CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09335_p0 (8959)

Formula C₂₆H₂₅F₃N₆O₅

MW 558.52

InChIKey UUZPPAMZDFLUHD-BHTKFXMTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.47

logP 2.451

PSA 159.65

MR 139.061

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.17142

PM7_Total_Energy_ev -7520.6406

PM7_Electronic_Energy_ev -65405.72572

PM7_Dipole_Debye 8.7975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev -1.351

PM7_COSMO_Area_square_ang 519.5

PM7_COSMO_Volue_cubic_ang 606.1

PM7_Electron_Affinity_ev 1.351

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 7.859

PM7_Global_Hardness_ev 3.9295

PM7_Global_Softness_ev 0.2544853034737244

PM7_Chemical_Potential_ev -5.2805

PM7_Electronigativity_ev 5.2805

PM7_Back_Donation_Energy_ev -0.982375

PM7_Electrophilicity_ev 3.5479934151927726

OPENEYE_Name 7-[(1~{R},5~{S})-6-[[(2~{S})-2-[[(2~{S})-2-aminopropanoyl]amino]propanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

SMILES c1cc(cc(c1n2c3c(cc(c(n3)N4CC5C(C4)C5NC(=O)C(C)NC(=O)C(C)N)F)c(=O)c(c2)C(=O)O)F)F

Canonical_SMILES Fc1ccc(c(c1)F)n1cc(C(=O)O)c(=O)c2c1nc(N1C[C@@H]3[C@H](C1)[C@H]3NC(=O)[C@@H](NC(=O)[C@@H](N)C)C)c(c2)F

InChI 1/C26H25F3N6O5/c1-10(30)24(37)31-11(2)25(38)32-20-14-7-34(8-15(14)20)23-18(29)6-13-21(36)16(26(39)40)9-35(22(13)33-23)19-4-3-12(27)5-17(19)28/h3-6,9-11,14-15,20H,7-8,30H2,1-2H3,(H,31,37)(H,32,38)(H,39,40)/f/h31-32,39H

InChI_3D 1S/C26H25F3N6O5/c1-10(30)24(37)31-11(2)25(38)32-20-14-7-34(8-15(14)20)23-18(29)6-13-21(36)16(26(39)40)9-35(22(13)33-23)19-4-3-12(27)5-17(19)28/h3-6,9-11,14-15,20H,7-8,30H2,1-2H3,(H,31,37)(H,32,38)(H,39,40)/t10-,11-,14-,15+,20+/m0/s1

AuxInfo 1/1/N:24,23,2,1,4,3,18,19,12,26,25,7,5,20,21,14,9,8,6,22,13,10,11,17,16,15,38,40,39,30,32,31,27,29,28,33,36,35,34,37/E:(7,8)(14,15)(39,40)/F:24,23,2,1,4,3,18,19,12,26,25,7,5,20,21,14,9,8,6,22,13,10,11,17,16,15,38,40,39,30,32,31,27,29,28,33,36,35,37,34/E:(7,8)(14,15)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s2d4;s3;s4d6;s5;d8;;s5;d12s13;s14;;;;;s18;s19s20;s20s21;;;s16s23;s17s24;d10s11;s6s10s12;s11s18s19;s26;s16s22;s17s25;d13;d15;d16;d17;s15;s7;s8;s9;s1;s2;s3;s4;s12;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s30;s30;s31;s32;s37;/rC:3.4889,3.01,0;3.4918,4.01,0;.8707,-.4993,0;1.7567,4.0201,0;1.7371,0,0;2.6154,2.5125,0;2.6302,4.5176,0;;1.7449,3.015,0;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.3664,4.332,0;-1.2196,6.4336,0;-.9751,2.5006,0;-1.7799,1.097,0;-1.9538,2.7056,0;-2.4512,1.8381,0;-2.9539,2.7026,0;-2.7197,6.3005,0;.7489,6.7869,0;-2.5431,5.3162,0;-.2354,6.6102,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-.412,7.5945,0;-3.1305,3.6868,0;-1.5588,5.4929,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-1.4257,3.9928,0;-1.8647,7.1977,0;5.2125,-.017,0;2.6375,5.5176,0;-.8653,-.5013,0;.876,2.5201,0;3.9208,2.7581,0;3.9263,4.2575,0;.8712,-.9993,0;1.326,4.2739,0;3.9191,1.2491,0;-.4751,2.5021,0;-.9243,2.998,0;-2.1836,.8019,0;-1.5287,.6647,0;-1.903,3.203,0;-2.8548,1.543,0;-3.4232,2.5301,0;-2.2276,6.3888,0;-3.2119,6.2122,0;-2.808,6.7927,0;.6606,7.279,0;.8372,6.2947,0;1.2411,6.8752,0;-3.0352,5.2279,0;-.147,6.1181,0;-.8824,7.7641,0;-.03,7.9171,0;-3.6009,3.8564,0;-1.2362,5.1108,0;5.6441,-.2694,0;

Duplicates DB09335_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09335_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09335_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09335_p0.sdf

