CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199287_s0 (2542245)

Formula C₂₃H₂₃Cl₂FN₄O₃

MW 493.37

InChIKey TWCJJQCMPYZNPL-VEORKLDJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.64

logP 3.5447

PSA 94.03

MR 135.255

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.2969

PM7_Total_Energy_ev -5764.70777

PM7_Electronic_Energy_ev -53566.4144

PM7_Dipole_Debye 4.23848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.866

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 424.88

PM7_COSMO_Volue_cubic_ang 550.28

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 8.866

PM7_Energy_Gap_ev 8.042

PM7_Global_Hardness_ev 4.021

PM7_Global_Softness_ev 0.2486943546381497

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -1.00525

PM7_Electrophilicity_ev 2.9189287490673963

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

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

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

InChI 1/C23H23Cl2FN4O3/c1-22(2,3)30-23(14-8-7-12(24)11-16(14)28-21(23)33)17(13-5-4-6-15(25)18(13)26)19(29-30)20(32)27-9-10-31/h4-8,11,17,31H,9-10H2,1-3H3,(H,27,32)(H,28,33)/f/h27-28H

InChI_3D 1S/C23H23Cl2FN4O3/c1-22(2,3)30-23(14-8-7-12(24)11-16(14)28-21(23)33)17(13-5-4-6-15(25)18(13)26)19(29-30)20(32)27-9-10-31/h4-8,11,17,31H,9-10H2,1-3H3,(H,27,32)(H,28,33)/t17-,23+/m1/s1

AuxInfo 1/1/N:18,19,20,1,2,4,5,3,21,22,6,11,8,7,12,9,16,10,13,15,14,23,17,32,33,31,27,25,24,26,30,29,28/E:(1,2,3)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s3;s2;s6d7;d8;s5d6;d4s10;;;s13;s8s13;s7s14s16;;;;;s21;s18s19s20;d13;s9s14;s17s23s24;s15s21;d14;d15;s22;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s27;s30;/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;2.3818,-.3797,0;3.1239,-1.0499,0;6.5013,-1.6733,0;5.1803,-2.1782,0;5.9964,-.3523,0;2.2936,3.1321,0;1.7949,3.9988,0;5.5884,-1.2653,0;3.7842,.4273,0;3.4581,-2.6331,0;3.9907,-.5512,0;2.7923,2.2653,0;4.8446,-1.5136,0;1.2911,1.4015,0;1.2961,4.8656,0;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;2.0873,-.7838,0;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;1.8602,2.8827,0;2.727,3.3814,0;2.2282,4.2482,0;1.3615,3.7494,0;3.7074,-3.0664,0;3.2923,2.2646,0;1.5467,5.2982,0;

Duplicates CHEMBL5199287_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199287_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199287_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199287_s0.sdf

Formula	C₂₃H₂₃Cl₂FN₄O₃
MW	493.37
InChIKey	TWCJJQCMPYZNPL-VEORKLDJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.64
logP	3.5447
PSA	94.03
MR	135.255
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.2969
PM7_Total_Energy_ev	-5764.70777
PM7_Electronic_Energy_ev	-53566.4144
PM7_Dipole_Debye	4.23848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.866
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	424.88
PM7_COSMO_Volue_cubic_ang	550.28
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	8.866
PM7_Energy_Gap_ev	8.042
PM7_Global_Hardness_ev	4.021
PM7_Global_Softness_ev	0.2486943546381497
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-1.00525
PM7_Electrophilicity_ev	2.9189287490673963
OPENEYE_Name	(1~{S},4~{S},5~{R})-1-~{tert}-butyl-6'-chloro-4-(3-chloro-2-fluoro-phenyl)-~{N}-(2-hydroxyethyl)-2'-oxo-spiro[4~{H}-pyrazole-5,3'-indoline]-3-carboxamide
SMILES	c1cc(c(c(c1)Cl)F)C2C(=NN(C23c4ccc(cc4NC3=O)Cl)C(C)(C)C)C(=O)NCCO
Canonical_SMILES	OCCNC(=O)C1=NN([C@@]2([C@@H]1c1cccc(c1F)Cl)C(=O)Nc1c2ccc(c1)Cl)C(C)(C)C
InChI	1/C23H23Cl2FN4O3/c1-22(2,3)30-23(14-8-7-12(24)11-16(14)28-21(23)33)17(13-5-4-6-15(25)18(13)26)19(29-30)20(32)27-9-10-31/h4-8,11,17,31H,9-10H2,1-3H3,(H,27,32)(H,28,33)/f/h27-28H
InChI_3D	1S/C23H23Cl2FN4O3/c1-22(2,3)30-23(14-8-7-12(24)11-16(14)28-21(23)33)17(13-5-4-6-15(25)18(13)26)19(29-30)20(32)27-9-10-31/h4-8,11,17,31H,9-10H2,1-3H3,(H,27,32)(H,28,33)/t17-,23+/m1/s1
AuxInfo	1/1/N:18,19,20,1,2,4,5,3,21,22,6,11,8,7,12,9,16,10,13,15,14,23,17,32,33,31,27,25,24,26,30,29,28/E:(1,2,3)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOFClClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;s3;s2;s6d7;d8;s5d6;d4s10;;;s13;s8s13;s7s14s16;;;;;s21;s18s19s20;d13;s9s14;s17s23s24;s15s21;d14;d15;s22;s10;s11;s12;s1;s2;s3;s4;s5;s6;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s25;s27;s30;/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;2.3818,-.3797,0;3.1239,-1.0499,0;6.5013,-1.6733,0;5.1803,-2.1782,0;5.9964,-.3523,0;2.2936,3.1321,0;1.7949,3.9988,0;5.5884,-1.2653,0;3.7842,.4273,0;3.4581,-2.6331,0;3.9907,-.5512,0;2.7923,2.2653,0;4.8446,-1.5136,0;1.2911,1.4015,0;1.2961,4.8656,0;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;2.0873,-.7838,0;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;1.8602,2.8827,0;2.727,3.3814,0;2.2282,4.2482,0;1.3615,3.7494,0;3.7074,-3.0664,0;3.2923,2.2646,0;1.5467,5.2982,0;
Duplicates	CHEMBL5199287_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199287_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199287_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199287_s0.sdf