CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186363_s0 (2528217)

Formula C₂₃H₂₂ClF₂N₃O₃

MW 461.9

InChIKey PDEAFCTYKTXYSO-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

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 6.01

logP 4.0941

PSA 71

MR 127.325

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.9578

PM7_Total_Energy_ev -5763.51329

PM7_Electronic_Energy_ev -50979.18419

PM7_Dipole_Debye 3.62716

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.022

PM7_LUMO_Energy_ev -1.18

PM7_COSMO_Area_square_ang 410.4

PM7_COSMO_Volue_cubic_ang 518.08

PM7_Electron_Affinity_ev 1.18

PM7_Ionization_Energy_ev 9.022

PM7_Energy_Gap_ev 7.842

PM7_Global_Hardness_ev 3.921

PM7_Global_Softness_ev 0.2550369803621525

PM7_Chemical_Potential_ev -5.101

PM7_Electronigativity_ev 5.101

PM7_Back_Donation_Energy_ev -0.98025

PM7_Electrophilicity_ev 3.3180567457281307

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

SMILES c1cc(cc(c1)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(c1)F)C(=O)Nc1c2cc(F)c(c1)Cl)C(C)(C)C

InChI 1/C23H22ClF2N3O3/c1-5-32-20(30)19-18(12-7-6-8-13(25)9-12)23(29(28-19)22(2,3)4)14-10-16(26)15(24)11-17(14)27-21(23)31/h6-11,18H,5H2,1-4H3,(H,27,31)/f/h27H

InChI_3D 1S/C23H22ClF2N3O3/c1-5-32-20(30)19-18(12-7-6-8-13(25)9-12)23(29(28-19)22(2,3)4)14-10-16(26)15(24)11-17(14)27-21(23)31/h6-11,18H,5H2,1-4H3,(H,27,31)/t18-,23+/m1/s1

AuxInfo 1/1/N:18,19,20,21,22,1,2,3,4,5,6,7,10,8,12,11,9,16,13,15,14,23,17,32,30,31,25,24,26,28,27,29/E:(2,3,4)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5;d6s8;d3s4;s5;s6d11;;;s13;s7s13;s8s14s16;;;;;s18;s19s20s21;d13;s9s14;s17s23s24;d14;d15;s15s22;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.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;0,2.0104,0;.5625,-1.9063,0;.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;0,3.0104,0;-.3881,-1.5959,0;.0249,-3.5528,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;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 CHEMBL5186363_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186363_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186363_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186363_s0.sdf

Formula	C₂₃H₂₂ClF₂N₃O₃
MW	461.9
InChIKey	PDEAFCTYKTXYSO-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
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	6.01
logP	4.0941
PSA	71
MR	127.325
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.9578
PM7_Total_Energy_ev	-5763.51329
PM7_Electronic_Energy_ev	-50979.18419
PM7_Dipole_Debye	3.62716
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.022
PM7_LUMO_Energy_ev	-1.18
PM7_COSMO_Area_square_ang	410.4
PM7_COSMO_Volue_cubic_ang	518.08
PM7_Electron_Affinity_ev	1.18
PM7_Ionization_Energy_ev	9.022
PM7_Energy_Gap_ev	7.842
PM7_Global_Hardness_ev	3.921
PM7_Global_Softness_ev	0.2550369803621525
PM7_Chemical_Potential_ev	-5.101
PM7_Electronigativity_ev	5.101
PM7_Back_Donation_Energy_ev	-0.98025
PM7_Electrophilicity_ev	3.3180567457281307
OPENEYE_Name	ethyl (1~{R},4~{S},5~{R})-1-~{tert}-butyl-6'-chloro-5'-fluoro-4-(3-fluorophenyl)-2'-oxo-spiro[4~{H}-pyrazole-5,3'-indoline]-3-carboxylate
SMILES	c1cc(cc(c1)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(c1)F)C(=O)Nc1c2cc(F)c(c1)Cl)C(C)(C)C
InChI	1/C23H22ClF2N3O3/c1-5-32-20(30)19-18(12-7-6-8-13(25)9-12)23(29(28-19)22(2,3)4)14-10-16(26)15(24)11-17(14)27-21(23)31/h6-11,18H,5H2,1-4H3,(H,27,31)/f/h27H
InChI_3D	1S/C23H22ClF2N3O3/c1-5-32-20(30)19-18(12-7-6-8-13(25)9-12)23(29(28-19)22(2,3)4)14-10-16(26)15(24)11-17(14)27-21(23)31/h6-11,18H,5H2,1-4H3,(H,27,31)/t18-,23+/m1/s1
AuxInfo	1/1/N:18,19,20,21,22,1,2,3,4,5,6,7,10,8,12,11,9,16,13,15,14,23,17,32,30,31,25,24,26,28,27,29/E:(2,3,4)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d5;d6s8;d3s4;s5;s6d11;;;s13;s7s13;s8s14s16;;;;;s18;s19s20s21;d13;s9s14;s17s23s24;d14;d15;s15s22;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s25;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.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;0,2.0104,0;.5625,-1.9063,0;.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;0,3.0104,0;-.3881,-1.5959,0;.0249,-3.5528,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;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	CHEMBL5186363_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186363_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186363_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186363_s0.sdf