CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102174 (2334)

Formula C₂₀H₁₇Cl₂F₂N₅O₂

MW 468.29

InChIKey VWAJDWSLISCZOZ-SKKVRFOWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.63

logP 3.9293

PSA 88.91

MR 113.261

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.83526

PM7_Total_Energy_ev -5672.18528

PM7_Electronic_Energy_ev -42924.53687

PM7_Dipole_Debye 2.52528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.348

PM7_LUMO_Energy_ev -0.982

PM7_COSMO_Area_square_ang 433.77

PM7_COSMO_Volue_cubic_ang 503.91

PM7_Electron_Affinity_ev 0.982

PM7_Ionization_Energy_ev 8.348

PM7_Energy_Gap_ev 7.366

PM7_Global_Hardness_ev 3.683

PM7_Global_Softness_ev 0.27151778441487917

PM7_Chemical_Potential_ev -4.665

PM7_Electronigativity_ev 4.665

PM7_Back_Donation_Energy_ev -0.92075

PM7_Electrophilicity_ev 2.954415557969047

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

SMILES c1ccnc(c1)C(CNc2c(=O)n(c(cn2)Cl)CC(=O)NCc3cccc(c3)Cl)(F)F

Canonical_SMILES Clc1cccc(c1)CNC(=O)Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1)(F)F

InChI 1/C20H17Cl2F2N5O2/c21-14-5-3-4-13(8-14)9-26-17(30)11-29-16(22)10-27-18(19(29)31)28-12-20(23,24)15-6-1-2-7-25-15/h1-8,10H,9,11-12H2,(H,26,30)(H,27,28)/f/h26,28H

InChI_3D 1S/C20H17Cl2F2N5O2/c21-14-5-3-4-13(8-14)9-26-17(30)11-29-16(22)10-27-18(19(29)31)28-12-20(23,24)15-6-1-2-7-25-15/h1-8,10H,9,11-12H2,(H,26,30)(H,27,28)

AuxInfo 1/1/N:1,3,2,4,5,6,8,7,17,12,18,19,9,10,11,13,16,14,15,20,30,31,28,29,21,25,22,24,23,27,26/E:(23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNNOOFFClClHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s4d7;d5s7;d6;;d12;;s14;;s9;s16;;s11s19;d8s11;s12d14;s13s15s18;s14s19;s16s17;d15;d16;s20;s20;s10;s13;s1;s2;s3;s4;s5;s6;s7;s8;s12;s17;s17;s18;s18;s19;s19;s24;s25;/rC:;6.9259,-5.0255,0;-.8675,.4975,0;6.9231,-4.0255,0;6.0553,-5.528,0;.8675,.4975,0;5.1879,-4.0253,0;-.8675,1.5027,0;6.0585,-3.5228,0;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;5.2027,2.9887,0;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;6.9344,.9858,0;0,-.5,0;7.3592,-5.2749,0;-1.3001,.2469,0;7.3561,-3.7755,0;6.0567,-6.028,0;1.3001,.2469,0;4.7557,-3.774,0;-1.3012,1.7514,0;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 CHEMBL102174

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102174.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102174.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102174.sdf

Formula	C₂₀H₁₇Cl₂F₂N₅O₂
MW	468.29
InChIKey	VWAJDWSLISCZOZ-SKKVRFOWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.63
logP	3.9293
PSA	88.91
MR	113.261
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.83526
PM7_Total_Energy_ev	-5672.18528
PM7_Electronic_Energy_ev	-42924.53687
PM7_Dipole_Debye	2.52528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.348
PM7_LUMO_Energy_ev	-0.982
PM7_COSMO_Area_square_ang	433.77
PM7_COSMO_Volue_cubic_ang	503.91
PM7_Electron_Affinity_ev	0.982
PM7_Ionization_Energy_ev	8.348
PM7_Energy_Gap_ev	7.366
PM7_Global_Hardness_ev	3.683
PM7_Global_Softness_ev	0.27151778441487917
PM7_Chemical_Potential_ev	-4.665
PM7_Electronigativity_ev	4.665
PM7_Back_Donation_Energy_ev	-0.92075
PM7_Electrophilicity_ev	2.954415557969047
OPENEYE_Name	2-[6-chloro-3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-2-oxo-pyrazin-1-yl]-~{N}-[(3-chlorophenyl)methyl]acetamide
SMILES	c1ccnc(c1)C(CNc2c(=O)n(c(cn2)Cl)CC(=O)NCc3cccc(c3)Cl)(F)F
Canonical_SMILES	Clc1cccc(c1)CNC(=O)Cn1c(Cl)cnc(c1=O)NCC(c1ccccn1)(F)F
InChI	1/C20H17Cl2F2N5O2/c21-14-5-3-4-13(8-14)9-26-17(30)11-29-16(22)10-27-18(19(29)31)28-12-20(23,24)15-6-1-2-7-25-15/h1-8,10H,9,11-12H2,(H,26,30)(H,27,28)/f/h26,28H
InChI_3D	1S/C20H17Cl2F2N5O2/c21-14-5-3-4-13(8-14)9-26-17(30)11-29-16(22)10-27-18(19(29)31)28-12-20(23,24)15-6-1-2-7-25-15/h1-8,10H,9,11-12H2,(H,26,30)(H,27,28)
AuxInfo	1/1/N:1,3,2,4,5,6,8,7,17,12,18,19,9,10,11,13,16,14,15,20,30,31,28,29,21,25,22,24,23,27,26/E:(23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNNNNNOOFFClClHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;s1;;s3;s4d7;d5s7;d6;;d12;;s14;;s9;s16;;s11s19;d8s11;s12d14;s13s15s18;s14s19;s16s17;d15;d16;s20;s20;s10;s13;s1;s2;s3;s4;s5;s6;s7;s8;s12;s17;s17;s18;s18;s19;s19;s24;s25;/rC:;6.9259,-5.0255,0;-.8675,.4975,0;6.9231,-4.0255,0;6.0553,-5.528,0;.8675,.4975,0;5.1879,-4.0253,0;-.8675,1.5027,0;6.0585,-3.5228,0;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;5.2027,2.9887,0;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;6.9344,.9858,0;0,-.5,0;7.3592,-5.2749,0;-1.3001,.2469,0;7.3561,-3.7755,0;6.0567,-6.028,0;1.3001,.2469,0;4.7557,-3.774,0;-1.3012,1.7514,0;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	CHEMBL102174
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102174.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102174.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102174.sdf