CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187762 (2529701)

Formula C₂₄H₂₀Cl₂FN₅O₄

MW 532.36

InChIKey AVXVZHSZWMMNIS-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.27

logP 4.4414

PSA 96.89

MR 140.959

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.86269

PM7_Total_Energy_ev -6326.63441

PM7_Electronic_Energy_ev -53924.86811

PM7_Dipole_Debye 5.6163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.076

PM7_LUMO_Energy_ev -1.601

PM7_COSMO_Area_square_ang 494.57

PM7_COSMO_Volue_cubic_ang 577.02

PM7_Electron_Affinity_ev 1.601

PM7_Ionization_Energy_ev 9.076

PM7_Energy_Gap_ev 7.475

PM7_Global_Hardness_ev 3.7375

PM7_Global_Softness_ev 0.26755852842809363

PM7_Chemical_Potential_ev -5.3385

PM7_Electronigativity_ev 5.3385

PM7_Back_Donation_Energy_ev -0.934375

PM7_Electrophilicity_ev 3.812653143812709

OPENEYE_Name [4-(3,4-dichloro-2-fluoro-anilino)-7-methoxy-quinazolin-6-yl] (2~{R})-2-methyl-4-prop-2-ynoyl-piperazine-1-carboxylate

SMILES C#CC(=O)N1CCN(C(C1)C)C(=O)Oc2cc3c(cc2OC)ncnc3Nc4ccc(c(c4F)Cl)Cl

Canonical_SMILES C#CC(=O)N1CCN([C@@H](C1)C)C(=O)Oc1cc2c(ncnc2cc1OC)Nc1ccc(c(c1F)Cl)Cl

InChI 1/C24H20Cl2FN5O4/c1-4-20(33)31-7-8-32(13(2)11-31)24(34)36-19-9-14-17(10-18(19)35-3)28-12-29-23(14)30-16-6-5-15(25)21(26)22(16)27/h1,5-6,9-10,12-13H,7-8,11H2,2-3H3,(H,28,29,30)/f/h30H

InChI_3D 1S/C24H20Cl2FN5O4/c1-4-20(33)31-7-8-32(13(2)11-31)24(34)36-19-9-14-17(10-18(19)35-3)28-12-29-23(14)30-16-6-5-15(25)21(26)22(16)27/h1,5-6,9-10,12-13H,7-8,11H2,2-3H3,(H,28,29,30)/t13-/m1/s1

AuxInfo 1/1/N:1,23,24,2,4,3,19,20,5,6,21,7,22,8,14,10,9,12,11,17,15,13,16,18,35,36,34,25,26,29,27,28,30,31,33,32/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFClClHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;d5;d6s8;s3;s5;s6d11;d10;s4;s13d14;s8;s2;;;s19;;s21;s22;;d7s9;s7d16;s17s19s21;s18s20s22;s10s16;d17;d18;s11s18;s12s24;s13;s14;s15;s1;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s29;/rC:-4.9799,-5.8874,0;-4.9813,-4.8874,0;3.4711,-2.999,0;4.3349,-3.5028,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;4.341,-1.4977,0;5.2062,-3.0016,0;5.2137,-1.9965,0;2.6038,-.4989,0;-4.9828,-3.8874,0;-.8638,-1.5013,0;-3.2521,-3.8873,0;-2.3824,-3.3834,0;-4.1217,-2.3861,0;-3.252,-1.8823,0;-2.6133,-1.1129,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-4.1175,-3.3861,0;-2.3781,-2.3785,0;2.6037,-1.4989,0;-5.8496,-3.3887,0;.0029,-2,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3396,-.4977,0;6.07,-3.5054,0;6.0805,-1.4978,0;-4.9791,-6.3874,0;3.0377,-3.2483,0;4.3334,-4.0028,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-3.5737,-4.2702,0;-2.9305,-4.2701,0;-2.2116,-3.8534,0;-1.8898,-3.2978,0;-4.2939,-1.9167,0;-4.6138,-2.4746,0;-3.5747,-1.5004,0;-2.2286,-1.4322,0;-2.998,-.7935,0;-2.294,-.7281,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;2.1707,-1.7489,0;

Duplicates CHEMBL5187762

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187762.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187762.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187762.sdf

