CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09335_p7 (8960)

Formula C₂₆H₂₅F₃N₆O₅

MW 558.52

InChIKey UUZPPAMZDFLUHD-YLBMWQQONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 70

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 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.09

logP 1.0339

PSA 161.27

MR 140.319

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.65704

PM7_Total_Energy_ev -7516.47603

PM7_Electronic_Energy_ev -65797.46292

PM7_Dipole_Debye 75.67268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.205

PM7_LUMO_Energy_ev -2.94

PM7_COSMO_Area_square_ang 515.72

PM7_COSMO_Volue_cubic_ang 605.94

PM7_Electron_Affinity_ev 2.94

PM7_Ionization_Energy_ev 6.205

PM7_Energy_Gap_ev 3.265

PM7_Global_Hardness_ev 1.6325

PM7_Global_Softness_ev 0.6125574272588055

PM7_Chemical_Potential_ev -4.5725

PM7_Electronigativity_ev 4.5725

PM7_Back_Donation_Energy_ev -0.408125

PM7_Electrophilicity_ev 6.403600689127106

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

SMILES c1cc(cc(c1n2c3c(cc(c(n3)N4CC5C(C4)C5NC(=O)C(C)NC(=O)C(C)[NH3+])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]([NH3+])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/h30-32H

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)/p+1/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:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOO-FFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-4.7672,1.1137,0;-6.0013,-.9379,0;-.9751,2.5006,0;-1.7799,1.097,0;-1.9538,2.7056,0;-2.4512,1.8381,0;-2.9539,2.7026,0;-6.6444,.4239,0;-6.5951,-2.2214,0;-5.7058,.7688,0;-5.6564,-1.8765,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-4.7178,-1.5316,0;-4.5965,2.099,0;-5.3609,-.1699,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-3.9991,.4732,0;-6.9867,-.7672,0;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;-3.0422,3.1947,0;-6.8169,.8932,0;-6.472,-.0454,0;-7.1138,.2514,0;-6.7675,-1.7521,0;-6.4226,-2.6907,0;-7.0644,-2.3939,0;-5.8782,1.2381,0;-5.484,-2.3458,0;-4.5454,-2.0009,0;-4.8903,-1.0623,0;-4.9805,2.4192,0;-4.8682,-.2552,0;-4.2485,-1.3592,0;

Duplicates DB09335_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09335_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09335_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09335_p7.sdf

Formula	C₂₆H₂₅F₃N₆O₅
MW	558.52
InChIKey	UUZPPAMZDFLUHD-YLBMWQQONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	70
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	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.09
logP	1.0339
PSA	161.27
MR	140.319
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.65704
PM7_Total_Energy_ev	-7516.47603
PM7_Electronic_Energy_ev	-65797.46292
PM7_Dipole_Debye	75.67268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.205
PM7_LUMO_Energy_ev	-2.94
PM7_COSMO_Area_square_ang	515.72
PM7_COSMO_Volue_cubic_ang	605.94
PM7_Electron_Affinity_ev	2.94
PM7_Ionization_Energy_ev	6.205
PM7_Energy_Gap_ev	3.265
PM7_Global_Hardness_ev	1.6325
PM7_Global_Softness_ev	0.6125574272588055
PM7_Chemical_Potential_ev	-4.5725
PM7_Electronigativity_ev	4.5725
PM7_Back_Donation_Energy_ev	-0.408125
PM7_Electrophilicity_ev	6.403600689127106
OPENEYE_Name	7-[(1~{R},5~{S})-6-[[(2~{S})-2-[[(2~{S})-2-azaniumylpropanoyl]amino]propanoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
SMILES	c1cc(cc(c1n2c3c(cc(c(n3)N4CC5C(C4)C5NC(=O)C(C)NC(=O)C(C)[NH3+])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]([NH3+])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/h30-32H
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)/p+1/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:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNOOOOO-FFFHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/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;-4.7672,1.1137,0;-6.0013,-.9379,0;-.9751,2.5006,0;-1.7799,1.097,0;-1.9538,2.7056,0;-2.4512,1.8381,0;-2.9539,2.7026,0;-6.6444,.4239,0;-6.5951,-2.2214,0;-5.7058,.7688,0;-5.6564,-1.8765,0;.8707,1.5185,0;2.6125,1.5125,0;-.8675,1.5063,0;-4.7178,-1.5316,0;-4.5965,2.099,0;-5.3609,-.1699,0;2.5983,-1.5053,0;4.3381,-1.5121,0;-3.9991,.4732,0;-6.9867,-.7672,0;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;-3.0422,3.1947,0;-6.8169,.8932,0;-6.472,-.0454,0;-7.1138,.2514,0;-6.7675,-1.7521,0;-6.4226,-2.6907,0;-7.0644,-2.3939,0;-5.8782,1.2381,0;-5.484,-2.3458,0;-4.5454,-2.0009,0;-4.8903,-1.0623,0;-4.9805,2.4192,0;-4.8682,-.2552,0;-4.2485,-1.3592,0;
Duplicates	DB09335_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09335_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09335_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09335_p7.sdf