CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07549_p7 (7011)

Formula C₂₁H₂₁F₃N₆O₂

MW 446.44

InChIKey WOYBPRBUPLYTPY-CATZCVBWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.7734

PSA 101.8

MR 110.926

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.58564

PM7_Total_Energy_ev -5967.22971

PM7_Electronic_Energy_ev -47206.21261

PM7_Dipole_Debye 7.65884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.133

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 433.63

PM7_COSMO_Volue_cubic_ang 507.61

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 8.133

PM7_Energy_Gap_ev 7.135

PM7_Global_Hardness_ev 3.5675

PM7_Global_Softness_ev 0.2803083391730904

PM7_Chemical_Potential_ev -4.5655

PM7_Electronigativity_ev 4.5655

PM7_Back_Donation_Energy_ev -0.891875

PM7_Electrophilicity_ev 2.9213441135248774

OPENEYE_Name 2-[3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-6-methyl-2-oxo-pyrazin-1-yl]-~{N}-[(3-fluoro-4-methyl-2-pyridyl)methyl]acetamide

SMILES c1ccnc(c1)C(CNc2c(=O)n(c(cn2)C)CC(=O)NCc3c(c(ccn3)C)F)(F)F

Canonical_SMILES O=C(Cn1c(C)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1nccc(c1F)C

InChI 1/C21H21F3N6O2/c1-13-6-8-25-15(18(13)22)10-27-17(31)11-30-14(2)9-28-19(20(30)32)29-12-21(23,24)16-5-3-4-7-26-16/h3-9H,10-12H2,1-2H3,(H,27,31)(H,28,29)/f/h27,29H

InChI_3D 1S/C21H21F3N6O2/c1-13-6-8-25-15(18(13)22)10-27-17(31)11-30-14(2)9-28-19(20(30)32)29-12-21(23,24)16-5-3-4-7-26-16/h3-9H,10-12H2,1-2H3,(H,27,31)(H,28,29)

AuxInfo 1/1/N:16,17,1,2,3,4,6,5,11,18,19,20,7,12,9,10,15,8,14,13,21,30,31,32,22,23,27,25,26,24,29,28/E:(23,24)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s4;d7;s8;d3;;d11;;s13;;s7;s12;s9;s15;;s10s20;s5d9;d6s10;s12s13s19;s11d14;s14s20;s15s18;d13;d15;s8;s21;s21;s1;s2;s3;s4;s5;s6;s11;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;6.0643,-5.528,0;5.1931,-5.0266,0;-.8675,1.5027,0;6.9282,-5.0243,0;6.9298,-4.0242,0;6.0585,-3.5228,0;.8675,1.5027,0;6.0693,2.4898,0;6.0678,1.4847,0;4.333,1.4874,0;4.3345,2.4925,0;5.1964,-1.0215,0;7.795,-5.5231,0;6.9344,.9858,0;6.0601,-2.5228,0;5.198,-.0215,0;2.6025,2.4976,0;1.735,2.0001,0;5.1858,-4.0215,0;0,2.0104,0;5.1996,.9785,0;5.2027,2.9887,0;3.47,2.995,0;6.0617,-1.5228,0;3.4647,.9912,0;4.3296,-1.5201,0;7.7958,-3.5243,0;1.2376,2.8676,0;2.2324,1.1326,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.0658,-6.028,0;4.7612,-5.2785,0;-1.3012,1.7514,0;6.5024,2.7397,0;7.5456,-5.9564,0;8.0444,-5.0897,0;8.2283,-5.7725,0;7.1839,1.4191,0;6.685,.5525,0;7.3678,.7364,0;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 DB07549_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07549_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07549_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07549_p7.sdf

Formula	C₂₁H₂₁F₃N₆O₂
MW	446.44
InChIKey	WOYBPRBUPLYTPY-CATZCVBWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.7734
PSA	101.8
MR	110.926
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.58564
PM7_Total_Energy_ev	-5967.22971
PM7_Electronic_Energy_ev	-47206.21261
PM7_Dipole_Debye	7.65884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.133
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	433.63
PM7_COSMO_Volue_cubic_ang	507.61
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	8.133
PM7_Energy_Gap_ev	7.135
PM7_Global_Hardness_ev	3.5675
PM7_Global_Softness_ev	0.2803083391730904
PM7_Chemical_Potential_ev	-4.5655
PM7_Electronigativity_ev	4.5655
PM7_Back_Donation_Energy_ev	-0.891875
PM7_Electrophilicity_ev	2.9213441135248774
OPENEYE_Name	2-[3-[[2,2-difluoro-2-(2-pyridyl)ethyl]amino]-6-methyl-2-oxo-pyrazin-1-yl]-~{N}-[(3-fluoro-4-methyl-2-pyridyl)methyl]acetamide
SMILES	c1ccnc(c1)C(CNc2c(=O)n(c(cn2)C)CC(=O)NCc3c(c(ccn3)C)F)(F)F
Canonical_SMILES	O=C(Cn1c(C)cnc(c1=O)NCC(c1ccccn1)(F)F)NCc1nccc(c1F)C
InChI	1/C21H21F3N6O2/c1-13-6-8-25-15(18(13)22)10-27-17(31)11-30-14(2)9-28-19(20(30)32)29-12-21(23,24)16-5-3-4-7-26-16/h3-9H,10-12H2,1-2H3,(H,27,31)(H,28,29)/f/h27,29H
InChI_3D	1S/C21H21F3N6O2/c1-13-6-8-25-15(18(13)22)10-27-17(31)11-30-14(2)9-28-19(20(30)32)29-12-21(23,24)16-5-3-4-7-26-16/h3-9H,10-12H2,1-2H3,(H,27,31)(H,28,29)
AuxInfo	1/1/N:16,17,1,2,3,4,6,5,11,18,19,20,7,12,9,10,15,8,14,13,21,30,31,32,22,23,27,25,26,24,29,28/E:(23,24)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCNNNNNNOOFFFHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;s4;d7;s8;d3;;d11;;s13;;s7;s12;s9;s15;;s10s20;s5d9;d6s10;s12s13s19;s11d14;s14s20;s15s18;d13;d15;s8;s21;s21;s1;s2;s3;s4;s5;s6;s11;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s26;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;6.0643,-5.528,0;5.1931,-5.0266,0;-.8675,1.5027,0;6.9282,-5.0243,0;6.9298,-4.0242,0;6.0585,-3.5228,0;.8675,1.5027,0;6.0693,2.4898,0;6.0678,1.4847,0;4.333,1.4874,0;4.3345,2.4925,0;5.1964,-1.0215,0;7.795,-5.5231,0;6.9344,.9858,0;6.0601,-2.5228,0;5.198,-.0215,0;2.6025,2.4976,0;1.735,2.0001,0;5.1858,-4.0215,0;0,2.0104,0;5.1996,.9785,0;5.2027,2.9887,0;3.47,2.995,0;6.0617,-1.5228,0;3.4647,.9912,0;4.3296,-1.5201,0;7.7958,-3.5243,0;1.2376,2.8676,0;2.2324,1.1326,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.0658,-6.028,0;4.7612,-5.2785,0;-1.3012,1.7514,0;6.5024,2.7397,0;7.5456,-5.9564,0;8.0444,-5.0897,0;8.2283,-5.7725,0;7.1839,1.4191,0;6.685,.5525,0;7.3678,.7364,0;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	DB07549_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07549_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07549_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07549_p7.sdf