CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102500_t0 (2648)

Formula C₂₁H₁₈ClF₂N₉O₃

MW 517.88

InChIKey DHOBJWJXJBHSOA-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.03

logP 1.8815

PSA 143.09

MR 128.298

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.39217

PM7_Total_Energy_ev -6577.97024

PM7_Electronic_Energy_ev -61806.83978

PM7_Dipole_Debye 6.24987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.723

PM7_LUMO_Energy_ev -1.241

PM7_COSMO_Area_square_ang 394.23

PM7_COSMO_Volue_cubic_ang 562.63

PM7_Electron_Affinity_ev 1.241

PM7_Ionization_Energy_ev 8.723

PM7_Energy_Gap_ev 7.482

PM7_Global_Hardness_ev 3.741

PM7_Global_Softness_ev 0.2673082063619353

PM7_Chemical_Potential_ev -4.982

PM7_Electronigativity_ev 4.982

PM7_Back_Donation_Energy_ev -0.93525

PM7_Electrophilicity_ev 3.317338144881048

OPENEYE_Name 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxo-pyrazin-1-yl]-~{N}-[[2-(tetrazol-1-yl)phenyl]methyl]acetamide

SMILES c1ccc(c(c1)CNC(=O)Cn2c(cnc(c2=O)NCC(c3cccc[n+]3[O-])(F)F)Cl)n4cnnn4

Canonical_SMILES O=C(Cn1c(Cl)cnc(c1=O)NCC(C1CCCCN1O)(F)F)NCc1ccccc1n1cnnn1

InChI 1/C21H18ClF2N9O3/c22-17-10-26-19(27-12-21(23,24)16-7-3-4-8-33(16)36)20(35)31(17)11-18(34)25-9-14-5-1-2-6-15(14)32-13-28-29-30-32/h1-8,10,13H,9,11-12H2,(H,25,34)(H,26,27)/f/h25,27H

InChI_3D 1S/C21H24ClF2N9O3/c22-17-10-26-19(27-12-21(23,24)16-7-3-4-8-33(16)36)20(35)31(17)11-18(34)25-9-14-5-1-2-6-15(14)32-13-28-29-30-32/h1-2,5-6,10,13,16,36H,3-4,7-9,11-12H2,(H,25,34)(H,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,18,13,19,20,9,10,11,12,14,17,15,16,21,36,34,35,30,25,29,22,23,24,28,26,27,33,32,31/E:(23,24)/F:m/E:m/CRV:33.5/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNO-OOFFClHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;;d13;;s15;;s10;s17;;s12s20;d9;s22;d23;s13d15;s9s11s24;d8s12;s14s16s19;s15s20;s17s18;s27;d16;d17;s21;s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s18;s18;s19;s19;s20;s20;s29;s30;/rC:5.1841,-5.0215,0;6.0464,-5.528,0;;-.8675,.4975,0;5.1857,-4.0215,0;6.9192,-5.0293,0;.8675,.4975,0;-.8675,1.5027,0;7.909,-2.5339,0;6.0585,-3.5228,0;6.9297,-4.0242,0;.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;8.8873,-2.3263,0;9.3854,-3.1951,0;8.7147,-3.9391,0;5.2027,2.9887,0;7.798,-3.5281,0;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;6.9344,.9858,0;4.75,-5.2696,0;6.0435,-6.0279,0;0,-.5,0;-1.3001,.2469,0;4.7535,-3.7702,0;7.3504,-5.2825,0;1.3001,.2469,0;-1.3012,1.7514,0;7.5386,-2.198,0;6.5024,2.7397,0;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 CHEMBL102500_t0;CHEMBL102500_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102500_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102500_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102500_t0.sdf

Formula	C₂₁H₁₈ClF₂N₉O₃
MW	517.88
InChIKey	DHOBJWJXJBHSOA-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.03
logP	1.8815
PSA	143.09
MR	128.298
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.39217
PM7_Total_Energy_ev	-6577.97024
PM7_Electronic_Energy_ev	-61806.83978
PM7_Dipole_Debye	6.24987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.723
PM7_LUMO_Energy_ev	-1.241
PM7_COSMO_Area_square_ang	394.23
PM7_COSMO_Volue_cubic_ang	562.63
PM7_Electron_Affinity_ev	1.241
PM7_Ionization_Energy_ev	8.723
PM7_Energy_Gap_ev	7.482
PM7_Global_Hardness_ev	3.741
PM7_Global_Softness_ev	0.2673082063619353
PM7_Chemical_Potential_ev	-4.982
PM7_Electronigativity_ev	4.982
PM7_Back_Donation_Energy_ev	-0.93525
PM7_Electrophilicity_ev	3.317338144881048
OPENEYE_Name	2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxo-pyrazin-1-yl]-~{N}-[[2-(tetrazol-1-yl)phenyl]methyl]acetamide
SMILES	c1ccc(c(c1)CNC(=O)Cn2c(cnc(c2=O)NCC(c3cccc[n+]3[O-])(F)F)Cl)n4cnnn4
Canonical_SMILES	O=C(Cn1c(Cl)cnc(c1=O)NCC(C1CCCCN1O)(F)F)NCc1ccccc1n1cnnn1
InChI	1/C21H18ClF2N9O3/c22-17-10-26-19(27-12-21(23,24)16-7-3-4-8-33(16)36)20(35)31(17)11-18(34)25-9-14-5-1-2-6-15(14)32-13-28-29-30-32/h1-8,10,13H,9,11-12H2,(H,25,34)(H,26,27)/f/h25,27H
InChI_3D	1S/C21H24ClF2N9O3/c22-17-10-26-19(27-12-21(23,24)16-7-3-4-8-33(16)36)20(35)31(17)11-18(34)25-9-14-5-1-2-6-15(14)32-13-28-29-30-32/h1-2,5-6,10,13,16,36H,3-4,7-9,11-12H2,(H,25,34)(H,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,18,13,19,20,9,10,11,12,14,17,15,16,21,36,34,35,30,25,29,22,23,24,28,26,27,33,32,31/E:(23,24)/F:m/E:m/CRV:33.5/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNO-OOFFClHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;;d5;d6s10;d7;;d13;;s15;;s10;s17;;s12s20;d9;s22;d23;s13d15;s9s11s24;d8s12;s14s16s19;s15s20;s17s18;s27;d16;d17;s21;s21;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s18;s18;s19;s19;s20;s20;s29;s30;/rC:5.1841,-5.0215,0;6.0464,-5.528,0;;-.8675,.4975,0;5.1857,-4.0215,0;6.9192,-5.0293,0;.8675,.4975,0;-.8675,1.5027,0;7.909,-2.5339,0;6.0585,-3.5228,0;6.9297,-4.0242,0;.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;8.8873,-2.3263,0;9.3854,-3.1951,0;8.7147,-3.9391,0;5.2027,2.9887,0;7.798,-3.5281,0;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;6.9344,.9858,0;4.75,-5.2696,0;6.0435,-6.0279,0;0,-.5,0;-1.3001,.2469,0;4.7535,-3.7702,0;7.3504,-5.2825,0;1.3001,.2469,0;-1.3012,1.7514,0;7.5386,-2.198,0;6.5024,2.7397,0;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	CHEMBL102500_t0;CHEMBL102500_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102500_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102500_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102500_t0.sdf