CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15282 (12359)

Formula C₂₅H₂₉FO₅

MW 428.5

InChIKey VJKRBRUNEOHPBS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 6

Number_Bonds 65

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.15

logP 4.7227

PSA 65.74

MR 111.169

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.70464

PM7_Total_Energy_ev -5403.48745

PM7_Electronic_Energy_ev -49785.64874

PM7_Dipole_Debye 1.04397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.626

PM7_LUMO_Energy_ev -0.131

PM7_COSMO_Area_square_ang 395.06

PM7_COSMO_Volue_cubic_ang 506.95

PM7_Electron_Affinity_ev 0.131

PM7_Ionization_Energy_ev 9.626

PM7_Energy_Gap_ev 9.495

PM7_Global_Hardness_ev 4.7475

PM7_Global_Softness_ev 0.210637177461822

PM7_Chemical_Potential_ev -4.8785

PM7_Electronigativity_ev 4.8785

PM7_Back_Donation_Energy_ev -1.186875

PM7_Electrophilicity_ev 2.506557372301211

OPENEYE_Name (1~{R},2~{S},4~{R},6~{R},8~{S},9~{S},12~{S},13~{R})-8-(2-fluoroacetyl)-6-(2-furyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-16-one

SMILES c1cc(oc1)C2OC3CC4C5CCC6=CC(=O)CCC6C5CCC4(C3(O2)C(=O)CF)C

Canonical_SMILES FCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CCC1=CC(=O)CC[C@H]21)c1ccco1

InChI 1/C25H29FO5/c1-24-9-8-17-16-7-5-15(27)11-14(16)4-6-18(17)19(24)12-22-25(24,21(28)13-26)31-23(30-22)20-3-2-10-29-20/h2-3,10-11,16-19,22-23H,4-9,12-13H2,1H3

InChI_3D 1S/C25H29FO5/c1-24-9-8-17-16-7-5-15(27)11-14(16)4-6-18(17)19(24)12-22-25(24,21(28)13-26)31-23(30-22)20-3-2-10-29-20/h2-3,10-11,16-19,22-23H,4-9,12-13H2,1H3/t16-,17+,18+,19-,22+,23+,24-,25+/m0/s1

AuxInfo 1/0/N:24,1,2,9,10,11,12,13,14,3,5,15,25,6,7,17,19,18,20,4,8,21,16,23,22,31,26,27,28,29,30/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;s5;;s6;s7;s9;s10;;s13;;s4;s6s12;s11;s13s17s18;s15s18;s15;s8s21;s14s20s22;s23;s8;d7;d8;s3s4;s16s21;s16s22;s25;s1;s2;s3;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;/rC:7.8795,5.7236,0;7.9828,4.7275,0;6.9012,5.9304,0;7.0682,4.3192,0;.8679,-.4977,0;1.7371,0,0;;4.2744,4.2502,0;2.6038,-.4989,0;0,1.0111,0;3.4748,.0023,0;.8679,1.5136,0;2.5967,2.5197,0;3.4743,3.0237,0;5.311,1.1991,0;6.8602,3.3411,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5124,0;4.3477,1.5085,0;5.899,2.0186,0;5.3053,2.836,0;4.3442,2.5202,0;4.4476,3.5148,0;4.6797,5.1643,0;-.8653,-.5013,0;3.2801,4.1441,0;6.3968,5.0665,0;6.86,2.3306,0;5.8993,3.6533,0;3.7656,5.5696,0;8.2512,6.0582,0;8.4157,4.4774,0;6.6987,6.3876,0;.8677,-.9977,0;2.925,-.8821,0;2.2826,-.882,0;-.4924,.9241,0;-.1714,1.4808,0;3.9673,.0885,0;3.6452,-.4678,0;.547,1.897,0;1.1907,1.8955,0;2.1045,2.4318,0;2.4257,2.9896,0;3.1536,3.4073,0;3.7963,3.4062,0;5.7453,.9513,0;5.1096,.7415,0;7.3575,3.2888,0;1.3022,.7566,0;3.0427,.7574,0;3.0337,1.7633,0;3.9145,1.7581,0;6.194,1.6149,0;3.9503,3.5665,0;4.9449,3.4631,0;4.4993,4.0122,0;5.1368,4.9617,0;4.8824,5.6214,0;

Duplicates DB15282

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15282.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15282.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15282.sdf

