CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103461_t0 (3564)

Formula C₂₁H₁₇Cl₂F₂N₉O₃

MW 552.33

InChIKey QOKFRQVFMZFNBC-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 37

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 2.64

logP 2.5349

PSA 143.09

MR 133.308

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.49327

PM7_Total_Energy_ev -6831.51558

PM7_Electronic_Energy_ev -63648.16112

PM7_Dipole_Debye 7.36955

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev -1.402

PM7_COSMO_Area_square_ang 430.1

PM7_COSMO_Volue_cubic_ang 579.39

PM7_Electron_Affinity_ev 1.402

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 7.267

PM7_Global_Hardness_ev 3.6335

PM7_Global_Softness_ev 0.27521673317737716

PM7_Chemical_Potential_ev -5.0355

PM7_Electronigativity_ev 5.0355

PM7_Back_Donation_Energy_ev -0.908375

PM7_Electrophilicity_ev 3.4892335558001926

OPENEYE_Name 2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxo-pyrazin-1-yl]-~{N}-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide

SMILES c1cc[n+](c(c1)C(CNc2c(=O)n(c(cn2)Cl)CC(=O)NCc3cc(ccc3n4cnnn4)Cl)(F)F)[O-]

Canonical_SMILES O=C(Cn1c(Cl)cnc(c1=O)NCC(C1CCCCN1O)(F)F)NCc1cc(Cl)ccc1n1cnnn1

InChI 1/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)/f/h26,28H

InChI_3D 1S/C21H23Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h4-5,7,9,12,16,37H,1-3,6,8,10-11H2,(H,26,35)(H,27,28)

AuxInfo 1/1/N:1,2,5,4,3,7,6,18,13,19,20,8,9,11,10,12,14,17,15,16,21,36,37,34,35,30,25,29,22,23,24,28,26,27,33,32,31/E:(24,25)/F:m/E:m/CRV:34.5/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNO-OOFFClClHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;;s6;s3d9;s4d6;d5;;d13;;s15;;s9;s17;;s12s20;d8;s22;d23;s13d15;s8s10s24;d7s12;s14s16s19;s15s20;s17s18;s27;d16;d17;s21;s21;s11;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;s18;s19;s19;s20;s20;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;8.7039,-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;9.3762,-3.1905,0;8.8769,-2.3223,0;7.8963,-2.5266,0;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;6.9344,.9858,0;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;8.8072,-4.42,0;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 CHEMBL103461_t0;CHEMBL103461_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103461_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103461_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103461_t0.sdf

Formula	C₂₁H₁₇Cl₂F₂N₉O₃
MW	552.33
InChIKey	QOKFRQVFMZFNBC-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	37
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	2.64
logP	2.5349
PSA	143.09
MR	133.308
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.49327
PM7_Total_Energy_ev	-6831.51558
PM7_Electronic_Energy_ev	-63648.16112
PM7_Dipole_Debye	7.36955
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	-1.402
PM7_COSMO_Area_square_ang	430.1
PM7_COSMO_Volue_cubic_ang	579.39
PM7_Electron_Affinity_ev	1.402
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	7.267
PM7_Global_Hardness_ev	3.6335
PM7_Global_Softness_ev	0.27521673317737716
PM7_Chemical_Potential_ev	-5.0355
PM7_Electronigativity_ev	5.0355
PM7_Back_Donation_Energy_ev	-0.908375
PM7_Electrophilicity_ev	3.4892335558001926
OPENEYE_Name	2-[6-chloro-3-[[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]amino]-2-oxo-pyrazin-1-yl]-~{N}-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]acetamide
SMILES	c1cc[n+](c(c1)C(CNc2c(=O)n(c(cn2)Cl)CC(=O)NCc3cc(ccc3n4cnnn4)Cl)(F)F)[O-]
Canonical_SMILES	O=C(Cn1c(Cl)cnc(c1=O)NCC(C1CCCCN1O)(F)F)NCc1cc(Cl)ccc1n1cnnn1
InChI	1/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)/f/h26,28H
InChI_3D	1S/C21H23Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h4-5,7,9,12,16,37H,1-3,6,8,10-11H2,(H,26,35)(H,27,28)
AuxInfo	1/1/N:1,2,5,4,3,7,6,18,13,19,20,8,9,11,10,12,14,17,15,16,21,36,37,34,35,30,25,29,22,23,24,28,26,27,33,32,31/E:(24,25)/F:m/E:m/CRV:34.5/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNO-OOFFClClHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;;s6;s3d9;s4d6;d5;;d13;;s15;;s9;s17;;s12s20;d8;s22;d23;s13d15;s8s10s24;d7s12;s14s16s19;s15s20;s17s18;s27;d16;d17;s21;s21;s11;s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s18;s18;s19;s19;s20;s20;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;8.7039,-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;9.3762,-3.1905,0;8.8769,-2.3223,0;7.8963,-2.5266,0;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;6.9344,.9858,0;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;8.8072,-4.42,0;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	CHEMBL103461_t0;CHEMBL103461_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103461_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103461_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103461_t0.sdf