CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00588 (644)

Formula C₂₅H₃₁F₃O₅S

MW 500.58

InChIKey WMWTYOKRWGGJOA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 3.92

logP 4.43

PSA 105.97

MR 123.032

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.32337

PM7_Total_Energy_ev -6539.21513

PM7_Electronic_Energy_ev -61359.45986

PM7_Dipole_Debye 3.519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev -1.125

PM7_COSMO_Area_square_ang 425.3

PM7_COSMO_Volue_cubic_ang 568.28

PM7_Electron_Affinity_ev 1.125

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 8.421

PM7_Global_Hardness_ev 4.2105

PM7_Global_Softness_ev 0.2375014843842774

PM7_Chemical_Potential_ev -5.3355

PM7_Electronigativity_ev 5.3355

PM7_Back_Donation_Energy_ev -1.052625

PM7_Electrophilicity_ev 3.3805439080869255

OPENEYE_Name [(6~{S},8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{R})-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

SMILES C1=CC2(C(=CC1=O)C(CC3C2(C(CC4(C3CC(C4(C(=O)SCF)OC(=O)CC)C)C)O)F)F)C

Canonical_SMILES FCSC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F

InChI 1/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3

InChI_3D 1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1

AuxInfo 1/0/N:23,20,21,22,24,1,3,9,2,8,10,25,14,5,13,12,4,11,15,7,6,16,18,19,17,33,31,32,26,29,28,27,30,34/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;;s4s8;s8;s9s12;s9;s10;s3s4;s6s14;s10s13s17;s12s15s16;s14;s16;s18;;s7s23;;d5;d6;d7;s15;s7s17;s11;s19;s25;s6s25;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;6.0059,5.3067,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;2.6037,-.4989,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;7.8153,2.2074,0;.8686,.5076,0;5.2163,2.0206,0;7.2944,6.8363,0;6.6501,6.0715,0;2.4619,4.9548,0;-.8653,-.5013,0;4.4308,5.3064,0;5.0214,5.4822,0;1.6123,2.3437,0;6.3461,4.3663,0;3.246,-1.2653,0;2.6042,.5123,0;1.8175,5.7194,0;3.1064,4.1901,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;2.2824,-.882,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;2.4257,2.9894,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;6.912,7.1584,0;7.6768,6.5142,0;7.6165,7.2187,0;6.2677,6.3936,0;7.0325,5.7494,0;2.8442,5.277,0;2.0796,4.6325,0;1.29,2.726,0;

Duplicates DB00588

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00588.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00588.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00588.sdf

Formula	C₂₅H₃₁F₃O₅S
MW	500.58
InChIKey	WMWTYOKRWGGJOA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	3.92
logP	4.43
PSA	105.97
MR	123.032
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.32337
PM7_Total_Energy_ev	-6539.21513
PM7_Electronic_Energy_ev	-61359.45986
PM7_Dipole_Debye	3.519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	-1.125
PM7_COSMO_Area_square_ang	425.3
PM7_COSMO_Volue_cubic_ang	568.28
PM7_Electron_Affinity_ev	1.125
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	8.421
PM7_Global_Hardness_ev	4.2105
PM7_Global_Softness_ev	0.2375014843842774
PM7_Chemical_Potential_ev	-5.3355
PM7_Electronigativity_ev	5.3355
PM7_Back_Donation_Energy_ev	-1.052625
PM7_Electrophilicity_ev	3.3805439080869255
OPENEYE_Name	[(6~{S},8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{R})-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
SMILES	C1=CC2(C(=CC1=O)C(CC3C2(C(CC4(C3CC(C4(C(=O)SCF)OC(=O)CC)C)C)O)F)F)C
Canonical_SMILES	FCSC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F
InChI	1/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3
InChI_3D	1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1
AuxInfo	1/0/N:23,20,21,22,24,1,3,9,2,8,10,25,14,5,13,12,4,11,15,7,6,16,18,19,17,33,31,32,26,29,28,27,30,34/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;;s4s8;s8;s9s12;s9;s10;s3s4;s6s14;s10s13s17;s12s15s16;s14;s16;s18;;s7s23;;d5;d6;d7;s15;s7s17;s11;s19;s25;s6s25;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s29;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;6.0059,5.3067,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;2.6037,-.4989,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;7.8153,2.2074,0;.8686,.5076,0;5.2163,2.0206,0;7.2944,6.8363,0;6.6501,6.0715,0;2.4619,4.9548,0;-.8653,-.5013,0;4.4308,5.3064,0;5.0214,5.4822,0;1.6123,2.3437,0;6.3461,4.3663,0;3.246,-1.2653,0;2.6042,.5123,0;1.8175,5.7194,0;3.1064,4.1901,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;2.2824,-.882,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;2.4257,2.9894,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;6.912,7.1584,0;7.6768,6.5142,0;7.6165,7.2187,0;6.2677,6.3936,0;7.0325,5.7494,0;2.8442,5.277,0;2.0796,4.6325,0;1.29,2.726,0;
Duplicates	DB00588
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00588.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00588.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00588.sdf