CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103342 (3449)

Formula C₂₁H₁₈ClF₂N₉O₂

MW 501.89

InChIKey WTMZVIILZZXXFO-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.71

logP 2.2516

PSA 132.51

MR 120.963

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.99116

PM7_Total_Energy_ev -6284.22817

PM7_Electronic_Energy_ev -56374.11448

PM7_Dipole_Debye 6.79918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.476

PM7_LUMO_Energy_ev -1.257

PM7_COSMO_Area_square_ang 415.2

PM7_COSMO_Volue_cubic_ang 550.7

PM7_Electron_Affinity_ev 1.257

PM7_Ionization_Energy_ev 8.476

PM7_Energy_Gap_ev 7.219

PM7_Global_Hardness_ev 3.6095

PM7_Global_Softness_ev 0.2770466823659787

PM7_Chemical_Potential_ev -4.8665

PM7_Electronigativity_ev 4.8665

PM7_Back_Donation_Energy_ev -0.902375

PM7_Electrophilicity_ev 3.2806236667128412

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

SMILES c1ccnc(c1)C(CNc2c(=O)n(ccn2)CC(=O)NCc3cc(ccc3n4cnnn4)Cl)(F)F

Canonical_SMILES Clc1ccc(c(c1)CNC(=O)Cn1ccnc(c1=O)NCC(c1ccccn1)(F)F)n1cnnn1

InChI 1/C21H18ClF2N9O2/c22-15-4-5-16(33-13-29-30-31-33)14(9-15)10-27-18(34)11-32-8-7-26-19(20(32)35)28-12-21(23,24)17-3-1-2-6-25-17/h1-9,13H,10-12H2,(H,26,28)(H,27,34)/f/h27-28H

InChI_3D 1S/C21H18ClF2N9O2/c22-15-4-5-16(33-13-29-30-31-33)14(9-15)10-27-18(34)11-32-8-7-26-19(20(32)35)28-12-21(23,24)17-3-1-2-6-25-17/h1-9,13H,10-12H2,(H,26,28)(H,27,34)

AuxInfo 1/1/N:1,2,5,4,3,7,13,14,6,18,19,20,8,9,11,10,12,17,15,16,21,35,33,34,22,26,30,29,23,24,25,28,27,32,31/E:(23,24)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFClHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;;s6;s3d9;s4d6;d5;;d13;;s15;;s9;s17;;s12s20;d7s12;d8;s23;d24;s13d15;s8s10s25;s14s16s19;s15s20;s17s18;d16;d17;s21;s21;s11;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;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;0,2.0104,0;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;5.1996,.9785,0;3.47,2.995,0;6.0617,-1.5228,0;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;8.8072,-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 CHEMBL103342

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103342.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103342.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103342.sdf

Formula	C₂₁H₁₈ClF₂N₉O₂
MW	501.89
InChIKey	WTMZVIILZZXXFO-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.71
logP	2.2516
PSA	132.51
MR	120.963
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.99116
PM7_Total_Energy_ev	-6284.22817
PM7_Electronic_Energy_ev	-56374.11448
PM7_Dipole_Debye	6.79918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.476
PM7_LUMO_Energy_ev	-1.257
PM7_COSMO_Area_square_ang	415.2
PM7_COSMO_Volue_cubic_ang	550.7
PM7_Electron_Affinity_ev	1.257
PM7_Ionization_Energy_ev	8.476
PM7_Energy_Gap_ev	7.219
PM7_Global_Hardness_ev	3.6095
PM7_Global_Softness_ev	0.2770466823659787
PM7_Chemical_Potential_ev	-4.8665
PM7_Electronigativity_ev	4.8665
PM7_Back_Donation_Energy_ev	-0.902375
PM7_Electrophilicity_ev	3.2806236667128412
OPENEYE_Name	~{N}-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-2-[3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-oxo-pyrazin-1-yl]acetamide
SMILES	c1ccnc(c1)C(CNc2c(=O)n(ccn2)CC(=O)NCc3cc(ccc3n4cnnn4)Cl)(F)F
Canonical_SMILES	Clc1ccc(c(c1)CNC(=O)Cn1ccnc(c1=O)NCC(c1ccccn1)(F)F)n1cnnn1
InChI	1/C21H18ClF2N9O2/c22-15-4-5-16(33-13-29-30-31-33)14(9-15)10-27-18(34)11-32-8-7-26-19(20(32)35)28-12-21(23,24)17-3-1-2-6-25-17/h1-9,13H,10-12H2,(H,26,28)(H,27,34)/f/h27-28H
InChI_3D	1S/C21H18ClF2N9O2/c22-15-4-5-16(33-13-29-30-31-33)14(9-15)10-27-18(34)11-32-8-7-26-19(20(32)35)28-12-21(23,24)17-3-1-2-6-25-17/h1-9,13H,10-12H2,(H,26,28)(H,27,34)
AuxInfo	1/1/N:1,2,5,4,3,7,13,14,6,18,19,20,8,9,11,10,12,17,15,16,21,35,33,34,22,26,30,29,23,24,25,28,27,32,31/E:(23,24)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOFFClHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;s2;;s6;s3d9;s4d6;d5;;d13;;s15;;s9;s17;;s12s20;d7s12;d8;s23;d24;s13d15;s8s10s25;s14s16s19;s15s20;s17s18;d16;d17;s21;s21;s11;s1;s2;s3;s4;s5;s6;s7;s8;s13;s14;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;0,2.0104,0;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;5.1996,.9785,0;3.47,2.995,0;6.0617,-1.5228,0;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;8.8072,-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	CHEMBL103342
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103342.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103342.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103342.sdf