CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06630 (5967)

Formula C₃₀H₂₅F₁₀NO₃

MW 637.53

InChIKey MZZLGJHLQGUVPN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 9.21

logP 9.701

PSA 38.77

MR 142.966

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -583.57851

PM7_Total_Energy_ev -9752.85642

PM7_Electronic_Energy_ev -85278.53836

PM7_Dipole_Debye 7.45218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.588

PM7_LUMO_Energy_ev -1.549

PM7_COSMO_Area_square_ang 535.62

PM7_COSMO_Volue_cubic_ang 689.89

PM7_Electron_Affinity_ev 1.549

PM7_Ionization_Energy_ev 9.588

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -5.5685

PM7_Electronigativity_ev 5.5685

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 3.8572200833436994

OPENEYE_Name (4~{S},5~{R})-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-5-isopropyl-2-methoxy-phenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-oxazolidin-2-one

SMILES c1cc(cc(c1c2cc(c(cc2OC)F)C(C)C)CN3C(=O)OC(C3C)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C(F)(F)F

Canonical_SMILES COc1cc(F)c(cc1c1ccc(cc1CN1C(=O)O[C@@H]([C@@H]1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(C)C

InChI 1/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3

InChI_3D 1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1

AuxInfo 1/0/N:23,24,22,25,2,1,4,5,6,7,3,8,26,27,21,11,16,12,14,15,9,13,10,18,17,20,19,28,29,30,35,36,37,38,39,40,41,42,43,44,31,32,34,33/E:(1,2)(7,8)(19,20)(29,30)(32,33,34)(35,36,37,38,39,40)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;s1;d3s9;d4s5;s2d6;s3;s4d7;d5s7;s6d9;d8s10;s8d13;;s11;s20;s21;;;;s16;s13s23s24;s12;s14;s15;s19s21s26;d19;s19s20;s17s25;s18;s28;s28;s28;s29;s29;s29;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;/rC:3.7654,-2.3353,0;3.3549,-3.2472,0;2.9991,.2003,0;-.6861,3.3337,0;-2.1888,2.4663,0;1.7707,-2.5396,0;-2.1887,4.2013,0;4.9938,.4047,0;3.1755,-1.5214,0;3.5859,-.6095,0;-1.1836,2.4662,0;2.3606,-3.3535,0;3.4117,1.1169,0;-1.1835,4.2012,0;-2.6965,3.3338,0;2.1751,-1.6194,0;4.5812,-.5119,0;4.4112,1.2237,0;1.3131,.9519,0;-.3065,.9519,0;;.1814,-1.7406,0;3.1944,3.1207,0;1.7979,3.3435,0;6.1596,-1.2252,0;1.5883,-.8097,0;2.3847,2.5338,0;1.9541,-4.2671,0;-.6822,5.0665,0;-3.6965,3.3339,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;5.1645,-1.3242,0;4.8216,2.1356,0;1.0404,-3.8607,0;2.8678,-4.6736,0;1.5477,-5.1808,0;-1.5475,5.5678,0;.183,4.5652,0;-.1809,5.9318,0;-3.6965,2.3339,0;-3.6964,4.3339,0;-4.6965,3.3339,0;4.2628,-2.2843,0;3.6484,-3.652,0;2.5017,.1493,0;-.1861,3.3337,0;-2.4376,2.0325,0;1.2735,-2.5927,0;-2.4374,4.635,0;5.4914,.4535,0;-.7634,.7488,0;-.4893,-.1031,0;.6787,-1.6888,0;-.3159,-1.7924,0;.2332,-2.2379,0;2.901,3.5255,0;3.4878,2.7158,0;3.5992,3.4141,0;1.393,3.0501,0;2.2027,3.6369,0;1.5044,3.7484,0;6.1101,-.7276,0;6.2091,-1.7227,0;6.6571,-1.1757,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.9799,2.2404,0;

Duplicates DB06630

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06630.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06630.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06630.sdf

