CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190874 (2533134)

Formula C₂₃H₁₉ClF₂N₄O₃

MW 472.88

InChIKey JECIVARKFUUFTI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.921

PSA 78.79

MR 126.708

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.81892

PM7_Total_Energy_ev -5908.63334

PM7_Electronic_Energy_ev -49771.79159

PM7_Dipole_Debye 5.96678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -1.112

PM7_COSMO_Area_square_ang 420.5

PM7_COSMO_Volue_cubic_ang 505.1

PM7_Electron_Affinity_ev 1.112

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 7.488

PM7_Global_Hardness_ev 3.744

PM7_Global_Softness_ev 0.2670940170940171

PM7_Chemical_Potential_ev -4.856

PM7_Electronigativity_ev 4.856

PM7_Back_Donation_Energy_ev -0.936

PM7_Electrophilicity_ev 3.149136752136752

OPENEYE_Name 1-[(4~{S},7~{S})-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxy-phenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.0^{2,7}.0^{14,18}]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one

SMILES c1cc(c(c(c1)F)c2c(c3c4c(c2Cl)OCC5CN(C(CN5c4ncn3)C)C(=O)C=C)F)O

Canonical_SMILES C=CC(=O)N1C[C@H]2COc3c4c(N2C[C@@H]1C)ncnc4c(c(c3Cl)c1c(O)cccc1F)F

InChI 1/C23H19ClF2N4O3/c1-3-15(32)29-8-12-9-33-22-18-21(27-10-28-23(18)30(12)7-11(29)2)20(26)17(19(22)24)16-13(25)5-4-6-14(16)31/h3-6,10-12,31H,1,7-9H2,2H3

InChI_3D 1S/C23H19ClF2N4O3/c1-3-15(32)29-8-12-9-33-22-18-21(27-10-28-23(18)30(12)7-11(29)2)20(26)17(19(22)24)16-13(25)5-4-6-14(16)31/h3-6,10-12,31H,1,7-9H2,2H3/t11-,12-/m0/s1

AuxInfo 1/0/N:15,23,16,1,3,2,19,18,20,4,22,21,11,10,17,6,7,5,13,12,8,9,14,33,31,32,24,25,27,26,30,28,29/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;d5;s5;s2d6;d3s6;d7s8;s7d9;s5;;d15;s16;;;;s18s20;s19;s22;d4s8;s4d14;s14s19s21;s17s18s22;d17;s9s20;s10;s11;s12;s13;s1;s2;s3;s4;s15;s15;s16;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s30;/rC:-.8675,.4975,0;;-.8675,1.5027,0;5.03,1.7434,0;3.47,2.995,0;.8675,1.5027,0;1.735,2.0001,0;3.467,1.995,0;2.6054,3.4976,0;.8675,.4975,0;0,2.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;4.4019,3.3576,0;7.4431,7.9828,0;7.0066,7.0832,0;6.0091,7.0114,0;4.5752,6.0399,0;5.6969,4.3841,0;3.1417,5.2179,0;4.1386,5.1402,0;6.1335,5.2838,0;7.5513,4.2581,0;4.098,1.3808,0;5.1819,2.7318,0;4.6995,4.3123,0;5.5726,6.1117,0;5.4483,7.8393,0;2.4593,4.4868,0;1.7328,-.0038,0;0,3.0104,0;2.5966,.4976,0;.8734,3.5027,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;5.42,1.4305,0;7.9418,8.0187,0;7.1627,8.3968,0;7.287,6.6692,0;4.6264,6.5373,0;4.0943,6.1767,0;5.6457,3.8867,0;6.1778,4.2473,0;3.2904,5.6952,0;2.7094,5.4692,0;3.8874,4.7079,0;6.4924,5.6319,0;7.2583,3.8529,0;7.8444,4.6632,0;7.9564,3.965,0;1.7321,-.5038,0;

Duplicates CHEMBL5190874;CHEMBL5192093

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190874.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190874.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190874.sdf

