CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194554_m1_p0 (107725)

Formula C₂₁H₁₉F₂N₅O₅

MW 459.41

InChIKey JSVCOIAMYLGRTJ-SPEPDGBUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.37

logP 1.0138

PSA 129.29

MR 120.887

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.13192

PM7_Total_Energy_ev -6172.88714

PM7_Electronic_Energy_ev -49093.88549

PM7_Dipole_Debye 12.22527

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.826

PM7_LUMO_Energy_ev -1.112

PM7_COSMO_Area_square_ang 426.96

PM7_COSMO_Volue_cubic_ang 489.66

PM7_Electron_Affinity_ev 1.112

PM7_Ionization_Energy_ev 8.826

PM7_Energy_Gap_ev 7.714

PM7_Global_Hardness_ev 3.857

PM7_Global_Softness_ev 0.25926886180969666

PM7_Chemical_Potential_ev -4.969

PM7_Electronigativity_ev 4.969

PM7_Back_Donation_Energy_ev -0.96425

PM7_Electrophilicity_ev 3.200798677728805

OPENEYE_Name (5-fluoro-2,4-dioxo-1~{H}-pyrimidin-6-yl) 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylate

SMILES c1c2c(cc(c1F)N3CCNCC3)n(cc(c2=O)C(=O)Oc4c(c(=O)[nH]c(=O)[nH]4)F)C5CC5

Canonical_SMILES O=c1[nH]c(OC(=O)c2cn(C3CC3)c3c(c2=O)cc(c(c3)N2CCNCC2)F)c(c(=O)[nH]1)F

InChI 1/C21H19F2N5O5/c22-13-7-11-14(8-15(13)27-5-3-24-4-6-27)28(10-1-2-10)9-12(17(11)29)20(31)33-19-16(23)18(30)25-21(32)26-19/h7-10,24H,1-6H2,(H2,25,26,30,32)/f/h25-26H

InChI_3D 1S/C21H19F2N5O5/c22-13-7-11-14(8-15(13)27-5-3-24-4-6-27)28(10-1-2-10)9-12(17(11)29)20(31)33-19-16(23)18(30)25-21(32)26-19/h7-10,24H,1-6H2,(H2,25,26,30,32)

AuxInfo 1/1/N:15,16,17,18,19,20,1,2,7,21,3,9,6,4,5,10,8,12,11,14,13,32,33,24,23,22,26,25,27,28,30,29,31/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;;d10;s10;;s9;;s15;;;s17;s18;s15s16;s11s13;s12s13;s17s18;s4s7s21;s5s19s20;d8;d12;d13;d14;s11s14;s6;s10;s1;s2;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;6.0672,-1.5269,0;6.0757,-.5219,0;6.9303,-2.0319,0;7.8105,-.5366,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;2.6176,3.2625,0;6.9474,-.0218,0;7.8019,-1.5417,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;6.9218,-3.0319,0;8.6821,-.0465,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;5.1976,-2.0208,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;2.1255,3.3511,0;6.9517,.4782,0;8.2324,-1.796,0;-3.0451,2.755,0;

Duplicates ChEBI194554_m1_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194554_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194554_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194554_m1_p0.sdf

Formula	C₂₁H₁₉F₂N₅O₅
MW	459.41
InChIKey	JSVCOIAMYLGRTJ-SPEPDGBUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.37
logP	1.0138
PSA	129.29
MR	120.887
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.13192
PM7_Total_Energy_ev	-6172.88714
PM7_Electronic_Energy_ev	-49093.88549
PM7_Dipole_Debye	12.22527
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.826
PM7_LUMO_Energy_ev	-1.112
PM7_COSMO_Area_square_ang	426.96
PM7_COSMO_Volue_cubic_ang	489.66
PM7_Electron_Affinity_ev	1.112
PM7_Ionization_Energy_ev	8.826
PM7_Energy_Gap_ev	7.714
PM7_Global_Hardness_ev	3.857
PM7_Global_Softness_ev	0.25926886180969666
PM7_Chemical_Potential_ev	-4.969
PM7_Electronigativity_ev	4.969
PM7_Back_Donation_Energy_ev	-0.96425
PM7_Electrophilicity_ev	3.200798677728805
OPENEYE_Name	(5-fluoro-2,4-dioxo-1~{H}-pyrimidin-6-yl) 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylate
SMILES	c1c2c(cc(c1F)N3CCNCC3)n(cc(c2=O)C(=O)Oc4c(c(=O)[nH]c(=O)[nH]4)F)C5CC5
Canonical_SMILES	O=c1[nH]c(OC(=O)c2cn(C3CC3)c3c(c2=O)cc(c(c3)N2CCNCC2)F)c(c(=O)[nH]1)F
InChI	1/C21H19F2N5O5/c22-13-7-11-14(8-15(13)27-5-3-24-4-6-27)28(10-1-2-10)9-12(17(11)29)20(31)33-19-16(23)18(30)25-21(32)26-19/h7-10,24H,1-6H2,(H2,25,26,30,32)/f/h25-26H
InChI_3D	1S/C21H19F2N5O5/c22-13-7-11-14(8-15(13)27-5-3-24-4-6-27)28(10-1-2-10)9-12(17(11)29)20(31)33-19-16(23)18(30)25-21(32)26-19/h7-10,24H,1-6H2,(H2,25,26,30,32)
AuxInfo	1/1/N:15,16,17,18,19,20,1,2,7,21,3,9,6,4,5,10,8,12,11,14,13,32,33,24,23,22,26,25,27,28,30,29,31/E:(1,2)(3,4)(5,6)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOFFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s2;s1d5;;s3;d7s8;;d10;s10;;s9;;s15;;;s17;s18;s15s16;s11s13;s12s13;s17s18;s4s7s21;s5s19s20;d8;d12;d13;d14;s11s14;s6;s10;s1;s2;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;/rC:.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;6.0672,-1.5269,0;6.0757,-.5219,0;6.9303,-2.0319,0;7.8105,-.5366,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-1.7482,3.0112,0;-2.6112,1.5063,0;-.8763,2.5113,0;-1.7392,1.0063,0;2.6176,3.2625,0;6.9474,-.0218,0;7.8019,-1.5417,0;-2.6114,2.5063,0;2.6125,1.5125,0;-.8675,1.5063,0;2.5983,-1.5053,0;6.9218,-3.0319,0;8.6821,-.0465,0;4.3381,-1.5121,0;5.2125,-.017,0;-.8653,-.5013,0;5.1976,-2.0208,0;.8712,-.9993,0;.8707,2.0185,0;3.9191,1.2491,0;4.0384,3.683,0;3.7745,2.964,0;2.5324,4.4542,0;3.2872,4.5843,0;-2.0714,3.3927,0;-1.4283,3.3955,0;-2.7812,1.0361,0;-3.1037,1.5926,0;-.7076,2.9819,0;-.3833,2.4278,0;-1.4182,.623,0;-2.0602,.623,0;2.1255,3.3511,0;6.9517,.4782,0;8.2324,-1.796,0;-3.0451,2.755,0;
Duplicates	ChEBI194554_m1_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194554_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194554_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194554_m1_p0.sdf