CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01047 (1224)

Formula C₂₆H₃₂F₂O₇

MW 494.53

InChIKey WJOHZNCJWYWUJD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 2.9376

PSA 99.13

MR 120.291

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -376.01148

PM7_Total_Energy_ev -6624.23151

PM7_Electronic_Energy_ev -63800.22294

PM7_Dipole_Debye 6.33185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.007

PM7_LUMO_Energy_ev -0.738

PM7_COSMO_Area_square_ang 434.79

PM7_COSMO_Volue_cubic_ang 569.11

PM7_Electron_Affinity_ev 0.738

PM7_Ionization_Energy_ev 10.007

PM7_Energy_Gap_ev 9.269

PM7_Global_Hardness_ev 4.6345

PM7_Global_Softness_ev 0.21577300679684971

PM7_Chemical_Potential_ev -5.3725

PM7_Electronigativity_ev 5.3725

PM7_Back_Donation_Energy_ev -1.158625

PM7_Electrophilicity_ev 3.1140097367569317

OPENEYE_Name [2-[(1~{S},2~{S},4~{R},8~{S},9~{S},11~{S},12~{R},13~{S},19~{S})-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxo-ethyl] acetate

SMILES C1=CC2(C(=CC1=O)C(CC3C2(C(CC4(C3CC5C4(OC(O5)(C)C)C(=O)COC(=O)C)C)O)F)F)C

Canonical_SMILES CC(=O)OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)F)(C)C

InChI 1/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3

InChI_3D 1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1

AuxInfo 1/0/N:21,24,25,22,23,1,3,2,8,9,10,26,7,5,13,12,4,11,15,6,14,20,16,18,19,17,34,35,29,27,32,28,33,30,31/E:(2,3)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;;s4s8;s8;s9s12;s9;s10;s3s4;s6s14;s10s13s17;s12s15s16;;s7;s16;s18;s20;s20;s6;d5;d6;d7;s14s20;s17s20;s15;s7s26;s11;s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s32;/rC:0,1.0111,0;.8679,-.4977,0;.8679,1.5136,0;1.7371,0,0;;4.2744,4.2502,0;4.496,6.8866,0;3.4748,.0023,0;5.311,1.1991,0;3.4743,3.0237,0;2.6038,-.4989,0;3.4759,1.0071,0;4.3477,1.5085,0;5.899,2.0186,0;2.5967,2.5197,0;1.7358,1.0056,0;5.3053,2.836,0;4.3442,2.5202,0;2.6012,1.5124,0;6.8602,3.3411,0;4.9013,7.8008,0;.8686,.5076,0;4.4476,3.5148,0;7.0682,4.3192,0;8.6006,3.158,0;4.6797,5.1643,0;-.8653,-.5013,0;3.2801,4.1441,0;3.5016,6.7805,0;6.86,2.3306,0;5.8993,3.6533,0;1.9982,4.1642,0;5.085,6.0785,0;3.2462,-1.2653,0;2.6042,.5124,0;-.4332,1.2608,0;.8677,-.9977,0;.8691,2.0136,0;3.9673,.0885,0;3.6452,-.4678,0;5.7453,.9513,0;5.1096,.7415,0;3.1536,3.4073,0;3.7963,3.4062,0;2.2826,-.882,0;3.0427,.7574,0;3.9145,1.7581,0;6.194,1.6149,0;2.1045,2.4318,0;4.4442,8.0035,0;5.3584,7.5982,0;5.1039,8.2579,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;3.9503,3.5665,0;4.9449,3.4631,0;4.4993,4.0122,0;6.5791,4.4232,0;7.5572,4.2153,0;7.1722,4.8083,0;8.6529,3.6552,0;8.5483,2.6607,0;9.0978,3.1056,0;4.2227,5.367,0;5.1368,4.9617,0;1.5058,4.251,0;

Duplicates DB01047

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01047.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01047.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01047.sdf

