CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102122_t0 (2289)

Formula C₂₂H₁₉ClF₂N₈O₃

MW 516.9

InChIKey NGCCYCZTUNKBJM-LKHHGCNMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.89

logP 2.4865

PSA 130.2

MR 130.503

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.72867

PM7_Total_Energy_ev -6528.91504

PM7_Electronic_Energy_ev -61525.09941

PM7_Dipole_Debye 3.05951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.587

PM7_LUMO_Energy_ev -1.176

PM7_COSMO_Area_square_ang 400.67

PM7_COSMO_Volue_cubic_ang 569.08

PM7_Electron_Affinity_ev 1.176

PM7_Ionization_Energy_ev 8.587

PM7_Energy_Gap_ev 7.411

PM7_Global_Hardness_ev 3.7055

PM7_Global_Softness_ev 0.26986911347996223

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -0.926375

PM7_Electrophilicity_ev 3.215361253542032

OPENEYE_Name ~{N}-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxo-pyrazin-1-yl]acetamide

SMILES c1cc[n+](c(c1)C(CNc2c(=O)n(ccn2)CC(=O)NCc3cc(ccc3n4cncn4)Cl)(F)F)[O-]

Canonical_SMILES O=C(Cn1ccnc(c1=O)NCC(C1CCCCN1O)(F)F)NCc1cc(Cl)ccc1n1cncn1

InChI 1/C22H19ClF2N8O3/c23-16-4-5-17(32-14-26-13-30-32)15(9-16)10-28-19(34)11-31-8-6-27-20(21(31)35)29-12-22(24,25)18-3-1-2-7-33(18)36/h1-9,13-14H,10-12H2,(H,27,29)(H,28,34)/f/h28-29H

InChI_3D 1S/C22H25ClF2N8O3/c23-16-4-5-17(32-14-26-13-30-32)15(9-16)10-28-19(34)11-31-8-6-27-20(21(31)35)29-12-22(24,25)18-3-1-2-7-33(18)36/h4-6,8-9,13-14,18,36H,1-3,7,10-12H2,(H,27,29)(H,28,34)

AuxInfo 1/1/N:1,2,5,4,3,14,7,15,6,19,20,21,8,9,10,12,11,13,18,16,17,22,36,34,35,23,25,30,29,24,28,26,27,33,32,31/E:(24,25)/F:m/E:m/CRV:33.5/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNO-OOFFClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;;;s6;s3d10;s4d6;d5;;d14;;s16;;s10;s18;;s13s21;s8d9;d8;s14d16;s9s11s24;d7s13;s15s17s20;s16s21;s18s19;s27;d17;d18;s22;s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s19;s19;s20;s20;s21;s21;s29;s30;/rC:;-.8675,.4975,0;6.9259,-5.0255,0;6.0553,-5.528,0;.8675,.4975,0;5.1879,-4.0253,0;-.8675,1.5027,0;8.8767,-2.3224,0;8.7038,-3.9308,0;6.0585,-3.5228,0;6.9231,-4.0255,0;5.1819,-5.0305,0;.8675,1.5027,0;6.0693,2.4898,0;6.0678,1.4847,0;4.3345,2.4925,0;4.333,1.4874,0;5.1964,-1.0215,0;6.0601,-2.5228,0;5.198,-.0215,0;2.6025,2.4976,0;1.735,2.0001,0;9.376,-3.1906,0;7.8962,-2.5267,0;5.2027,2.9887,0;7.7892,-3.5256,0;0,2.0104,0;5.1996,.9785,0;3.47,2.995,0;6.0617,-1.5228,0;0,3.0104,0;3.4647,.9912,0;4.3296,-1.5201,0;1.2376,2.8676,0;2.2324,1.1326,0;4.3158,-5.5304,0;0,-.5,0;-1.3001,.2469,0;7.3592,-5.2749,0;6.0567,-6.028,0;1.3001,.2469,0;4.7557,-3.774,0;-1.3012,1.7514,0;9.0814,-1.8662,0;8.8071,-4.42,0;6.5024,2.7397,0;6.5011,1.2352,0;5.5601,-2.5221,0;6.5601,-2.5236,0;4.698,-.0207,0;5.698,-.0223,0;2.3538,2.9313,0;2.8512,2.0638,0;3.4715,3.495,0;6.4951,-1.2735,0;

Duplicates CHEMBL102122_t0;CHEMBL102122_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102122_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102122_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102122_t0.sdf

