CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00288 (250)

Formula C₂₈H₃₅FO₇

MW 502.58

InChIKey ILKJAFIWWBXGDU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

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 1

XLogP3 0

XLogP 2.95

logP 3.5238

PSA 99.13

MR 127.74

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -329.10354

PM7_Total_Energy_ev -6444.83678

PM7_Electronic_Energy_ev -65423.53556

PM7_Dipole_Debye 5.33999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.851

PM7_LUMO_Energy_ev -0.529

PM7_COSMO_Area_square_ang 448.24

PM7_COSMO_Volue_cubic_ang 587.71

PM7_Electron_Affinity_ev 0.529

PM7_Ionization_Energy_ev 9.851

PM7_Energy_Gap_ev 9.322

PM7_Global_Hardness_ev 4.661

PM7_Global_Softness_ev 0.21454623471358078

PM7_Chemical_Potential_ev -5.19

PM7_Electronigativity_ev 5.19

PM7_Back_Donation_Energy_ev -1.16525

PM7_Electrophilicity_ev 2.8895194164342417

OPENEYE_Name [2-[(1~{S},2~{S},4~{R},8~{S},9~{S},11~{S},12~{R},13~{S})-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-spiro[5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-diene-6,1'-cyclopentane]-8-yl]-2-oxo-ethyl] acetate

SMILES C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC5C4(OC6(O5)CCCC6)C(=O)COC(=O)C)C)O)F)C

Canonical_SMILES CC(=O)OCC(=O)[C@@]12OC3(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)C=C[C@]21C)F)CCCC3

InChI 1/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3

InChI_3D 1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1

AuxInfo 1/0/N:25,26,27,10,11,8,9,1,12,13,3,2,14,15,28,7,4,5,16,17,19,6,18,20,22,24,23,21,36,31,29,34,30,35,32,33/E:(4,5)(9,10)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;s10;s10;s11;;;s9;s14s16;s14;s15;s3s4;s6s18;s15s17s21;s16s19s20;s12s13;s7;s20;s22;s6;d5;d6;d7;s18s24;s21s24;s19;s7s28;s23;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s34;/rC:;1.5,-.866,0;-.5,-.866,0;1,-1.7321,0;1,0,0;-3.2248,-4.2526,0;-5.8609,-4.4782,0;1.5,-2.5981,0;1,-3.4641,0;-3.618,-7.7711,0;-2.809,-8.3589,0;-3.309,-6.82,0;-2,-7.7711,0;-.191,-5.2812,0;-2,-3.4641,0;0,-3.4641,0;-.5,-4.3301,0;-1,-5.869,0;-1.5,-2.5981,0;0,-1.7321,0;-1.809,-5.2812,0;-1.5,-4.3301,0;-.5,-2.5981,0;-2.309,-6.82,0;-6.7745,-4.885,0;.5,-.866,0;-1,-3.4641,0;-4.1383,-4.6593,0;1.5,.866,0;-3.1203,-3.258,0;-5.7564,-3.4837,0;-1.309,-6.82,0;-2.618,-5.869,0;-3.1445,-1.9995,0;-5.0519,-5.066,0;.5,-2.5981,0;-.25,.433,0;2,-.866,0;-1,-.866,0;1.883,-2.2767,0;1.883,-2.9195,0;1.4698,-3.6351,0;.9132,-3.9565,0;-3.868,-8.2041,0;-4.0748,-7.5677,0;-2.4745,-8.7304,0;-3.1436,-8.7304,0;-3.7981,-6.7161,0;-3.2568,-6.3228,0;-1.5432,-7.5677,0;-1.75,-8.2041,0;.2658,-5.0778,0;.059,-5.7142,0;-2.383,-3.7855,0;-2.383,-3.1427,0;.25,-3.0311,0;-.0027,-4.3824,0;-.5955,-6.1629,0;-1.4132,-2.1057,0;-6.9778,-4.4282,0;-6.5711,-5.3417,0;-7.2312,-5.0883,0;.067,-.616,0;.933,-1.116,0;.75,-.433,0;-1.433,-3.2141,0;-.567,-3.7141,0;-.75,-3.0311,0;-4.3417,-4.2025,0;-3.935,-5.1161,0;-3.2313,-1.5071,0;

Duplicates DB00288

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00288.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00288.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00288.sdf