Formula	C₂₆H₃₂F₂O₇
MW	494.53
InChIKey	WJOHZNCJWYWUJD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	2.9376
PSA	99.13
MR	120.291
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-376.01148
PM7_Total_Energy_ev	-6624.23151
PM7_Electronic_Energy_ev	-63800.22294
PM7_Dipole_Debye	6.33185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.007
PM7_LUMO_Energy_ev	-0.738
PM7_COSMO_Area_square_ang	434.79
PM7_COSMO_Volue_cubic_ang	569.11
PM7_Electron_Affinity_ev	0.738
PM7_Ionization_Energy_ev	10.007
PM7_Energy_Gap_ev	9.269
PM7_Global_Hardness_ev	4.6345
PM7_Global_Softness_ev	0.21577300679684971
PM7_Chemical_Potential_ev	-5.3725
PM7_Electronigativity_ev	5.3725
PM7_Back_Donation_Energy_ev	-1.158625
PM7_Electrophilicity_ev	3.1140097367569317
OPENEYE_Name	[2-[(1~{S},2~{S},4~{R},8~{S},9~{S},11~{S},12~{R},13~{S},19~{S})-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-8-yl]-2-oxo-ethyl] acetate
SMILES	C1=CC2(C(=CC1=O)C(CC3C2(C(CC4(C3CC5C4(OC(O5)(C)C)C(=O)COC(=O)C)C)O)F)F)C
Canonical_SMILES	CC(=O)OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)F)(C)C
InChI	1/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3
InChI_3D	1S/C26H32F2O7/c1-13(29)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(27)17-8-14(30)6-7-23(17,4)25(16,28)19(31)11-24(15,26)5/h6-8,15-16,18-19,21,31H,9-12H2,1-5H3/t15-,16-,18-,19-,21+,23-,24-,25-,26+/m0/s1
AuxInfo	1/0/N:21,24,25,22,23,1,3,2,8,9,10,26,7,5,13,12,4,11,15,6,14,20,16,18,19,17,34,35,29,27,32,28,33,30,31/E:(2,3)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;;s4s8;s8;s9s12;s9;s10;s3s4;s6s14;s10s13s17;s12s15s16;;s7;s16;s18;s20;s20;s6;d5;d6;d7;s14s20;s17s20;s15;s7s26;s11;s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s32;/rC:0,1.0111,0;.8679,-.4977,0;.8679,1.5136,0;1.7371,0,0;;4.2744,4.2502,0;4.496,6.8866,0;3.4748,.0023,0;5.311,1.1991,0;3.4743,3.0237,0;2.6038,-.4989,0;3.4759,1.0071,0;4.3477,1.5085,0;5.899,2.0186,0;2.5967,2.5197,0;1.7358,1.0056,0;5.3053,2.836,0;4.3442,2.5202,0;2.6012,1.5124,0;6.8602,3.3411,0;4.9013,7.8008,0;.8686,.5076,0;4.4476,3.5148,0;7.0682,4.3192,0;8.6006,3.158,0;4.6797,5.1643,0;-.8653,-.5013,0;3.2801,4.1441,0;3.5016,6.7805,0;6.86,2.3306,0;5.8993,3.6533,0;1.9982,4.1642,0;5.085,6.0785,0;3.2462,-1.2653,0;2.6042,.5124,0;-.4332,1.2608,0;.8677,-.9977,0;.8691,2.0136,0;3.9673,.0885,0;3.6452,-.4678,0;5.7453,.9513,0;5.1096,.7415,0;3.1536,3.4073,0;3.7963,3.4062,0;2.2826,-.882,0;3.0427,.7574,0;3.9145,1.7581,0;6.194,1.6149,0;2.1045,2.4318,0;4.4442,8.0035,0;5.3584,7.5982,0;5.1039,8.2579,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;3.9503,3.5665,0;4.9449,3.4631,0;4.4993,4.0122,0;6.5791,4.4232,0;7.5572,4.2153,0;7.1722,4.8083,0;8.6529,3.6552,0;8.5483,2.6607,0;9.0978,3.1056,0;4.2227,5.367,0;5.1368,4.9617,0;1.5058,4.251,0;
Duplicates	DB01047
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01047.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01047.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01047.sdf