CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07550_t0 (7012)

Formula C₂₀H₁₇ClF₃N₅O₃

MW 467.84

InChIKey ZIGSBBKEPNQXRG-JJFURXLTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 3.0449

PSA 99.49

MR 115.544

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.77172

PM7_Total_Energy_ev -6164.58472

PM7_Electronic_Energy_ev -46146.09127

PM7_Dipole_Debye 2.72592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.361

PM7_LUMO_Energy_ev -1.311

PM7_COSMO_Area_square_ang 429.86

PM7_COSMO_Volue_cubic_ang 498.76

PM7_Electron_Affinity_ev 1.311

PM7_Ionization_Energy_ev 8.361

PM7_Energy_Gap_ev 7.05

PM7_Global_Hardness_ev 3.525

PM7_Global_Softness_ev 0.28368794326241137

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -0.88125

PM7_Electrophilicity_ev 3.3172902127659576

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-fluorophenyl)methyl]acetamide

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

Canonical_SMILES O=C(Cn1c(Cl)cnc(c1=O)NCC(C1CCCCN1O)(F)F)NCc1ccccc1F

InChI 1/C20H17ClF3N5O3/c21-16-10-26-18(27-12-20(23,24)15-7-3-4-8-29(15)32)19(31)28(16)11-17(30)25-9-13-5-1-2-6-14(13)22/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)/f/h25,27H

InChI_3D 1S/C20H23ClF3N5O3/c21-16-10-26-18(27-12-20(23,24)15-7-3-4-8-29(15)32)19(31)28(16)11-17(30)25-9-13-5-1-2-6-14(13)22/h1-2,5-6,10,15,32H,3-4,7-9,11-12H2,(H,25,30)(H,26,27)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,17,12,18,19,9,10,11,13,16,14,15,20,32,29,30,31,25,21,24,23,22,28,27,26/E:(23,24)/F:m/E:m/CRV:29.5/rA:49nCCCCCCCCCCCCCCCCCCCCNN+NNNO-OOFFFClHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;;d12;;s14;;s9;s16;;s11s19;s12d14;d8s11;s13s15s18;s14s19;s16s17;s22;d15;d16;s10;s20;s20;s13;s1;s2;s3;s4;s5;s6;s7;s8;s12;s17;s17;s18;s18;s19;s19;s24;s25;/rC:6.9282,-5.0243,0;6.0643,-5.528,0;;-.8675,.4975,0;6.9298,-4.0242,0;5.1931,-5.0266,0;.8675,.4975,0;-.8675,1.5027,0;6.0585,-3.5228,0;5.1858,-4.0215,0;.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;5.2027,2.9887,0;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;4.3191,-3.5227,0;1.2376,2.8676,0;2.2324,1.1326,0;6.9344,.9858,0;7.3616,-5.2737,0;6.0658,-6.028,0;0,-.5,0;-1.3001,.2469,0;7.3628,-3.7743,0;4.7612,-5.2785,0;1.3001,.2469,0;-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 DB07550_t0;DB07550_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07550_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07550_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07550_t0.sdf

Formula	C₂₀H₁₇ClF₃N₅O₃
MW	467.84
InChIKey	ZIGSBBKEPNQXRG-JJFURXLTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	3.0449
PSA	99.49
MR	115.544
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.77172
PM7_Total_Energy_ev	-6164.58472
PM7_Electronic_Energy_ev	-46146.09127
PM7_Dipole_Debye	2.72592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.361
PM7_LUMO_Energy_ev	-1.311
PM7_COSMO_Area_square_ang	429.86
PM7_COSMO_Volue_cubic_ang	498.76
PM7_Electron_Affinity_ev	1.311
PM7_Ionization_Energy_ev	8.361
PM7_Energy_Gap_ev	7.05
PM7_Global_Hardness_ev	3.525
PM7_Global_Softness_ev	0.28368794326241137
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-0.88125
PM7_Electrophilicity_ev	3.3172902127659576
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-fluorophenyl)methyl]acetamide
SMILES	c1ccc(c(c1)CNC(=O)Cn2c(cnc(c2=O)NCC(c3cccc[n+]3[O-])(F)F)Cl)F
Canonical_SMILES	O=C(Cn1c(Cl)cnc(c1=O)NCC(C1CCCCN1O)(F)F)NCc1ccccc1F
InChI	1/C20H17ClF3N5O3/c21-16-10-26-18(27-12-20(23,24)15-7-3-4-8-29(15)32)19(31)28(16)11-17(30)25-9-13-5-1-2-6-14(13)22/h1-8,10H,9,11-12H2,(H,25,30)(H,26,27)/f/h25,27H
InChI_3D	1S/C20H23ClF3N5O3/c21-16-10-26-18(27-12-20(23,24)15-7-3-4-8-29(15)32)19(31)28(16)11-17(30)25-9-13-5-1-2-6-14(13)22/h1-2,5-6,10,15,32H,3-4,7-9,11-12H2,(H,25,30)(H,26,27)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,17,12,18,19,9,10,11,13,16,14,15,20,32,29,30,31,25,21,24,23,22,28,27,26/E:(23,24)/F:m/E:m/CRV:29.5/rA:49nCCCCCCCCCCCCCCCCCCCCNN+NNNO-OOFFFClHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;;d12;;s14;;s9;s16;;s11s19;s12d14;d8s11;s13s15s18;s14s19;s16s17;s22;d15;d16;s10;s20;s20;s13;s1;s2;s3;s4;s5;s6;s7;s8;s12;s17;s17;s18;s18;s19;s19;s24;s25;/rC:6.9282,-5.0243,0;6.0643,-5.528,0;;-.8675,.4975,0;6.9298,-4.0242,0;5.1931,-5.0266,0;.8675,.4975,0;-.8675,1.5027,0;6.0585,-3.5228,0;5.1858,-4.0215,0;.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;5.2027,2.9887,0;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;4.3191,-3.5227,0;1.2376,2.8676,0;2.2324,1.1326,0;6.9344,.9858,0;7.3616,-5.2737,0;6.0658,-6.028,0;0,-.5,0;-1.3001,.2469,0;7.3628,-3.7743,0;4.7612,-5.2785,0;1.3001,.2469,0;-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	DB07550_t0;DB07550_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07550_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07550_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07550_t0.sdf