CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11847 (9569)

Formula C₂₉H₂₉F₂N₃O₈

MW 585.56

InChIKey XWFCFMXQTBGXQW-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.53

logP 3.1706

PSA 141.77

MR 152.792

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.92587

PM7_Total_Energy_ev -7804.06139

PM7_Electronic_Energy_ev -68314.01122

PM7_Dipole_Debye 12.34804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.628

PM7_LUMO_Energy_ev -0.786

PM7_COSMO_Area_square_ang 547.98

PM7_COSMO_Volue_cubic_ang 643.19

PM7_Electron_Affinity_ev 0.786

PM7_Ionization_Energy_ev 8.628

PM7_Energy_Gap_ev 7.842

PM7_Global_Hardness_ev 3.921

PM7_Global_Softness_ev 0.2550369803621525

PM7_Chemical_Potential_ev -4.707

PM7_Electronigativity_ev 4.707

PM7_Back_Donation_Energy_ev -0.98025

PM7_Electrophilicity_ev 2.8252804131599083

OPENEYE_Name 1-cyclopropyl-6-fluoro-7-[4-[[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenoxy]methyl]-4-hydroxy-1-piperidyl]-4-oxo-quinoline-3-carboxylic acid

SMILES c1cc(c(cc1N2C(=O)OC(C2)CO)F)OCC3(CCN(CC3)c4cc5c(cc4F)c(=O)c(cn5C6CC6)C(=O)O)O

Canonical_SMILES OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)OCC1(O)CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O

InChI 1/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)/f/h37H

InChI_3D 1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)/t18-/m1/s1

AuxInfo 1/1/N:18,19,1,2,20,21,22,23,5,3,4,24,13,28,29,25,7,26,6,15,11,12,8,9,10,14,17,16,27,41,42,32,30,31,39,33,35,37,34,38,40,36/E:(1,2)(5,6)(7,8)(37,38)/F:18,19,1,2,20,21,22,23,5,3,4,24,13,28,29,25,7,26,6,15,11,12,8,9,10,14,17,16,27,41,42,32,30,31,39,33,37,35,34,38,40,36/E:(1,2)(5,6)(7,8)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d5;d4s6;s4;s2;s3d9;s5d10;;s6;d13s14;;s15;;s18;;;s20;s21;;s18s19;s24;s20s21;s26;s27;s8s13s25;s7s16s24;s9s22s23;d14;d16;d17;s16s26;s17;s27;s28;s10s29;s11;s12;s1;s2;s3;s4;s5;s13;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s28;s29;s29;s37;s38;s39;/rC:-6.2627,4.4973,0;-5.6184,3.7325,0;.8707,-.4993,0;.8707,1.5185,0;-7.5929,3.3832,0;1.7371,0,0;-7.2482,4.3274,0;1.7414,1.0089,0;0,1.0089,0;-5.9631,2.7882,0;;-6.9521,2.6088,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-7.6434,6.066,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-1.7484,3.0115,0;-2.6115,1.5063,0;-.8764,2.5114,0;-1.7395,1.0063,0;-8.8882,5.0264,0;2.6176,3.2625,0;-9.2592,5.9551,0;-2.6115,2.5064,0;-10.238,7.4058,0;-4.3343,2.1991,0;2.6125,1.5125,0;-7.8891,5.095,0;-.8675,1.5063,0;2.5983,-1.5053,0;-6.7152,6.4382,0;4.3381,-1.5121,0;-8.4943,6.5997,0;5.2125,-.017,0;-3.2165,4.1485,0;-10.7973,8.2347,0;-5.3188,2.0234,0;-.8653,-.5013,0;-7.295,1.6694,0;-6.0912,4.967,0;-5.126,3.8195,0;.8712,-.9993,0;.8707,2.0185,0;-8.0856,3.2983,0;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;-2.0717,3.3929,0;-1.4285,3.3957,0;-2.7815,1.0362,0;-3.104,1.5927,0;-.7077,2.9821,0;-.3834,2.428,0;-1.4184,.623,0;-2.0605,.623,0;-8.8024,4.5338,0;-9.3692,4.8901,0;2.1255,3.3511,0;-9.7011,5.7212,0;-10.6524,7.1261,0;-9.8235,7.6854,0;-4.2465,1.7068,0;-4.4221,2.6913,0;5.6441,-.2695,0;-3.7093,4.2334,0;-11.296,8.1998,0;

Duplicates DB11847

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11847.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11847.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11847.sdf

