CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187705_s0 (2529635)

Formula C₂₃H₂₁Cl₂F₂N₃O₃

MW 496.34

InChIKey AIILHYQZKUMRHH-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.63

logP 4.7475

PSA 71

MR 132.335

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.65503

PM7_Total_Energy_ev -6017.00965

PM7_Electronic_Energy_ev -54350.75127

PM7_Dipole_Debye 1.33423

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -1.072

PM7_COSMO_Area_square_ang 423.47

PM7_COSMO_Volue_cubic_ang 538.19

PM7_Electron_Affinity_ev 1.072

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 7.961

PM7_Global_Hardness_ev 3.9805

PM7_Global_Softness_ev 0.25122472051249845

PM7_Chemical_Potential_ev -5.0525

PM7_Electronigativity_ev 5.0525

PM7_Back_Donation_Energy_ev -0.995125

PM7_Electrophilicity_ev 3.2066017146087176

OPENEYE_Name ethyl (1~{R},4~{S},5~{R})-1-~{tert}-butyl-6'-chloro-4-(3-chloro-2-fluoro-phenyl)-5'-fluoro-2'-oxo-spiro[4~{H}-pyrazole-5,3'-indoline]-3-carboxylate

SMILES c1cc(c(c(c1)Cl)F)C2C(=NN(C23c4cc(c(cc4NC3=O)Cl)F)C(C)(C)C)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=NN([C@@]2([C@@H]1c1cccc(c1F)Cl)C(=O)Nc1c2cc(F)c(c1)Cl)C(C)(C)C

InChI 1/C23H21Cl2F2N3O3/c1-5-33-20(31)19-17(11-7-6-8-13(24)18(11)27)23(30(29-19)22(2,3)4)12-9-15(26)14(25)10-16(12)28-21(23)32/h6-10,17H,5H2,1-4H3,(H,28,32)/f/h28H

InChI_3D 1S/C23H21Cl2F2N3O3/c1-5-33-20(31)19-17(11-7-6-8-13(24)18(11)27)23(30(29-19)22(2,3)4)12-9-15(26)14(25)10-16(12)28-21(23)32/h6-10,17H,5H2,1-4H3,(H,28,32)/t17-,23+/m1/s1

AuxInfo 1/1/N:18,19,20,21,22,1,2,3,4,5,6,7,11,12,9,8,16,10,13,15,14,23,17,32,33,30,31,25,24,26,28,27,29/E:(2,3,4)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5s7;s4;d6;d3s10;s5d9;;;s13;s6s13;s7s14s16;;;;;s18;s19s20s21;d13;s8s14;s17s23s24;d14;d15;s15s22;s9;s10;s11;s12;s1;s2;s3;s4;s5;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;/rC:-.8675,.4975,0;;-.8675,1.5027,0;1.3066,-1.2383,0;1.7196,-3.1951,0;.8675,.4975,0;2.2572,-1.5486,0;2.4637,-2.5271,0;.5625,-1.9063,0;.8675,1.5027,0;0,2.0104,0;.769,-2.8848,0;2.7898,.5333,0;3.8661,-1.7201,0;2.2911,1.4,0;2.3818,-.3797,0;3.1239,-1.0499,0;4.7923,2.2624,0;6.5013,-1.6733,0;5.1803,-2.1782,0;5.9964,-.3523,0;3.7923,2.2639,0;5.5884,-1.2653,0;3.7842,.4273,0;3.4581,-2.6331,0;3.9907,-.5512,0;4.8446,-1.5136,0;1.2911,1.4015,0;2.7923,2.2653,0;-.3881,-1.5959,0;1.735,2.0001,0;0,3.0104,0;.0249,-3.5528,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2033,-.749,0;1.8228,-3.6844,0;2.0873,-.7838,0;4.7931,2.7624,0;4.7916,1.7624,0;5.2923,2.2617,0;6.7054,-1.2169,0;6.2973,-2.1298,0;6.9578,-1.8774,0;5.6368,-2.3823,0;4.7238,-1.9742,0;4.9763,-2.6347,0;5.54,-.1483,0;6.4529,-.5563,0;6.2005,.1042,0;3.7916,1.7639,0;3.7931,2.7639,0;3.7074,-3.0664,0;

Duplicates CHEMBL5187705_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187705_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187705_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187705_s0.sdf

