CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186444_s0 (2528296)

Formula C₂₅H₂₄Cl₂FN₃O₃

MW 504.39

InChIKey MQTQJFOZONMLPL-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 62

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 2

XLogP3 0

XLogP 7.21

logP 5.1426

PSA 71

MR 139.839

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.71226

PM7_Total_Energy_ev -5837.67461

PM7_Electronic_Energy_ev -55380.49368

PM7_Dipole_Debye 0.92691

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 442.45

PM7_COSMO_Volue_cubic_ang 548.68

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 8.287

PM7_Global_Hardness_ev 4.1435

PM7_Global_Softness_ev 0.24134186074574634

PM7_Chemical_Potential_ev -4.9615

PM7_Electronigativity_ev 4.9615

PM7_Back_Donation_Energy_ev -1.035875

PM7_Electrophilicity_ev 2.970493815614818

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

SMILES c1cc(c(c(c1)Cl)F)C2C(=NN(C23c4ccc(cc4NC3=O)Cl)C5CCCCC5)C(=O)OCC

Canonical_SMILES CCOC(=O)C1=NN([C@@]2([C@@H]1c1cccc(c1F)Cl)C(=O)Nc1c2ccc(c1)Cl)C1CCCCC1

InChI 1/C25H24Cl2FN3O3/c1-2-34-23(32)22-20(16-9-6-10-18(27)21(16)28)25(31(30-22)15-7-4-3-5-8-15)17-12-11-14(26)13-19(17)29-24(25)33/h6,9-13,15,20H,2-5,7-8H2,1H3,(H,29,33)/f/h29H

InChI_3D 1S/C25H24Cl2FN3O3/c1-2-34-23(32)22-20(16-9-6-10-18(27)21(16)28)25(31(30-22)15-7-4-3-5-8-15)17-12-11-14(26)13-19(17)29-24(25)33/h6,9-13,15,20H,2-5,7-8H2,1H3,(H,29,33)/t20-,25+/m1/s1

AuxInfo 1/1/N:24,25,16,17,18,1,19,20,2,4,5,3,6,11,22,8,7,12,9,21,10,13,15,14,23,33,34,32,27,26,28,30,29,31/E:(4,5)(7,8)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s3;s2;s6d7;d8;s5d6;d4s10;;;s13;;s16;s16;s17;s18;s8s13;s19s20;s7s14s21;;s24;d13;s9s14;s22s23s26;d14;d15;s15s25;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s24;s25;s25;s27;/rC:-.8675,.4975,0;;1.3066,-1.2383,0;-.8675,1.5027,0;.5625,-1.9063,0;1.7196,-3.1951,0;2.2572,-1.5486,0;.8675,.4975,0;2.4637,-2.5271,0;.8675,1.5027,0;.769,-2.8848,0;0,2.0104,0;2.7898,.5333,0;3.8661,-1.7201,0;2.2911,1.4,0;7.5206,-.7101,0;6.8029,-.0137,0;7.282,-1.6813,0;5.8368,-.2913,0;6.3159,-1.9588,0;2.3818,-.3797,0;5.5884,-1.2653,0;3.1239,-1.0499,0;4.7923,2.2624,0;3.7923,2.2639,0;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;1.735,2.0001,0;.0249,-3.5528,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.2033,-.749,0;-1.3012,1.7514,0;.0872,-1.7511,0;1.8228,-3.6844,0;7.9777,-.9128,0;7.8004,-.2957,0;7.2078,.2796,0;6.5839,.4358,0;7.335,-2.1785,0;7.7809,-1.7149,0;5.7852,.206,0;5.3381,-.2547,0;5.9127,-2.2545,0;6.5362,-2.4077,0;2.0873,-.7838,0;5.3098,-1.6805,0;4.7931,2.7624,0;4.7916,1.7624,0;5.2923,2.2617,0;3.7916,1.7639,0;3.7931,2.7639,0;3.7074,-3.0664,0;

Duplicates CHEMBL5186444_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186444_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186444_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186444_s0.sdf

