CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186362 (2528216)

Formula C₂₄H₂₀Cl₂FN₅O₄

MW 532.36

InChIKey CGEKRZYOLHWYJC-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

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 3.25

logP 4.7466

PSA 96.89

MR 140.209

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.7541

PM7_Total_Energy_ev -6326.89041

PM7_Electronic_Energy_ev -54480.89449

PM7_Dipole_Debye 4.07991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.057

PM7_LUMO_Energy_ev -1.623

PM7_COSMO_Area_square_ang 481.16

PM7_COSMO_Volue_cubic_ang 573.41

PM7_Electron_Affinity_ev 1.623

PM7_Ionization_Energy_ev 9.057

PM7_Energy_Gap_ev 7.434

PM7_Global_Hardness_ev 3.717

PM7_Global_Softness_ev 0.26903416733925206

PM7_Chemical_Potential_ev -5.34

PM7_Electronigativity_ev 5.34

PM7_Back_Donation_Energy_ev -0.92925

PM7_Electrophilicity_ev 3.8358353510895884

OPENEYE_Name [4-(3,4-dichloro-2-fluoro-anilino)-7-methoxy-quinazolin-6-yl] (1~{S},4~{S})-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

SMILES c1cc(c(c(c1Nc2c3cc(c(cc3ncn2)OC)OC(=O)N4CC5CC4CN5C(=O)C=C)F)Cl)Cl

Canonical_SMILES C=CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)Oc1cc2c(ncnc2cc1OC)Nc1ccc(c(c1F)Cl)Cl

InChI 1/C24H20Cl2FN5O4/c1-3-20(33)31-9-13-6-12(31)10-32(13)24(34)36-19-7-14-17(8-18(19)35-2)28-11-29-23(14)30-16-5-4-15(25)21(26)22(16)27/h3-5,7-8,11-13H,1,6,9-10H2,2H3,(H,28,29,30)/f/h30H

InChI_3D 1S/C24H20Cl2FN5O4/c1-3-20(33)31-9-13-6-12(31)10-32(13)24(34)36-19-7-14-17(8-18(19)35-2)28-11-29-23(14)30-16-5-4-15(25)21(26)22(16)27/h3-5,7-8,11-13H,1,6,9-10H2,2H3,(H,28,29,30)/t12-,13-/m0/s1

AuxInfo 1/1/N:15,24,16,2,1,19,3,4,20,21,5,23,22,6,12,8,7,10,9,17,13,11,14,18,35,36,34,25,26,29,27,28,30,31,33,32/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s4d9;d8;s2;s11d12;s6;;d15;s16;;;;;s19s20;s19s21;;d5s7;s5d14;s17s20s23;s18s21s22;s8s14;d17;d18;s9s18;s10s24;s11;s12;s13;s1;s2;s3;s4;s5;s15;s15;s16;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s29;/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;-5.2215,-5.0139,0;-4.3558,-4.5133,0;-4.3565,-3.5133,0;-.8638,-1.5013,0;-2.835,-2.8757,0;-2.61,-3.523,0;-2.61,-1.4922,0;-1.7246,-3.0205,0;-3.4938,-2.0127,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-3.4908,-3.0127,0;-1.7291,-2.0025,0;2.6037,-1.4989,0;-5.2229,-3.0139,0;.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;-5.2211,-5.5139,0;-5.6547,-4.7642,0;-3.9226,-4.763,0;-2.7698,-3.3714,0;-3.2972,-3.0664,0;-2.2907,-3.9078,0;-2.9327,-3.9049,0;-2.9334,-1.1109,0;-2.2893,-1.1086,0;-1.292,-3.2712,0;-3.9282,-1.7652,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;2.1707,-1.7489,0;

Duplicates CHEMBL5186362

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186362.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186362.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186362.sdf

Formula	C₂₄H₂₀Cl₂FN₅O₄
MW	532.36
InChIKey	CGEKRZYOLHWYJC-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
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	3.25
logP	4.7466
PSA	96.89
MR	140.209
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.7541
PM7_Total_Energy_ev	-6326.89041
PM7_Electronic_Energy_ev	-54480.89449
PM7_Dipole_Debye	4.07991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.057
PM7_LUMO_Energy_ev	-1.623
PM7_COSMO_Area_square_ang	481.16
PM7_COSMO_Volue_cubic_ang	573.41
PM7_Electron_Affinity_ev	1.623
PM7_Ionization_Energy_ev	9.057
PM7_Energy_Gap_ev	7.434
PM7_Global_Hardness_ev	3.717
PM7_Global_Softness_ev	0.26903416733925206
PM7_Chemical_Potential_ev	-5.34
PM7_Electronigativity_ev	5.34
PM7_Back_Donation_Energy_ev	-0.92925
PM7_Electrophilicity_ev	3.8358353510895884
OPENEYE_Name	[4-(3,4-dichloro-2-fluoro-anilino)-7-methoxy-quinazolin-6-yl] (1~{S},4~{S})-5-prop-2-enoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILES	c1cc(c(c(c1Nc2c3cc(c(cc3ncn2)OC)OC(=O)N4CC5CC4CN5C(=O)C=C)F)Cl)Cl
Canonical_SMILES	C=CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)Oc1cc2c(ncnc2cc1OC)Nc1ccc(c(c1F)Cl)Cl
InChI	1/C24H20Cl2FN5O4/c1-3-20(33)31-9-13-6-12(31)10-32(13)24(34)36-19-7-14-17(8-18(19)35-2)28-11-29-23(14)30-16-5-4-15(25)21(26)22(16)27/h3-5,7-8,11-13H,1,6,9-10H2,2H3,(H,28,29,30)/f/h30H
InChI_3D	1S/C24H20Cl2FN5O4/c1-3-20(33)31-9-13-6-12(31)10-32(13)24(34)36-19-7-14-17(8-18(19)35-2)28-11-29-23(14)30-16-5-4-15(25)21(26)22(16)27/h3-5,7-8,11-13H,1,6,9-10H2,2H3,(H,28,29,30)/t12-,13-/m0/s1
AuxInfo	1/1/N:15,24,16,2,1,19,3,4,20,21,5,23,22,6,12,8,7,10,9,17,13,11,14,18,35,36,34,25,26,29,27,28,30,31,33,32/F:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOFClClHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1;s3;s4d9;d8;s2;s11d12;s6;;d15;s16;;;;;s19s20;s19s21;;d5s7;s5d14;s17s20s23;s18s21s22;s8s14;d17;d18;s9s18;s10s24;s11;s12;s13;s1;s2;s3;s4;s5;s15;s15;s16;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s24;s29;/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;-5.2215,-5.0139,0;-4.3558,-4.5133,0;-4.3565,-3.5133,0;-.8638,-1.5013,0;-2.835,-2.8757,0;-2.61,-3.523,0;-2.61,-1.4922,0;-1.7246,-3.0205,0;-3.4938,-2.0127,0;-.8704,2.5031,0;2.6012,1.5123,0;3.4748,.0023,0;-3.4908,-3.0127,0;-1.7291,-2.0025,0;2.6037,-1.4989,0;-5.2229,-3.0139,0;.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;-5.2211,-5.5139,0;-5.6547,-4.7642,0;-3.9226,-4.763,0;-2.7698,-3.3714,0;-3.2972,-3.0664,0;-2.2907,-3.9078,0;-2.9327,-3.9049,0;-2.9334,-1.1109,0;-2.2893,-1.1086,0;-1.292,-3.2712,0;-3.9282,-1.7652,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5186362
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186362.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186362.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186362.sdf