CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191782_t0 (2534112)

Formula C₂₄H₁₈Cl₂FN₅O₅

MW 546.34

InChIKey AIRAONOHNMWJKZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.71

logP 5.6324

PSA 121.36

MR 142.12

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.93288

PM7_Total_Energy_ev -6592.08789

PM7_Electronic_Energy_ev -56304.09522

PM7_Dipole_Debye 5.31003

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -1.87

PM7_COSMO_Area_square_ang 485.73

PM7_COSMO_Volue_cubic_ang 575.09

PM7_Electron_Affinity_ev 1.87

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 7.402

PM7_Global_Hardness_ev 3.701

PM7_Global_Softness_ev 0.27019724398811135

PM7_Chemical_Potential_ev -5.571

PM7_Electronigativity_ev 5.571

PM7_Back_Donation_Energy_ev -0.92525

PM7_Electrophilicity_ev 4.192926371251013

OPENEYE_Name [4-[6-chloro-7-(5-chloro-2-methoxy-phenyl)-8-fluoro-quinazolin-4-yl]piperazin-1-yl]-(5-nitro-2-furyl)methanone

SMILES c1cc(cc(c1OC)c2c(c3c(cc2Cl)c(ncn3)N4CCN(CC4)C(=O)c5ccc(o5)[N+](=O)[O-])F)Cl

Canonical_SMILES COc1ccc(cc1c1c(Cl)cc2c(c1F)ncnc2N1CCN(CC1)C(=O)c1ccc(o1)[N](=O)O)Cl

InChI 1/C24H18Cl2FN5O5/c1-36-17-3-2-13(25)10-14(17)20-16(26)11-15-22(21(20)27)28-12-29-23(15)30-6-8-31(9-7-30)24(33)18-4-5-19(37-18)32(34)35/h2-5,10-12H,6-9H2,1H3

InChI_3D 1S/C24H19Cl2FN5O5/c1-36-17-3-2-13(25)10-14(17)20-16(26)11-15-22(21(20)27)28-12-29-23(15)30-6-8-31(9-7-30)24(33)18-4-5-19(37-18)32(34)35/h2-5,10-12H,6-9H2,1H3,(H,34,35)

AuxInfo 1/0/N:24,2,1,3,4,20,21,22,23,6,5,7,14,9,8,15,12,16,18,10,13,11,17,19,36,37,35,25,26,27,28,29,31,30,32,34,33/E:(6,7)(8,9)(34,35)/CRV:32.5/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOFClClHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;d5;s6;s9;s8;s1d9;s10d11;s2d6;s5d10;d3;s8;d4;s16;;;s20;s21;;d7s11;s7d17;s17s20s21;s19s22s23;s18;s29;d19;d29;s16s18;s12s24;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;/rC:-2.6025,1.4954,0;-2.6069,2.5006,0;.8252,-5.3495,0;.1547,-6.0934,0;.8679,-.4977,0;-.8719,2.5082,0;3.4735,1.0079,0;1.7371,0,0;-.8675,1.5031,0;0,1.0056,0;1.7358,1.0056,0;-1.7328,1.0018,0;.8679,1.5135,0;-1.7416,3.0121,0;;1.7374,-5.759,0;2.6038,-.4989,0;.6529,-6.9623,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;-2.5922,-.502,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;.2445,-7.875,0;.8307,-8.6852,0;3.4694,-5.7592,0;-.7502,-7.9777,0;1.6358,-6.7542,0;-1.7284,.0018,0;.8679,2.5135,0;-1.746,4.0121,0;-.8653,-.5013,0;-3.034,1.2429,0;-3.0417,2.7475,0;.7221,-4.8602,0;-.3425,-6.0403,0;.8677,-.9977,0;-.4392,2.7589,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;-2.8441,-.0701,0;-2.3403,-.9339,0;-3.0241,-.7539,0;

Duplicates CHEMBL5191782_t0;CHEMBL5191782_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191782_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191782_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191782_t0.sdf