Formula	C₂₈H₃₅FO₇
MW	502.58
InChIKey	ILKJAFIWWBXGDU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
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	1
XLogP3	0
XLogP	2.95
logP	3.5238
PSA	99.13
MR	127.74
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-329.10354
PM7_Total_Energy_ev	-6444.83678
PM7_Electronic_Energy_ev	-65423.53556
PM7_Dipole_Debye	5.33999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.851
PM7_LUMO_Energy_ev	-0.529
PM7_COSMO_Area_square_ang	448.24
PM7_COSMO_Volue_cubic_ang	587.71
PM7_Electron_Affinity_ev	0.529
PM7_Ionization_Energy_ev	9.851
PM7_Energy_Gap_ev	9.322
PM7_Global_Hardness_ev	4.661
PM7_Global_Softness_ev	0.21454623471358078
PM7_Chemical_Potential_ev	-5.19
PM7_Electronigativity_ev	5.19
PM7_Back_Donation_Energy_ev	-1.16525
PM7_Electrophilicity_ev	2.8895194164342417
OPENEYE_Name	[2-[(1~{S},2~{S},4~{R},8~{S},9~{S},11~{S},12~{R},13~{S})-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-spiro[5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-diene-6,1'-cyclopentane]-8-yl]-2-oxo-ethyl] acetate
SMILES	C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC5C4(OC6(O5)CCCC6)C(=O)COC(=O)C)C)O)F)C
Canonical_SMILES	CC(=O)OCC(=O)[C@@]12OC3(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)C=C[C@]21C)F)CCCC3
InChI	1/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3
InChI_3D	1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1
AuxInfo	1/0/N:25,26,27,10,11,8,9,1,12,13,3,2,14,15,28,7,4,5,16,17,19,6,18,20,22,24,23,21,36,31,29,34,30,35,32,33/E:(4,5)(9,10)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;s10;s10;s11;;;s9;s14s16;s14;s15;s3s4;s6s18;s15s17s21;s16s19s20;s12s13;s7;s20;s22;s6;d5;d6;d7;s18s24;s21s24;s19;s7s28;s23;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s34;/rC:;1.5,-.866,0;-.5,-.866,0;1,-1.7321,0;1,0,0;-3.2248,-4.2526,0;-5.8609,-4.4782,0;1.5,-2.5981,0;1,-3.4641,0;-3.618,-7.7711,0;-2.809,-8.3589,0;-3.309,-6.82,0;-2,-7.7711,0;-.191,-5.2812,0;-2,-3.4641,0;0,-3.4641,0;-.5,-4.3301,0;-1,-5.869,0;-1.5,-2.5981,0;0,-1.7321,0;-1.809,-5.2812,0;-1.5,-4.3301,0;-.5,-2.5981,0;-2.309,-6.82,0;-6.7745,-4.885,0;.5,-.866,0;-1,-3.4641,0;-4.1383,-4.6593,0;1.5,.866,0;-3.1203,-3.258,0;-5.7564,-3.4837,0;-1.309,-6.82,0;-2.618,-5.869,0;-3.1445,-1.9995,0;-5.0519,-5.066,0;.5,-2.5981,0;-.25,.433,0;2,-.866,0;-1,-.866,0;1.883,-2.2767,0;1.883,-2.9195,0;1.4698,-3.6351,0;.9132,-3.9565,0;-3.868,-8.2041,0;-4.0748,-7.5677,0;-2.4745,-8.7304,0;-3.1436,-8.7304,0;-3.7981,-6.7161,0;-3.2568,-6.3228,0;-1.5432,-7.5677,0;-1.75,-8.2041,0;.2658,-5.0778,0;.059,-5.7142,0;-2.383,-3.7855,0;-2.383,-3.1427,0;.25,-3.0311,0;-.0027,-4.3824,0;-.5955,-6.1629,0;-1.4132,-2.1057,0;-6.9778,-4.4282,0;-6.5711,-5.3417,0;-7.2312,-5.0883,0;.067,-.616,0;.933,-1.116,0;.75,-.433,0;-1.433,-3.2141,0;-.567,-3.7141,0;-.75,-3.0311,0;-4.3417,-4.2025,0;-3.935,-5.1161,0;-3.2313,-1.5071,0;
Duplicates	DB00288
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00288.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00288.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00288.sdf