Formula	C₂₂H₁₉ClF₂N₈O₃
MW	516.9
InChIKey	NGCCYCZTUNKBJM-LKHHGCNMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.89
logP	2.4865
PSA	130.2
MR	130.503
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.72867
PM7_Total_Energy_ev	-6528.91504
PM7_Electronic_Energy_ev	-61525.09941
PM7_Dipole_Debye	3.05951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.587
PM7_LUMO_Energy_ev	-1.176
PM7_COSMO_Area_square_ang	400.67
PM7_COSMO_Volue_cubic_ang	569.08
PM7_Electron_Affinity_ev	1.176
PM7_Ionization_Energy_ev	8.587
PM7_Energy_Gap_ev	7.411
PM7_Global_Hardness_ev	3.7055
PM7_Global_Softness_ev	0.26986911347996223
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-0.926375
PM7_Electrophilicity_ev	3.215361253542032
OPENEYE_Name	~{N}-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxo-pyrazin-1-yl]acetamide
SMILES	c1cc[n+](c(c1)C(CNc2c(=O)n(ccn2)CC(=O)NCc3cc(ccc3n4cncn4)Cl)(F)F)[O-]
Canonical_SMILES	O=C(Cn1ccnc(c1=O)NCC(C1CCCCN1O)(F)F)NCc1cc(Cl)ccc1n1cncn1
InChI	1/C22H19ClF2N8O3/c23-16-4-5-17(32-14-26-13-30-32)15(9-16)10-28-19(34)11-31-8-6-27-20(21(31)35)29-12-22(24,25)18-3-1-2-7-33(18)36/h1-9,13-14H,10-12H2,(H,27,29)(H,28,34)/f/h28-29H
InChI_3D	1S/C22H25ClF2N8O3/c23-16-4-5-17(32-14-26-13-30-32)15(9-16)10-28-19(34)11-31-8-6-27-20(21(31)35)29-12-22(24,25)18-3-1-2-7-33(18)36/h4-6,8-9,13-14,18,36H,1-3,7,10-12H2,(H,27,29)(H,28,34)
AuxInfo	1/1/N:1,2,5,4,3,14,7,15,6,19,20,21,8,9,10,12,11,13,18,16,17,22,36,34,35,23,25,30,29,24,28,26,27,33,32,31/E:(24,25)/F:m/E:m/CRV:33.5/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNO-OOFFClHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;;;s6;s3d10;s4d6;d5;;d14;;s16;;s10;s18;;s13s21;s8d9;d8;s14d16;s9s11s24;d7s13;s15s17s20;s16s21;s18s19;s27;d17;d18;s22;s22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s15;s19;s19;s20;s20;s21;s21;s29;s30;/rC:;-.8675,.4975,0;6.9259,-5.0255,0;6.0553,-5.528,0;.8675,.4975,0;5.1879,-4.0253,0;-.8675,1.5027,0;8.8767,-2.3224,0;8.7038,-3.9308,0;6.0585,-3.5228,0;6.9231,-4.0255,0;5.1819,-5.0305,0;.8675,1.5027,0;6.0693,2.4898,0;6.0678,1.4847,0;4.3345,2.4925,0;4.333,1.4874,0;5.1964,-1.0215,0;6.0601,-2.5228,0;5.198,-.0215,0;2.6025,2.4976,0;1.735,2.0001,0;9.376,-3.1906,0;7.8962,-2.5267,0;5.2027,2.9887,0;7.7892,-3.5256,0;0,2.0104,0;5.1996,.9785,0;3.47,2.995,0;6.0617,-1.5228,0;0,3.0104,0;3.4647,.9912,0;4.3296,-1.5201,0;1.2376,2.8676,0;2.2324,1.1326,0;4.3158,-5.5304,0;0,-.5,0;-1.3001,.2469,0;7.3592,-5.2749,0;6.0567,-6.028,0;1.3001,.2469,0;4.7557,-3.774,0;-1.3012,1.7514,0;9.0814,-1.8662,0;8.8071,-4.42,0;6.5024,2.7397,0;6.5011,1.2352,0;5.5601,-2.5221,0;6.5601,-2.5236,0;4.698,-.0207,0;5.698,-.0223,0;2.3538,2.9313,0;2.8512,2.0638,0;3.4715,3.495,0;6.4951,-1.2735,0;
Duplicates	CHEMBL102122_t0;CHEMBL102122_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102122_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102122_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102122_t0.sdf