CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189556_s0_t1 (2531646)

Formula C₂₁H₁₈ClF₂N₅O₅

MW 493.86

InChIKey ACUULAIGMYLGLE-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.12

logP 2.686

PSA 117.34

MR 116.1

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.45559

PM7_Total_Energy_ev -6425.52178

PM7_Electronic_Energy_ev -53435.12181

PM7_Dipole_Debye 3.91199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -1.583

PM7_COSMO_Area_square_ang 431.39

PM7_COSMO_Volue_cubic_ang 515.26

PM7_Electron_Affinity_ev 1.583

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 7.581

PM7_Global_Hardness_ev 3.7905

PM7_Global_Softness_ev 0.2638174383326738

PM7_Chemical_Potential_ev -5.3735

PM7_Electronigativity_ev 5.3735

PM7_Back_Donation_Energy_ev -0.947625

PM7_Electrophilicity_ev 3.8087986083630128

OPENEYE_Name ~{N}-(2-chloro-6-fluoro-phenyl)-6-(4-ethyl-3-formyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(3~{R})-tetrahydrofuran-3-yl]oxy-pyridine-3-carboxamide

SMILES c1cc(c(c(c1)Cl)NC(=O)c2cc(c(nc2OC3CCOC3)n4c(=O)n(c(n4)C=O)CC)F)F

Canonical_SMILES CCn1c(C=O)nn(c1=O)c1nc(O[C@@H]2CCOC2)c(cc1F)C(=O)Nc1c(F)cccc1Cl

InChI 1/C21H18ClF2N5O5/c1-2-28-16(9-30)27-29(21(28)32)18-15(24)8-12(20(26-18)34-11-6-7-33-10-11)19(31)25-17-13(22)4-3-5-14(17)23/h3-5,8-9,11H,2,6-7,10H2,1H3,(H,25,31)/f/h25H

InChI_3D 1S/C21H18ClF2N5O5/c1-2-28-16(9-30)27-29(21(28)32)18-15(24)8-12(20(26-18)34-11-6-7-33-10-11)19(31)25-17-13(22)4-3-5-14(17)23/h3-5,8-9,11H,2,6-7,10H2,1H3,(H,25,31)/t11-/m1/s1

AuxInfo 1/1/N:19,21,1,3,2,15,16,4,20,17,18,5,9,7,8,12,6,10,14,11,13,34,32,33,26,22,23,25,24,30,28,27,29,31/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;s4;d3s6;d8;s5;;;s5;;s15;;s15s17;;s12;s19;s10d11;d12;s10s13s23;s12s13s21;s6s14;d13;d14;s16s17;d20;s11s18;s7;s8;s9;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s21;s21;s26;/rC:-4.3272,-2.5178,0;-3.4575,-3.0115,0;-4.3316,-1.5126,0;;-.8675,.4975,0;-2.5966,-1.505,0;-2.5922,-2.5102,0;.8675,.4975,0;-3.4664,-1.0011,0;.8675,1.5027,0;-.8675,1.5027,0;2.826,3.2002,0;2.6485,1.5923,0;-1.7328,-.0038,0;-1.5333,4.73,0;-2.4012,5.2266,0;-2.7358,3.6417,0;-1.7402,3.7501,0;5.3106,2.1101,0;3.2379,4.1114,0;4.3167,2.2203,0;0,2.0104,0;1.8449,2.9987,0;1.735,2.0001,0;3.3228,2.3306,0;-1.7313,-1.0038,0;2.8524,.6133,0;-2.5995,.495,0;-3.146,4.5587,0;4.233,4.2103,0;-1.735,2.0001,0;-1.7247,-3.0076,0;1.7328,-.0038,0;-3.4708,-.0011,0;-4.7587,-2.7704,0;-3.4553,-3.5115,0;-4.7665,-1.2658,0;0,-.5,0;-1.0574,4.5766,0;-1.3313,5.1874,0;-2.1081,5.6316,0;-2.7727,5.5612,0;-3.211,3.4861,0;-2.6304,3.153,0;-1.2428,3.6989,0;5.3658,2.607,0;5.2555,1.6131,0;5.8076,2.0549,0;2.9463,4.5176,0;4.2616,1.7234,0;4.3719,2.7173,0;-1.298,-1.2531,0;

Duplicates CHEMBL5189556_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189556_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189556_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189556_s0_t1.sdf