Formula	C₂₄H₂₀Cl₂FN₅O₄
MW	532.36
InChIKey	AVXVZHSZWMMNIS-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.27
logP	4.4414
PSA	96.89
MR	140.959
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.86269
PM7_Total_Energy_ev	-6326.63441
PM7_Electronic_Energy_ev	-53924.86811
PM7_Dipole_Debye	5.6163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.076
PM7_LUMO_Energy_ev	-1.601
PM7_COSMO_Area_square_ang	494.57
PM7_COSMO_Volue_cubic_ang	577.02
PM7_Electron_Affinity_ev	1.601
PM7_Ionization_Energy_ev	9.076
PM7_Energy_Gap_ev	7.475
PM7_Global_Hardness_ev	3.7375
PM7_Global_Softness_ev	0.26755852842809363
PM7_Chemical_Potential_ev	-5.3385
PM7_Electronigativity_ev	5.3385
PM7_Back_Donation_Energy_ev	-0.934375
PM7_Electrophilicity_ev	3.812653143812709
OPENEYE_Name	[4-(3,4-dichloro-2-fluoro-anilino)-7-methoxy-quinazolin-6-yl] (2~{R})-2-methyl-4-prop-2-ynoyl-piperazine-1-carboxylate
SMILES	C#CC(=O)N1CCN(C(C1)C)C(=O)Oc2cc3c(cc2OC)ncnc3Nc4ccc(c(c4F)Cl)Cl
Canonical_SMILES	C#CC(=O)N1CCN([C@@H](C1)C)C(=O)Oc1cc2c(ncnc2cc1OC)Nc1ccc(c(c1F)Cl)Cl
InChI	1/C24H20Cl2FN5O4/c1-4-20(33)31-7-8-32(13(2)11-31)24(34)36-19-9-14-17(10-18(19)35-3)28-12-29-23(14)30-16-6-5-15(25)21(26)22(16)27/h1,5-6,9-10,12-13H,7-8,11H2,2-3H3,(H,28,29,30)/f/h30H
InChI_3D	1S/C24H20Cl2FN5O4/c1-4-20(33)31-7-8-32(13(2)11-31)24(34)36-19-9-14-17(10-18(19)35-3)28-12-29-23(14)30-16-6-5-15(25)21(26)22(16)27/h1,5-6,9-10,12-13H,7-8,11H2,2-3H3,(H,28,29,30)/t13-/m1/s1
AuxInfo	1/1/N:1,23,24,2,4,3,19,20,5,6,21,7,22,8,14,10,9,12,11,17,15,13,16,18,35,36,34,25,26,29,27,28,30,31,33,32/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFClClHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;;;;d5;d6s8;s3;s5;s6d11;d10;s4;s13d14;s8;s2;;;s19;;s21;s22;;d7s9;s7d16;s17s19s21;s18s20s22;s10s16;d17;d18;s11s18;s12s24;s13;s14;s15;s1;s3;s4;s5;s6;s7;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s29;/rC:-4.9799,-5.8874,0;-4.9813,-4.8874,0;3.4711,-2.999,0;4.3349,-3.5028,0;.8679,-.4977,0;.8679,1.5135,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4697,-1.999,0;;0,1.0056,0;4.341,-1.4977,0;5.2062,-3.0016,0;5.2137,-1.9965,0;2.6038,-.4989,0;-4.9828,-3.8874,0;-.8638,-1.5013,0;-3.2521,-3.8873,0;-2.3824,-3.3834,0;-4.1217,-2.3861,0;-3.252,-1.8823,0;-2.6133,-1.1129,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-4.1175,-3.3861,0;-2.3781,-2.3785,0;2.6037,-1.4989,0;-5.8496,-3.3887,0;.0029,-2,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3396,-.4977,0;6.07,-3.5054,0;6.0805,-1.4978,0;-4.9791,-6.3874,0;3.0377,-3.2483,0;4.3334,-4.0028,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-3.5737,-4.2702,0;-2.9305,-4.2701,0;-2.2116,-3.8534,0;-1.8898,-3.2978,0;-4.2939,-1.9167,0;-4.6138,-2.4746,0;-3.5747,-1.5004,0;-2.2286,-1.4322,0;-2.998,-.7935,0;-2.294,-.7281,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5187762
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187762.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187762.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187762.sdf