Formula	C₂₅H₂₄Cl₂FN₃O₃
MW	504.39
InChIKey	MQTQJFOZONMLPL-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	62
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	2
XLogP3	0
XLogP	7.21
logP	5.1426
PSA	71
MR	139.839
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.71226
PM7_Total_Energy_ev	-5837.67461
PM7_Electronic_Energy_ev	-55380.49368
PM7_Dipole_Debye	0.92691
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	442.45
PM7_COSMO_Volue_cubic_ang	548.68
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	8.287
PM7_Global_Hardness_ev	4.1435
PM7_Global_Softness_ev	0.24134186074574634
PM7_Chemical_Potential_ev	-4.9615
PM7_Electronigativity_ev	4.9615
PM7_Back_Donation_Energy_ev	-1.035875
PM7_Electrophilicity_ev	2.970493815614818
OPENEYE_Name	ethyl (1~{R},4~{S},5~{R})-6'-chloro-4-(3-chloro-2-fluoro-phenyl)-1-cyclohexyl-2'-oxo-spiro[4~{H}-pyrazole-5,3'-indoline]-3-carboxylate
SMILES	c1cc(c(c(c1)Cl)F)C2C(=NN(C23c4ccc(cc4NC3=O)Cl)C5CCCCC5)C(=O)OCC
Canonical_SMILES	CCOC(=O)C1=NN([C@@]2([C@@H]1c1cccc(c1F)Cl)C(=O)Nc1c2ccc(c1)Cl)C1CCCCC1
InChI	1/C25H24Cl2FN3O3/c1-2-34-23(32)22-20(16-9-6-10-18(27)21(16)28)25(31(30-22)15-7-4-3-5-8-15)17-12-11-14(26)13-19(17)29-24(25)33/h6,9-13,15,20H,2-5,7-8H2,1H3,(H,29,33)/f/h29H
InChI_3D	1S/C25H24Cl2FN3O3/c1-2-34-23(32)22-20(16-9-6-10-18(27)21(16)28)25(31(30-22)15-7-4-3-5-8-15)17-12-11-14(26)13-19(17)29-24(25)33/h6,9-13,15,20H,2-5,7-8H2,1H3,(H,29,33)/t20-,25+/m1/s1
AuxInfo	1/1/N:24,25,16,17,18,1,19,20,2,4,5,3,6,11,22,8,7,12,9,21,10,13,15,14,23,33,34,32,27,26,28,30,29,31/E:(4,5)(7,8)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOFClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s3;s2;s6d7;d8;s5d6;d4s10;;;s13;;s16;s16;s17;s18;s8s13;s19s20;s7s14s21;;s24;d13;s9s14;s22s23s26;d14;d15;s15s25;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s24;s25;s25;s27;/rC:-.8675,.4975,0;;1.3066,-1.2383,0;-.8675,1.5027,0;.5625,-1.9063,0;1.7196,-3.1951,0;2.2572,-1.5486,0;.8675,.4975,0;2.4637,-2.5271,0;.8675,1.5027,0;.769,-2.8848,0;0,2.0104,0;2.7898,.5333,0;3.8661,-1.7201,0;2.2911,1.4,0;7.5206,-.7101,0;6.8029,-.0137,0;7.282,-1.6813,0;5.8368,-.2913,0;6.3159,-1.9588,0;2.3818,-.3797,0;5.5884,-1.2653,0;3.1239,-1.0499,0;4.7923,2.2624,0;3.7923,2.2639,0;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;1.735,2.0001,0;.0249,-3.5528,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.2033,-.749,0;-1.3012,1.7514,0;.0872,-1.7511,0;1.8228,-3.6844,0;7.9777,-.9128,0;7.8004,-.2957,0;7.2078,.2796,0;6.5839,.4358,0;7.335,-2.1785,0;7.7809,-1.7149,0;5.7852,.206,0;5.3381,-.2547,0;5.9127,-2.2545,0;6.5362,-2.4077,0;2.0873,-.7838,0;5.3098,-1.6805,0;4.7931,2.7624,0;4.7916,1.7624,0;5.2923,2.2617,0;3.7916,1.7639,0;3.7931,2.7639,0;3.7074,-3.0664,0;
Duplicates	CHEMBL5186444_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186444_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186444_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186444_s0.sdf