Formula	C₂₁H₁₈ClF₂N₅O₅
MW	493.86
InChIKey	ACUULAIGMYLGLE-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.12
logP	2.686
PSA	117.34
MR	116.1
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.45559
PM7_Total_Energy_ev	-6425.52178
PM7_Electronic_Energy_ev	-53435.12181
PM7_Dipole_Debye	3.91199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-1.583
PM7_COSMO_Area_square_ang	431.39
PM7_COSMO_Volue_cubic_ang	515.26
PM7_Electron_Affinity_ev	1.583
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	7.581
PM7_Global_Hardness_ev	3.7905
PM7_Global_Softness_ev	0.2638174383326738
PM7_Chemical_Potential_ev	-5.3735
PM7_Electronigativity_ev	5.3735
PM7_Back_Donation_Energy_ev	-0.947625
PM7_Electrophilicity_ev	3.8087986083630128
OPENEYE_Name	~{N}-(2-chloro-6-fluoro-phenyl)-6-(4-ethyl-3-formyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-[(3~{R})-tetrahydrofuran-3-yl]oxy-pyridine-3-carboxamide
SMILES	c1cc(c(c(c1)Cl)NC(=O)c2cc(c(nc2OC3CCOC3)n4c(=O)n(c(n4)C=O)CC)F)F
Canonical_SMILES	CCn1c(C=O)nn(c1=O)c1nc(O[C@@H]2CCOC2)c(cc1F)C(=O)Nc1c(F)cccc1Cl
InChI	1/C21H18ClF2N5O5/c1-2-28-16(9-30)27-29(21(28)32)18-15(24)8-12(20(26-18)34-11-6-7-33-10-11)19(31)25-17-13(22)4-3-5-14(17)23/h3-5,8-9,11H,2,6-7,10H2,1H3,(H,25,31)/f/h25H
InChI_3D	1S/C21H18ClF2N5O5/c1-2-28-16(9-30)27-29(21(28)32)18-15(24)8-12(20(26-18)34-11-6-7-33-10-11)19(31)25-17-13(22)4-3-5-14(17)23/h3-5,8-9,11H,2,6-7,10H2,1H3,(H,25,31)/t11-/m1/s1
AuxInfo	1/1/N:19,21,1,3,2,15,16,4,20,17,18,5,9,7,8,12,6,10,14,11,13,34,32,33,26,22,23,25,24,30,28,27,29,31/F:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;s4;d3s6;d8;s5;;;s5;;s15;;s15s17;;s12;s19;s10d11;d12;s10s13s23;s12s13s21;s6s14;d13;d14;s16s17;d20;s11s18;s7;s8;s9;s1;s2;s3;s4;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s21;s21;s26;/rC:-4.3272,-2.5178,0;-3.4575,-3.0115,0;-4.3316,-1.5126,0;;-.8675,.4975,0;-2.5966,-1.505,0;-2.5922,-2.5102,0;.8675,.4975,0;-3.4664,-1.0011,0;.8675,1.5027,0;-.8675,1.5027,0;2.826,3.2002,0;2.6485,1.5923,0;-1.7328,-.0038,0;-1.5333,4.73,0;-2.4012,5.2266,0;-2.7358,3.6417,0;-1.7402,3.7501,0;5.3106,2.1101,0;3.2379,4.1114,0;4.3167,2.2203,0;0,2.0104,0;1.8449,2.9987,0;1.735,2.0001,0;3.3228,2.3306,0;-1.7313,-1.0038,0;2.8524,.6133,0;-2.5995,.495,0;-3.146,4.5587,0;4.233,4.2103,0;-1.735,2.0001,0;-1.7247,-3.0076,0;1.7328,-.0038,0;-3.4708,-.0011,0;-4.7587,-2.7704,0;-3.4553,-3.5115,0;-4.7665,-1.2658,0;0,-.5,0;-1.0574,4.5766,0;-1.3313,5.1874,0;-2.1081,5.6316,0;-2.7727,5.5612,0;-3.211,3.4861,0;-2.6304,3.153,0;-1.2428,3.6989,0;5.3658,2.607,0;5.2555,1.6131,0;5.8076,2.0549,0;2.9463,4.5176,0;4.2616,1.7234,0;4.3719,2.7173,0;-1.298,-1.2531,0;
Duplicates	CHEMBL5189556_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189556_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189556_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189556_s0_t1.sdf