity_ev	5.209
PM7_Back_Donation_Energy_ev	-0.9665
PM7_Electrophilicity_ev	3.5092706932229696
OPENEYE_Name	2-[6-(4-chloro-3-methyl-phenyl)pyridazin-3-yl]oxy-~{N}'-[5-[[6-(4-chloro-3-methyl-phenyl)pyridazin-3-yl]oxymethyl]-1,3,4-oxadiazol-2-yl]acetohydrazide
SMILES	c1cc(c(cc1c2ccc(nn2)OCc3nnc(o3)NNC(=O)COc4ccc(nn4)c5ccc(c(c5)C)Cl)C)Cl
Canonical_SMILES	O=C(COc1ccc(nn1)c1ccc(c(c1)C)Cl)NNc1nnc(o1)COc1ccc(nn1)c1ccc(c(c1)C)Cl
InChI	1/C27H22Cl2N8O4/c1-15-11-17(3-5-19(15)28)21-7-9-24(33-30-21)39-13-23(38)32-36-27-37-35-26(41-27)14-40-25-10-8-22(31-34-25)18-4-6-20(29)16(2)12-18/h3-12H,13-14H2,1-2H3,(H,32,38)(H,36,37)/f/h32,36H
InChI_3D	1S/C27H22Cl2N8O4/c1-15-11-17(3-5-19(15)28)21-7-9-24(33-30-21)39-13-23(38)32-36-27-37-35-26(41-27)14-40-25-10-8-22(31-34-25)18-4-6-20(29)16(2)12-18/h3-12H,13-14H2,1-2H3,(H,32,38)(H,36,37)
AuxInfo	1/1/N:25,24,2,1,4,3,6,5,8,7,10,9,27,26,14,13,12,11,16,15,18,17,23,20,19,21,22,41,40,29,28,35,31,30,32,34,33,36,39,38,37/F:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;d6;;;s1d9;s2d10;s9;s10;s3d13;s4d14;s5s11;s6s12;s7;s8;;;;s13;s14;s21;s23;d17;d18;d19s28;d20s29;d21;d22s32;s22;s23s34;d23;s21s22;s19s26;s20s27;s15;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s34;s35;/rC:-1.7306,.9976,0;8.6358,7.5175,0;-2.6026,1.4977,0;8.2305,8.4373,0;;9.4453,5.6913,0;.8674,-.4976,0;9.8486,4.7763,0;-.8675,2.5026,0;7.0481,6.8179,0;-.8675,1.5026,0;8.0425,6.7124,0;-1.7394,3.0027,0;6.6428,7.7378,0;-2.6114,2.5028,0;7.2319,8.5521,0;0,1.0051,0;8.4458,5.7973,0;1.7348,0,0;9.2623,3.9662,0;4.3336,.4964,0;5.918,.8332,0;8.4945,1.4343,0;-1.7394,4.0027,0;5.6483,7.8432,0;3.4668,-.0024,0;9.082,2.2436,0;.8674,1.5126,0;7.8496,4.9883,0;1.7348,1.0051,0;8.2628,4.0722,0;4.4406,1.4922,0;5.4203,1.7005,0;6.9125,.7291,0;7.5,1.5384,0;8.9017,.5209,0;5.2512,.0875,0;2.6001,-.5012,0;9.6694,3.0528,0;-3.4789,3.0003,0;6.8287,9.4673,0;-1.7284,.4976,0;9.1328,7.4626,0;-3.0341,1.2451,0;8.5271,8.8399,0;-.4327,-.2506,0;9.7401,6.0951,0;.8674,-.9976,0;10.3458,4.7235,0;-.4348,2.7532,0;6.7532,6.4141,0;-2.2394,4.0027,0;-1.2394,4.0027,0;-1.7393,4.5027,0;5.701,8.3404,0;5.5956,7.346,0;5.1511,7.8959,0;3.7162,-.4358,0;3.2174,.431,0;9.4866,1.9498,0;8.6773,2.5373,0;7.1161,.2724,0;7.2964,1.9951,0;
Duplicates	CHEMBL5195578
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195578.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195578.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195578.sdf