CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188754_p0 (2530748)

Formula C₂₄H₂₁ClFN₃O₄

MW 469.9

InChIKey OSRYRWXSRCUEGF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.78

logP 3.4115

PSA 75.88

MR 127.056

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.61903

PM7_Total_Energy_ev -5700.63056

PM7_Electronic_Energy_ev -45556.05796

PM7_Dipole_Debye 4.09298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -1.922

PM7_COSMO_Area_square_ang 458.1

PM7_COSMO_Volue_cubic_ang 517.9

PM7_Electron_Affinity_ev 1.922

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 7.006

PM7_Global_Hardness_ev 3.503

PM7_Global_Softness_ev 0.28546959748786754

PM7_Chemical_Potential_ev -5.425

PM7_Electronigativity_ev 5.425

PM7_Back_Donation_Energy_ev -0.87575

PM7_Electrophilicity_ev 4.200774336283186

OPENEYE_Name 2-[6-chloro-2-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]benzo[f][1,3]benzoxazole-4,9-dione

SMILES c1ccc2c(c1)C(=O)c3c(oc(n3)c4c(c(ccc4Cl)OCCN5CCN(CC5)C)F)C2=O

Canonical_SMILES CN1CCN(CC1)CCOc1ccc(c(c1F)c1nc2c(o1)C(=O)c1c(C2=O)cccc1)Cl

InChI 1/C24H21ClFN3O4/c1-28-8-10-29(11-9-28)12-13-32-17-7-6-16(25)18(19(17)26)24-27-20-21(30)14-4-2-3-5-15(14)22(31)23(20)33-24/h2-7H,8-13H2,1H3

InChI_3D 1S/C24H21ClFN3O4/c1-28-8-10-29(11-9-28)12-13-32-17-7-6-16(25)18(19(17)26)24-27-20-21(30)14-4-2-3-5-15(14)22(31)23(20)33-24/h2-7H,8-13H2,1H3

AuxInfo 1/0/N:22,1,2,3,4,6,5,18,19,20,21,23,24,8,9,12,10,7,11,13,16,17,14,15,33,32,25,26,27,28,29,31,30/E:(8,9)(10,11)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;;d13;s7;s8s13;s9s14;;;s18;s19;;;s23;s13d15;s18s19s22;s20s21s23;d16;d17;s14s15;s10s24;s11;s12;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;8.0333,.4778,0;7.5339,1.3501,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5276,-.385,0;6.5276,-.3842,0;6.5288,1.3598,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;6.5033,-5.589,0;5.0042,-4.7161,0;7.0091,-4.7204,0;5.5099,-3.8475,0;5.0002,-6.4467,0;7.0181,-2.9812,0;7.5212,-2.117,0;4.4389,-.3208,0;5.5034,-5.5826,0;6.5149,-3.8454,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0244,-1.2528,0;6.0257,-1.2491,0;6.032,2.2276,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4752,0;7.7868,1.7815,0;6.4138,-6.0809,0;6.9724,-5.7622,0;4.622,-4.3936,0;4.6206,-5.0368,0;7.3903,-5.044,0;7.3945,-4.4019,0;5.5967,-3.3551,0;5.0404,-3.6757,0;4.5681,-6.1951,0;5.4323,-6.6983,0;4.7486,-6.8788,0;6.586,-2.7296,0;7.4501,-3.2328,0;7.9533,-2.3686,0;7.0892,-1.8654,0;

Duplicates CHEMBL5188754_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188754_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188754_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188754_p0.sdf

Formula	C₂₄H₂₁ClFN₃O₄
MW	469.9
InChIKey	OSRYRWXSRCUEGF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.78
logP	3.4115
PSA	75.88
MR	127.056
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.61903
PM7_Total_Energy_ev	-5700.63056
PM7_Electronic_Energy_ev	-45556.05796
PM7_Dipole_Debye	4.09298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-1.922
PM7_COSMO_Area_square_ang	458.1
PM7_COSMO_Volue_cubic_ang	517.9
PM7_Electron_Affinity_ev	1.922
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	7.006
PM7_Global_Hardness_ev	3.503
PM7_Global_Softness_ev	0.28546959748786754
PM7_Chemical_Potential_ev	-5.425
PM7_Electronigativity_ev	5.425
PM7_Back_Donation_Energy_ev	-0.87575
PM7_Electrophilicity_ev	4.200774336283186
OPENEYE_Name	2-[6-chloro-2-fluoro-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]benzo[f][1,3]benzoxazole-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3c(oc(n3)c4c(c(ccc4Cl)OCCN5CCN(CC5)C)F)C2=O
Canonical_SMILES	CN1CCN(CC1)CCOc1ccc(c(c1F)c1nc2c(o1)C(=O)c1c(C2=O)cccc1)Cl
InChI	1/C24H21ClFN3O4/c1-28-8-10-29(11-9-28)12-13-32-17-7-6-16(25)18(19(17)26)24-27-20-21(30)14-4-2-3-5-15(14)22(31)23(20)33-24/h2-7H,8-13H2,1H3
InChI_3D	1S/C24H21ClFN3O4/c1-28-8-10-29(11-9-28)12-13-32-17-7-6-16(25)18(19(17)26)24-27-20-21(30)14-4-2-3-5-15(14)22(31)23(20)33-24/h2-7H,8-13H2,1H3
AuxInfo	1/0/N:22,1,2,3,4,6,5,18,19,20,21,23,24,8,9,12,10,7,11,13,16,17,14,15,33,32,25,26,27,28,29,31,30/E:(8,9)(10,11)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s5;s7d10;s6d7;;d13;s7;s8s13;s9s14;;;s18;s19;;;s23;s13d15;s18s19s22;s20s21s23;d16;d17;s14s15;s10s24;s11;s12;s1;s2;s3;s4;s5;s6;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;8.0333,.4778,0;7.5339,1.3501,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5276,-.385,0;6.5276,-.3842,0;6.5288,1.3598,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;6.5033,-5.589,0;5.0042,-4.7161,0;7.0091,-4.7204,0;5.5099,-3.8475,0;5.0002,-6.4467,0;7.0181,-2.9812,0;7.5212,-2.117,0;4.4389,-.3208,0;5.5034,-5.5826,0;6.5149,-3.8454,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0244,-1.2528,0;6.0257,-1.2491,0;6.032,2.2276,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4752,0;7.7868,1.7815,0;6.4138,-6.0809,0;6.9724,-5.7622,0;4.622,-4.3936,0;4.6206,-5.0368,0;7.3903,-5.044,0;7.3945,-4.4019,0;5.5967,-3.3551,0;5.0404,-3.6757,0;4.5681,-6.1951,0;5.4323,-6.6983,0;4.7486,-6.8788,0;6.586,-2.7296,0;7.4501,-3.2328,0;7.9533,-2.3686,0;7.0892,-1.8654,0;
Duplicates	CHEMBL5188754_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188754_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188754_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188754_p0.sdf