Formula	C₃₀H₂₅F₁₀NO₃
MW	637.53
InChIKey	MZZLGJHLQGUVPN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	9.21
logP	9.701
PSA	38.77
MR	142.966
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-583.57851
PM7_Total_Energy_ev	-9752.85642
PM7_Electronic_Energy_ev	-85278.53836
PM7_Dipole_Debye	7.45218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.588
PM7_LUMO_Energy_ev	-1.549
PM7_COSMO_Area_square_ang	535.62
PM7_COSMO_Volue_cubic_ang	689.89
PM7_Electron_Affinity_ev	1.549
PM7_Ionization_Energy_ev	9.588
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-5.5685
PM7_Electronigativity_ev	5.5685
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	3.8572200833436994
OPENEYE_Name	(4~{S},5~{R})-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-5-isopropyl-2-methoxy-phenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-oxazolidin-2-one
SMILES	c1cc(cc(c1c2cc(c(cc2OC)F)C(C)C)CN3C(=O)OC(C3C)c4cc(cc(c4)C(F)(F)F)C(F)(F)F)C(F)(F)F
Canonical_SMILES	COc1cc(F)c(cc1c1ccc(cc1CN1C(=O)O[C@@H]([C@@H]1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(C)C
InChI	1/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3
InChI_3D	1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1
AuxInfo	1/0/N:23,24,22,25,2,1,4,5,6,7,3,8,26,27,21,11,16,12,14,15,9,13,10,18,17,20,19,28,29,30,35,36,37,38,39,40,41,42,43,44,31,32,34,33/E:(1,2)(7,8)(19,20)(29,30)(32,33,34)(35,36,37,38,39,40)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFFFFFFFFFFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;;;s1;d3s9;d4s5;s2d6;s3;s4d7;d5s7;s6d9;d8s10;s8d13;;s11;s20;s21;;;;s16;s13s23s24;s12;s14;s15;s19s21s26;d19;s19s20;s17s25;s18;s28;s28;s28;s29;s29;s29;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;/rC:3.7654,-2.3353,0;3.3549,-3.2472,0;2.9991,.2003,0;-.6861,3.3337,0;-2.1888,2.4663,0;1.7707,-2.5396,0;-2.1887,4.2013,0;4.9938,.4047,0;3.1755,-1.5214,0;3.5859,-.6095,0;-1.1836,2.4662,0;2.3606,-3.3535,0;3.4117,1.1169,0;-1.1835,4.2012,0;-2.6965,3.3338,0;2.1751,-1.6194,0;4.5812,-.5119,0;4.4112,1.2237,0;1.3131,.9519,0;-.3065,.9519,0;;.1814,-1.7406,0;3.1944,3.1207,0;1.7979,3.3435,0;6.1596,-1.2252,0;1.5883,-.8097,0;2.3847,2.5338,0;1.9541,-4.2671,0;-.6822,5.0665,0;-3.6965,3.3339,0;1.0014,0,0;2.2646,1.2597,0;.5007,1.5426,0;5.1645,-1.3242,0;4.8216,2.1356,0;1.0404,-3.8607,0;2.8678,-4.6736,0;1.5477,-5.1808,0;-1.5475,5.5678,0;.183,4.5652,0;-.1809,5.9318,0;-3.6965,2.3339,0;-3.6964,4.3339,0;-4.6965,3.3339,0;4.2628,-2.2843,0;3.6484,-3.652,0;2.5017,.1493,0;-.1861,3.3337,0;-2.4376,2.0325,0;1.2735,-2.5927,0;-2.4374,4.635,0;5.4914,.4535,0;-.7634,.7488,0;-.4893,-.1031,0;.6787,-1.6888,0;-.3159,-1.7924,0;.2332,-2.2379,0;2.901,3.5255,0;3.4878,2.7158,0;3.5992,3.4141,0;1.393,3.0501,0;2.2027,3.6369,0;1.5044,3.7484,0;6.1101,-.7276,0;6.2091,-1.7227,0;6.6571,-1.1757,0;1.1834,-1.1031,0;1.9931,-.5163,0;1.9799,2.2404,0;
Duplicates	DB06630
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06630.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06630.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06630.sdf