Formula	C₂₆H₂₅F₃N₆O₅
MW	558.52
InChIKey	UUZPPAMZDFLUHD-BHTKFXMTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.47
logP	2.451
PSA	159.65
MR	139.061
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.17142
PM7_Total_Energy_ev	-7520.6406
PM7_Electronic_Energy_ev	-65405.72572
PM7_Dipole_Debye	8.7975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	-1.351
PM7_COSMO_Area_square_ang	519.5
PM7_COSMO_Volue_cubic_ang	606.1
PM7_Electron_Affinity_ev	1.351
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	7.859
PM7_Global_Hardness_ev	3.9295
PM7_Global_Softness_ev	0.2544853034737244
PM7_Chemical_Potential_ev	-5.2805
PM7_Electronigativity_ev	5.2805
PM7_Back_Donation_Energy_ev	-0.982375
PM7_Electrophilicity_ev	3.5479934151927726
OPENEYE_Name	7-[(1~{R},5~{S})-6-[[(2~{S})-2-[[(2~{S})-2-aminopropanoyl]amino]propanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILES	c1cc(cc(c1n2c3c(cc(c(n3)N4CC5C(C4)C5NC(=O)C(C)NC(=O)C(C)N)F)c(=O)c(c2)C(=O)O)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)n1cc(C(=O)O)c(=O)c2c1nc(N1C[C@@H]3[C@H](C1)[C@H]3NC(=O)[C@@H](NC(=O)[C@@H](N)C)C)c(c2)F
InChI	1/C26H25F3N6O5/c1-10(30)24(37)31-11(2)25(38)32-20-14-7-34(8-15(14)20)23-18(29)6-13-21(36)16(26(39)40)9-35(22(13)33-23)19-4-3-12(27)5-17(19)28/h3-6,9-11,14-15,20H,7-8,30H2,1-2H3,(H,31,37)(H,32,38)(H,39,40)/f/h31-32,39H
InChI_3D	1S/C26H25F3N6O5/c1-10(30)24(37)31-11(2)25(38)32-20-14-7-34(8-15(14)20)23-18(29)6-13-21(36)16(26(39)40)9-35(22(13)33-23)19-4-3-12(27)5-17(19)28/h3-6,9-11,14-15,20H,7-8,30H2,1-2H3,(H,31,37)(H,32,38)(H,39,40)/t10-,11-,14-,15+,20+/m0/s1
AuxInfo	1/1/N:24,23,2,1,4,3,18,19,12,26,25,7,5,20,21,14,9,8,6,22,13,10,11,17,16,15,38,40,39,30,32,31,27,29,28,33,36,35,34,37/E:(7,8)(14,15)(39,40)/F:24,23,2,1,4,3,18,19,12,26,25,7,5,20,21,14,9,8,6,22,13,10,11,17,16,15,38,40,39,30,32,31,27,29,28,33,36,35,37,34/E:(7,8)(14,15)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s1;s2d4;s3;s4d6;s5;d8;;s5;d12s13;s14;;;;;s18;s19s20;s20s21;;;s16s23;s17s24;d10s11;s6s10s12;s11s18s19;s26;s16s22;s17s25;d13;d15;d16;d17;s15;s7;s8;s9;s1;s2;s3;s4;s12;s18;s18;s19;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s26;s30;s30;s31;s32;s37;/rC:3.4889,3.01,0;3.4918,4.01,0;.8707,-.4993,0;1.7567,4.0201,0;1.7371,0,0;2.6154,2.5125,0;2.6302,4.5176,0;;1.7449,3.015,0;1.7414,1.0089,0;0,1.0089,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;4.3437,-.5122,0;-2.3664,4.332,0;-1.2196,6.4336,0;-.9751,2.5006,0;-1.7799,1.097,0;-1.9538,2.7056,0;-2.4512,1.8381,0;-2.9539,2.7026,0;-2.7197,6.3005,0;.7489,6.7869,0;-2.5431,5.3162,0;-.2354,6.6102,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-.412,7.5945,0;-3.1305,3.6868,0;-1.5588,5.4929,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-1.4257,3.9928,0;-1.8647,7.1977,0;5.2125,-.017,0;2.6375,5.5176,0;-.8653,-.5013,0;.876,2.5201,0;3.9208,2.7581,0;3.9263,4.2575,0;.8712,-.9993,0;1.326,4.2739,0;3.9191,1.2491,0;-.4751,2.5021,0;-.9243,2.998,0;-2.1836,.8019,0;-1.5287,.6647,0;-1.903,3.203,0;-2.8548,1.543,0;-3.4232,2.5301,0;-2.2276,6.3888,0;-3.2119,6.2122,0;-2.808,6.7927,0;.6606,7.279,0;.8372,6.2947,0;1.2411,6.8752,0;-3.0352,5.2279,0;-.147,6.1181,0;-.8824,7.7641,0;-.03,7.9171,0;-3.6009,3.8564,0;-1.2362,5.1108,0;5.6441,-.2694,0;
Duplicates	DB09335_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09335_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09335_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09335_p0.sdf