Formula	C₂₃H₁₉ClF₂N₄O₃
MW	472.88
InChIKey	JECIVARKFUUFTI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.921
PSA	78.79
MR	126.708
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.81892
PM7_Total_Energy_ev	-5908.63334
PM7_Electronic_Energy_ev	-49771.79159
PM7_Dipole_Debye	5.96678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-1.112
PM7_COSMO_Area_square_ang	420.5
PM7_COSMO_Volue_cubic_ang	505.1
PM7_Electron_Affinity_ev	1.112
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	7.488
PM7_Global_Hardness_ev	3.744
PM7_Global_Softness_ev	0.2670940170940171
PM7_Chemical_Potential_ev	-4.856
PM7_Electronigativity_ev	4.856
PM7_Back_Donation_Energy_ev	-0.936
PM7_Electrophilicity_ev	3.149136752136752
OPENEYE_Name	1-[(4~{S},7~{S})-11-chloro-13-fluoro-12-(2-fluoro-6-hydroxy-phenyl)-4-methyl-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.0^{2,7}.0^{14,18}]octadeca-1(17),10,12,14(18),15-pentaen-5-yl]prop-2-en-1-one
SMILES	c1cc(c(c(c1)F)c2c(c3c4c(c2Cl)OCC5CN(C(CN5c4ncn3)C)C(=O)C=C)F)O
Canonical_SMILES	C=CC(=O)N1C[C@H]2COc3c4c(N2C[C@@H]1C)ncnc4c(c(c3Cl)c1c(O)cccc1F)F
InChI	1/C23H19ClF2N4O3/c1-3-15(32)29-8-12-9-33-22-18-21(27-10-28-23(18)30(12)7-11(29)2)20(26)17(19(22)24)16-13(25)5-4-6-14(16)31/h3-6,10-12,31H,1,7-9H2,2H3
InChI_3D	1S/C23H19ClF2N4O3/c1-3-15(32)29-8-12-9-33-22-18-21(27-10-28-23(18)30(12)7-11(29)2)20(26)17(19(22)24)16-13(25)5-4-6-14(16)31/h3-6,10-12,31H,1,7-9H2,2H3/t11-,12-/m0/s1
AuxInfo	1/0/N:15,23,16,1,3,2,19,18,20,4,22,21,11,10,17,6,7,5,13,12,8,9,14,33,31,32,24,25,27,26,30,28,29/rA:52cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFFClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;d5;s5;s2d6;d3s6;d7s8;s7d9;s5;;d15;s16;;;;s18s20;s19;s22;d4s8;s4d14;s14s19s21;s17s18s22;d17;s9s20;s10;s11;s12;s13;s1;s2;s3;s4;s15;s15;s16;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s23;s30;/rC:-.8675,.4975,0;;-.8675,1.5027,0;5.03,1.7434,0;3.47,2.995,0;.8675,1.5027,0;1.735,2.0001,0;3.467,1.995,0;2.6054,3.4976,0;.8675,.4975,0;0,2.0104,0;2.5995,1.4976,0;1.7379,3.0001,0;4.4019,3.3576,0;7.4431,7.9828,0;7.0066,7.0832,0;6.0091,7.0114,0;4.5752,6.0399,0;5.6969,4.3841,0;3.1417,5.2179,0;4.1386,5.1402,0;6.1335,5.2838,0;7.5513,4.2581,0;4.098,1.3808,0;5.1819,2.7318,0;4.6995,4.3123,0;5.5726,6.1117,0;5.4483,7.8393,0;2.4593,4.4868,0;1.7328,-.0038,0;0,3.0104,0;2.5966,.4976,0;.8734,3.5027,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;5.42,1.4305,0;7.9418,8.0187,0;7.1627,8.3968,0;7.287,6.6692,0;4.6264,6.5373,0;4.0943,6.1767,0;5.6457,3.8867,0;6.1778,4.2473,0;3.2904,5.6952,0;2.7094,5.4692,0;3.8874,4.7079,0;6.4924,5.6319,0;7.2583,3.8529,0;7.8444,4.6632,0;7.9564,3.965,0;1.7321,-.5038,0;
Duplicates	CHEMBL5190874;CHEMBL5192093
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190874.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190874.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190874.sdf