Formula	C₂₄H₁₈Cl₂FN₅O₅
MW	546.34
InChIKey	AIRAONOHNMWJKZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.71
logP	5.6324
PSA	121.36
MR	142.12
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.93288
PM7_Total_Energy_ev	-6592.08789
PM7_Electronic_Energy_ev	-56304.09522
PM7_Dipole_Debye	5.31003
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-1.87
PM7_COSMO_Area_square_ang	485.73
PM7_COSMO_Volue_cubic_ang	575.09
PM7_Electron_Affinity_ev	1.87
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	7.402
PM7_Global_Hardness_ev	3.701
PM7_Global_Softness_ev	0.27019724398811135
PM7_Chemical_Potential_ev	-5.571
PM7_Electronigativity_ev	5.571
PM7_Back_Donation_Energy_ev	-0.92525
PM7_Electrophilicity_ev	4.192926371251013
OPENEYE_Name	[4-[6-chloro-7-(5-chloro-2-methoxy-phenyl)-8-fluoro-quinazolin-4-yl]piperazin-1-yl]-(5-nitro-2-furyl)methanone
SMILES	c1cc(cc(c1OC)c2c(c3c(cc2Cl)c(ncn3)N4CCN(CC4)C(=O)c5ccc(o5)[N+](=O)[O-])F)Cl
Canonical_SMILES	COc1ccc(cc1c1c(Cl)cc2c(c1F)ncnc2N1CCN(CC1)C(=O)c1ccc(o1)[N](=O)O)Cl
InChI	1/C24H18Cl2FN5O5/c1-36-17-3-2-13(25)10-14(17)20-16(26)11-15-22(21(20)27)28-12-29-23(15)30-6-8-31(9-7-30)24(33)18-4-5-19(37-18)32(34)35/h2-5,10-12H,6-9H2,1H3
InChI_3D	1S/C24H19Cl2FN5O5/c1-36-17-3-2-13(25)10-14(17)20-16(26)11-15-22(21(20)27)28-12-29-23(15)30-6-8-31(9-7-30)24(33)18-4-5-19(37-18)32(34)35/h2-5,10-12H,6-9H2,1H3,(H,34,35)
AuxInfo	1/0/N:24,2,1,3,4,20,21,22,23,6,5,7,14,9,8,15,12,16,18,10,13,11,17,19,36,37,35,25,26,27,28,29,31,30,32,34,33/E:(6,7)(8,9)(34,35)/CRV:32.5/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+O-OOOOFClClHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;;d5;s6;s9;s8;s1d9;s10d11;s2d6;s5d10;d3;s8;d4;s16;;;s20;s21;;d7s11;s7d17;s17s20s21;s19s22s23;s18;s29;d19;d29;s16s18;s12s24;s13;s14;s15;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;/rC:-2.6025,1.4954,0;-2.6069,2.5006,0;.8252,-5.3495,0;.1547,-6.0934,0;.8679,-.4977,0;-.8719,2.5082,0;3.4735,1.0079,0;1.7371,0,0;-.8675,1.5031,0;0,1.0056,0;1.7358,1.0056,0;-1.7328,1.0018,0;.8679,1.5135,0;-1.7416,3.0121,0;;1.7374,-5.759,0;2.6038,-.4989,0;.6529,-6.9623,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;-2.5922,-.502,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;.2445,-7.875,0;.8307,-8.6852,0;3.4694,-5.7592,0;-.7502,-7.9777,0;1.6358,-6.7542,0;-1.7284,.0018,0;.8679,2.5135,0;-1.746,4.0121,0;-.8653,-.5013,0;-3.034,1.2429,0;-3.0417,2.7475,0;.7221,-4.8602,0;-.3425,-6.0403,0;.8677,-.9977,0;-.4392,2.7589,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;-2.8441,-.0701,0;-2.3403,-.9339,0;-3.0241,-.7539,0;
Duplicates	CHEMBL5191782_t0;CHEMBL5191782_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191782_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191782_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191782_t0.sdf