Formula	C₂₉H₂₉F₂N₃O₈
MW	585.56
InChIKey	XWFCFMXQTBGXQW-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.53
logP	3.1706
PSA	141.77
MR	152.792
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.92587
PM7_Total_Energy_ev	-7804.06139
PM7_Electronic_Energy_ev	-68314.01122
PM7_Dipole_Debye	12.34804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.628
PM7_LUMO_Energy_ev	-0.786
PM7_COSMO_Area_square_ang	547.98
PM7_COSMO_Volue_cubic_ang	643.19
PM7_Electron_Affinity_ev	0.786
PM7_Ionization_Energy_ev	8.628
PM7_Energy_Gap_ev	7.842
PM7_Global_Hardness_ev	3.921
PM7_Global_Softness_ev	0.2550369803621525
PM7_Chemical_Potential_ev	-4.707
PM7_Electronigativity_ev	4.707
PM7_Back_Donation_Energy_ev	-0.98025
PM7_Electrophilicity_ev	2.8252804131599083
OPENEYE_Name	1-cyclopropyl-6-fluoro-7-[4-[[2-fluoro-4-[(5~{R})-5-(hydroxymethyl)-2-oxo-oxazolidin-3-yl]phenoxy]methyl]-4-hydroxy-1-piperidyl]-4-oxo-quinoline-3-carboxylic acid
SMILES	c1cc(c(cc1N2C(=O)OC(C2)CO)F)OCC3(CCN(CC3)c4cc5c(cc4F)c(=O)c(cn5C6CC6)C(=O)O)O
Canonical_SMILES	OC[C@@H]1OC(=O)N(C1)c1ccc(c(c1)F)OCC1(O)CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O
InChI	1/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)/f/h37H
InChI_3D	1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)/t18-/m1/s1
AuxInfo	1/1/N:18,19,1,2,20,21,22,23,5,3,4,24,13,28,29,25,7,26,6,15,11,12,8,9,10,14,17,16,27,41,42,32,30,31,39,33,35,37,34,38,40,36/E:(1,2)(5,6)(7,8)(37,38)/F:18,19,1,2,20,21,22,23,5,3,4,24,13,28,29,25,7,26,6,15,11,12,8,9,10,14,17,16,27,41,42,32,30,31,39,33,37,35,34,38,40,36/E:(1,2)(5,6)(7,8)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;s1d5;d4s6;s4;s2;s3d9;s5d10;;s6;d13s14;;s15;;s18;;;s20;s21;;s18s19;s24;s20s21;s26;s27;s8s13s25;s7s16s24;s9s22s23;d14;d16;d17;s16s26;s17;s27;s28;s10s29;s11;s12;s1;s2;s3;s4;s5;s13;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s28;s28;s29;s29;s37;s38;s39;/rC:-6.2627,4.4973,0;-5.6184,3.7325,0;.8707,-.4993,0;.8707,1.5185,0;-7.5929,3.3832,0;1.7371,0,0;-7.2482,4.3274,0;1.7414,1.0089,0;0,1.0089,0;-5.9631,2.7882,0;;-6.9521,2.6088,0;3.4848,1.0014,0;2.6039,-.5053,0;3.4805,-.0073,0;-7.6434,6.066,0;4.3437,-.5122,0;3.6046,3.4343,0;2.9644,4.2025,0;-1.7484,3.0115,0;-2.6115,1.5063,0;-.8764,2.5114,0;-1.7395,1.0063,0;-8.8882,5.0264,0;2.6176,3.2625,0;-9.2592,5.9551,0;-2.6115,2.5064,0;-10.238,7.4058,0;-4.3343,2.1991,0;2.6125,1.5125,0;-7.8891,5.095,0;-.8675,1.5063,0;2.5983,-1.5053,0;-6.7152,6.4382,0;4.3381,-1.5121,0;-8.4943,6.5997,0;5.2125,-.017,0;-3.2165,4.1485,0;-10.7973,8.2347,0;-5.3188,2.0234,0;-.8653,-.5013,0;-7.295,1.6694,0;-6.0912,4.967,0;-5.126,3.8195,0;.8712,-.9993,0;.8707,2.0185,0;-8.0856,3.2983,0;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;-2.0717,3.3929,0;-1.4285,3.3957,0;-2.7815,1.0362,0;-3.104,1.5927,0;-.7077,2.9821,0;-.3834,2.428,0;-1.4184,.623,0;-2.0605,.623,0;-8.8024,4.5338,0;-9.3692,4.8901,0;2.1255,3.3511,0;-9.7011,5.7212,0;-10.6524,7.1261,0;-9.8235,7.6854,0;-4.2465,1.7068,0;-4.4221,2.6913,0;5.6441,-.2695,0;-3.7093,4.2334,0;-11.296,8.1998,0;
Duplicates	DB11847
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11847.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11847.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11847.sdf