Formula	C₂₃H₂₁Cl₂F₂N₃O₃
MW	496.34
InChIKey	AIILHYQZKUMRHH-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.63
logP	4.7475
PSA	71
MR	132.335
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.65503
PM7_Total_Energy_ev	-6017.00965
PM7_Electronic_Energy_ev	-54350.75127
PM7_Dipole_Debye	1.33423
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-1.072
PM7_COSMO_Area_square_ang	423.47
PM7_COSMO_Volue_cubic_ang	538.19
PM7_Electron_Affinity_ev	1.072
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	7.961
PM7_Global_Hardness_ev	3.9805
PM7_Global_Softness_ev	0.25122472051249845
PM7_Chemical_Potential_ev	-5.0525
PM7_Electronigativity_ev	5.0525
PM7_Back_Donation_Energy_ev	-0.995125
PM7_Electrophilicity_ev	3.2066017146087176
OPENEYE_Name	ethyl (1~{R},4~{S},5~{R})-1-~{tert}-butyl-6'-chloro-4-(3-chloro-2-fluoro-phenyl)-5'-fluoro-2'-oxo-spiro[4~{H}-pyrazole-5,3'-indoline]-3-carboxylate
SMILES	c1cc(c(c(c1)Cl)F)C2C(=NN(C23c4cc(c(cc4NC3=O)Cl)F)C(C)(C)C)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=NN([C@@]2([C@@H]1c1cccc(c1F)Cl)C(=O)Nc1c2cc(F)c(c1)Cl)C(C)(C)C
InChI	1/C23H21Cl2F2N3O3/c1-5-33-20(31)19-17(11-7-6-8-13(24)18(11)27)23(30(29-19)22(2,3)4)12-9-15(26)14(25)10-16(12)28-21(23)32/h6-10,17H,5H2,1-4H3,(H,28,32)/f/h28H
InChI_3D	1S/C23H21Cl2F2N3O3/c1-5-33-20(31)19-17(11-7-6-8-13(24)18(11)27)23(30(29-19)22(2,3)4)12-9-15(26)14(25)10-16(12)28-21(23)32/h6-10,17H,5H2,1-4H3,(H,28,32)/t17-,23+/m1/s1
AuxInfo	1/1/N:18,19,20,21,22,1,2,3,4,5,6,7,11,12,9,8,16,10,13,15,14,23,17,32,33,30,31,25,24,26,28,27,29/E:(2,3,4)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5s7;s4;d6;d3s10;s5d9;;;s13;s6s13;s7s14s16;;;;;s18;s19s20s21;d13;s8s14;s17s23s24;d14;d15;s15s22;s9;s10;s11;s12;s1;s2;s3;s4;s5;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;/rC:-.8675,.4975,0;;-.8675,1.5027,0;1.3066,-1.2383,0;1.7196,-3.1951,0;.8675,.4975,0;2.2572,-1.5486,0;2.4637,-2.5271,0;.5625,-1.9063,0;.8675,1.5027,0;0,2.0104,0;.769,-2.8848,0;2.7898,.5333,0;3.8661,-1.7201,0;2.2911,1.4,0;2.3818,-.3797,0;3.1239,-1.0499,0;4.7923,2.2624,0;6.5013,-1.6733,0;5.1803,-2.1782,0;5.9964,-.3523,0;3.7923,2.2639,0;5.5884,-1.2653,0;3.7842,.4273,0;3.4581,-2.6331,0;3.9907,-.5512,0;4.8446,-1.5136,0;1.2911,1.4015,0;2.7923,2.2653,0;-.3881,-1.5959,0;1.735,2.0001,0;0,3.0104,0;.0249,-3.5528,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2033,-.749,0;1.8228,-3.6844,0;2.0873,-.7838,0;4.7931,2.7624,0;4.7916,1.7624,0;5.2923,2.2617,0;6.7054,-1.2169,0;6.2973,-2.1298,0;6.9578,-1.8774,0;5.6368,-2.3823,0;4.7238,-1.9742,0;4.9763,-2.6347,0;5.54,-.1483,0;6.4529,-.5563,0;6.2005,.1042,0;3.7916,1.7639,0;3.7931,2.7639,0;3.7074,-3.0664,0;
Duplicates	CHEMBL5187705_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187705_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187705_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187705_s0.sdf