CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186414 (2528266)

Formula C₂₅H₂₄Cl₂FN₅O₄

MW 548.4

InChIKey DLPUEEMFKWXMLH-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 64

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 3.64

logP 5.3843

PSA 96.89

MR 147.13

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.35297

PM7_Total_Energy_ev -6504.93374

PM7_Electronic_Energy_ev -57365.68398

PM7_Dipole_Debye 4.73748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.046

PM7_LUMO_Energy_ev -1.564

PM7_COSMO_Area_square_ang 513.09

PM7_COSMO_Volue_cubic_ang 604.57

PM7_Electron_Affinity_ev 1.564

PM7_Ionization_Energy_ev 9.046

PM7_Energy_Gap_ev 7.482

PM7_Global_Hardness_ev 3.741

PM7_Global_Softness_ev 0.2673082063619353

PM7_Chemical_Potential_ev -5.305

PM7_Electronigativity_ev 5.305

PM7_Back_Donation_Energy_ev -0.93525

PM7_Electrophilicity_ev 3.761430767174552

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

SMILES c1cc(c(c(c1Nc2c3cc(c(cc3ncn2)OC)OC(=O)N4CCN(CC4C)C(=O)C(=C)C)F)Cl)Cl

Canonical_SMILES COc1cc2ncnc(c2cc1OC(=O)N1CCN(C[C@H]1C)C(=O)C(=C)C)Nc1ccc(c(c1F)Cl)Cl

InChI 1/C25H24Cl2FN5O4/c1-13(2)24(34)32-7-8-33(14(3)11-32)25(35)37-20-9-15-18(10-19(20)36-4)29-12-30-23(15)31-17-6-5-16(26)21(27)22(17)28/h5-6,9-10,12,14H,1,7-8,11H2,2-4H3,(H,29,30,31)/f/h31H

InChI_3D 1S/C25H24Cl2FN5O4/c1-13(2)24(34)32-7-8-33(14(3)11-32)25(35)37-20-9-15-18(10-19(20)36-4)29-12-30-23(15)31-17-6-5-16(26)21(27)22(17)28/h5-6,9-10,12,14H,1,7-8,11H2,2-4H3,(H,29,30,31)/t14-/m1/s1

AuxInfo 1/1/N:15,23,24,25,2,1,19,20,3,4,21,5,16,22,6,12,8,7,10,9,13,11,14,17,18,36,37,35,26,27,30,28,29,31,32,34,33/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s4d9;d8;s2;s11d12;s6;;d15;s16;;;s19;;s21;s16;s22;;d5s7;s5d14;s17s19s21;s18s20s22;s8s14;d17;d18;s9s18;s10s25;s11;s12;s13;s1;s2;s3;s4;s5;s15;s15;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;/rC: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;-4.7635,-5.7621,0;-5.6303,-5.2633,0;-5.6318,-4.2633,0;-.8638,-1.5013,0;-3.2521,-3.8873,0;-2.3824,-3.3834,0;-4.1217,-2.3861,0;-3.252,-1.8823,0;-6.4956,-5.7646,0;-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;-6.4985,-3.7646,0;.0029,-2,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3396,-.4977,0;6.07,-3.5054,0;6.0805,-1.4978,0;3.0377,-3.2483,0;4.3334,-4.0028,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-4.7628,-6.2621,0;-4.3309,-5.5114,0;-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;-6.7462,-5.332,0;-6.245,-6.1973,0;-6.9282,-6.0152,0;-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 CHEMBL5186414

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186414.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186414.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186414.sdf

Formula	C₂₅H₂₄Cl₂FN₅O₄
MW	548.4
InChIKey	DLPUEEMFKWXMLH-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	64
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	3.64
logP	5.3843
PSA	96.89
MR	147.13
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.35297
PM7_Total_Energy_ev	-6504.93374
PM7_Electronic_Energy_ev	-57365.68398
PM7_Dipole_Debye	4.73748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.046
PM7_LUMO_Energy_ev	-1.564
PM7_COSMO_Area_square_ang	513.09
PM7_COSMO_Volue_cubic_ang	604.57
PM7_Electron_Affinity_ev	1.564
PM7_Ionization_Energy_ev	9.046
PM7_Energy_Gap_ev	7.482
PM7_Global_Hardness_ev	3.741
PM7_Global_Softness_ev	0.2673082063619353
PM7_Chemical_Potential_ev	-5.305
PM7_Electronigativity_ev	5.305
PM7_Back_Donation_Energy_ev	-0.93525
PM7_Electrophilicity_ev	3.761430767174552
OPENEYE_Name	[4-(3,4-dichloro-2-fluoro-anilino)-7-methoxy-quinazolin-6-yl] (2~{R})-2-methyl-4-(2-methylprop-2-enoyl)piperazine-1-carboxylate
SMILES	c1cc(c(c(c1Nc2c3cc(c(cc3ncn2)OC)OC(=O)N4CCN(CC4C)C(=O)C(=C)C)F)Cl)Cl
Canonical_SMILES	COc1cc2ncnc(c2cc1OC(=O)N1CCN(C[C@H]1C)C(=O)C(=C)C)Nc1ccc(c(c1F)Cl)Cl
InChI	1/C25H24Cl2FN5O4/c1-13(2)24(34)32-7-8-33(14(3)11-32)25(35)37-20-9-15-18(10-19(20)36-4)29-12-30-23(15)31-17-6-5-16(26)21(27)22(17)28/h5-6,9-10,12,14H,1,7-8,11H2,2-4H3,(H,29,30,31)/f/h31H
InChI_3D	1S/C25H24Cl2FN5O4/c1-13(2)24(34)32-7-8-33(14(3)11-32)25(35)37-20-9-15-18(10-19(20)36-4)29-12-30-23(15)31-17-6-5-16(26)21(27)22(17)28/h5-6,9-10,12,14H,1,7-8,11H2,2-4H3,(H,29,30,31)/t14-/m1/s1
AuxInfo	1/1/N:15,23,24,25,2,1,19,20,3,4,21,5,16,22,6,12,8,7,10,9,13,11,14,17,18,36,37,35,26,27,30,28,29,31,32,34,33/F:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s4d9;d8;s2;s11d12;s6;;d15;s16;;;s19;;s21;s16;s22;;d5s7;s5d14;s17s19s21;s18s20s22;s8s14;d17;d18;s9s18;s10s25;s11;s12;s13;s1;s2;s3;s4;s5;s15;s15;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s30;/rC: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;-4.7635,-5.7621,0;-5.6303,-5.2633,0;-5.6318,-4.2633,0;-.8638,-1.5013,0;-3.2521,-3.8873,0;-2.3824,-3.3834,0;-4.1217,-2.3861,0;-3.252,-1.8823,0;-6.4956,-5.7646,0;-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;-6.4985,-3.7646,0;.0029,-2,0;-.8653,-.5013,0;-.8675,1.5031,0;4.3396,-.4977,0;6.07,-3.5054,0;6.0805,-1.4978,0;3.0377,-3.2483,0;4.3334,-4.0028,0;.8677,-.9977,0;.8679,2.0135,0;3.9064,1.258,0;-4.7628,-6.2621,0;-4.3309,-5.5114,0;-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;-6.7462,-5.332,0;-6.245,-6.1973,0;-6.9282,-6.0152,0;-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	CHEMBL5186414
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186414.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186414.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186414.sdf