Formula	C₂₅H₂₉FO₅
MW	428.5
InChIKey	VJKRBRUNEOHPBS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	6
Number_Bonds	65
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.15
logP	4.7227
PSA	65.74
MR	111.169
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.70464
PM7_Total_Energy_ev	-5403.48745
PM7_Electronic_Energy_ev	-49785.64874
PM7_Dipole_Debye	1.04397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.626
PM7_LUMO_Energy_ev	-0.131
PM7_COSMO_Area_square_ang	395.06
PM7_COSMO_Volue_cubic_ang	506.95
PM7_Electron_Affinity_ev	0.131
PM7_Ionization_Energy_ev	9.626
PM7_Energy_Gap_ev	9.495
PM7_Global_Hardness_ev	4.7475
PM7_Global_Softness_ev	0.210637177461822
PM7_Chemical_Potential_ev	-4.8785
PM7_Electronigativity_ev	4.8785
PM7_Back_Donation_Energy_ev	-1.186875
PM7_Electrophilicity_ev	2.506557372301211
OPENEYE_Name	(1~{R},2~{S},4~{R},6~{R},8~{S},9~{S},12~{S},13~{R})-8-(2-fluoroacetyl)-6-(2-furyl)-9-methyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-16-one
SMILES	c1cc(oc1)C2OC3CC4C5CCC6=CC(=O)CCC6C5CCC4(C3(O2)C(=O)CF)C
Canonical_SMILES	FCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@@H]1[C@]2(C)CC[C@H]2[C@H]1CCC1=CC(=O)CC[C@H]21)c1ccco1
InChI	1/C25H29FO5/c1-24-9-8-17-16-7-5-15(27)11-14(16)4-6-18(17)19(24)12-22-25(24,21(28)13-26)31-23(30-22)20-3-2-10-29-20/h2-3,10-11,16-19,22-23H,4-9,12-13H2,1H3
InChI_3D	1S/C25H29FO5/c1-24-9-8-17-16-7-5-15(27)11-14(16)4-6-18(17)19(24)12-22-25(24,21(28)13-26)31-23(30-22)20-3-2-10-29-20/h2-3,10-11,16-19,22-23H,4-9,12-13H2,1H3/t16-,17+,18+,19-,22+,23+,24-,25+/m0/s1
AuxInfo	1/0/N:24,1,2,9,10,11,12,13,14,3,5,15,25,6,7,17,19,18,20,4,8,21,16,23,22,31,26,27,28,29,30/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;d2;;d5;s5;;s6;s7;s9;s10;;s13;;s4;s6s12;s11;s13s17s18;s15s18;s15;s8s21;s14s20s22;s23;s8;d7;d8;s3s4;s16s21;s16s22;s25;s1;s2;s3;s5;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;/rC:7.8795,5.7236,0;7.9828,4.7275,0;6.9012,5.9304,0;7.0682,4.3192,0;.8679,-.4977,0;1.7371,0,0;;4.2744,4.2502,0;2.6038,-.4989,0;0,1.0111,0;3.4748,.0023,0;.8679,1.5136,0;2.5967,2.5197,0;3.4743,3.0237,0;5.311,1.1991,0;6.8602,3.3411,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5124,0;4.3477,1.5085,0;5.899,2.0186,0;5.3053,2.836,0;4.3442,2.5202,0;4.4476,3.5148,0;4.6797,5.1643,0;-.8653,-.5013,0;3.2801,4.1441,0;6.3968,5.0665,0;6.86,2.3306,0;5.8993,3.6533,0;3.7656,5.5696,0;8.2512,6.0582,0;8.4157,4.4774,0;6.6987,6.3876,0;.8677,-.9977,0;2.925,-.8821,0;2.2826,-.882,0;-.4924,.9241,0;-.1714,1.4808,0;3.9673,.0885,0;3.6452,-.4678,0;.547,1.897,0;1.1907,1.8955,0;2.1045,2.4318,0;2.4257,2.9896,0;3.1536,3.4073,0;3.7963,3.4062,0;5.7453,.9513,0;5.1096,.7415,0;7.3575,3.2888,0;1.3022,.7566,0;3.0427,.7574,0;3.0337,1.7633,0;3.9145,1.7581,0;6.194,1.6149,0;3.9503,3.5665,0;4.9449,3.4631,0;4.4993,4.0122,0;5.1368,4.9617,0;4.8824,5.6214,0;
Duplicates	DB15282
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15282.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15282.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15282.sdf