CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15821 (12623)

Formula C₂₈H₃₉FO₅

MW 474.61

InChIKey WHZRCUIISKRTJL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 5

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 0

XLogP3 0

XLogP 4.45

logP 4.7679

PSA 80.67

MR 129.684

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.0507

PM7_Total_Energy_ev -5908.58442

PM7_Electronic_Energy_ev -55716.63749

PM7_Dipole_Debye 5.8015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.972

PM7_LUMO_Energy_ev -0.68

PM7_COSMO_Area_square_ang 484.4

PM7_COSMO_Volue_cubic_ang 593.41

PM7_Electron_Affinity_ev 0.68

PM7_Ionization_Energy_ev 9.972

PM7_Energy_Gap_ev 9.292

PM7_Global_Hardness_ev 4.646

PM7_Global_Softness_ev 0.2152389151958674

PM7_Chemical_Potential_ev -5.326

PM7_Electronigativity_ev 5.326

PM7_Back_Donation_Energy_ev -1.1615

PM7_Electrophilicity_ev 3.0527632371932847

OPENEYE_Name [2-[(6~{S},8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},16~{R},17~{S})-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] hexanoate

SMILES C1=CC2(C(=CC1=O)C(CC3C2C(CC4(C3CC(C4C(=O)COC(=O)CCCCC)C)C)O)F)C

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

InChI 1/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3

InChI_3D 1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3/t16-,18+,19+,21+,22+,25-,26-,27+,28+/m1/s1

AuxInfo 1/0/N:23,20,21,22,26,28,27,25,1,3,9,2,8,10,24,16,5,13,14,4,11,17,6,7,12,15,18,19,34,29,32,30,31,33/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;;s4s8;s6;s8;s9s13;s13;s9s12;s10s15;s3s4s15;s10s12s14;s16;s18;s19;;s6;s7;s23;s25;s26s27;d5;d6;d7;s17;s7s24;s11;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;4.1262,7.0115,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;2.6037,-.4989,0;5.2187,3.0279,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;6.6986,4.158,0;.8686,.5076,0;5.2163,2.0206,0;5.8259,11.7137,0;4.4308,5.3064,0;4.4662,7.9519,0;5.486,10.7733,0;4.8061,8.8924,0;5.146,9.8328,0;-.8653,-.5013,0;3.1064,4.1901,0;3.1418,6.8357,0;1.9981,4.1641,0;4.7707,6.2469,0;3.246,-1.2653,0;-.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;5.5408,3.4103,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;6.585,2.428,0;2.1045,2.4317,0;6.2295,4.3311,0;7.1677,3.9849,0;6.8717,4.6271,0;.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;6.2961,11.5438,0;5.3557,11.8837,0;5.9959,12.184,0;3.9606,5.4764,0;4.901,5.1365,0;3.9959,8.1219,0;4.9364,7.782,0;5.0157,10.9433,0;5.9562,10.6033,0;4.3359,9.0624,0;5.2763,8.7224,0;4.6758,10.0028,0;5.6163,9.6629,0;1.5057,4.2509,0;

Duplicates DB15821

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15821.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15821.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15821.sdf

Formula	C₂₈H₃₉FO₅
MW	474.61
InChIKey	WHZRCUIISKRTJL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	5
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	0
XLogP3	0
XLogP	4.45
logP	4.7679
PSA	80.67
MR	129.684
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.0507
PM7_Total_Energy_ev	-5908.58442
PM7_Electronic_Energy_ev	-55716.63749
PM7_Dipole_Debye	5.8015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.972
PM7_LUMO_Energy_ev	-0.68
PM7_COSMO_Area_square_ang	484.4
PM7_COSMO_Volue_cubic_ang	593.41
PM7_Electron_Affinity_ev	0.68
PM7_Ionization_Energy_ev	9.972
PM7_Energy_Gap_ev	9.292
PM7_Global_Hardness_ev	4.646
PM7_Global_Softness_ev	0.2152389151958674
PM7_Chemical_Potential_ev	-5.326
PM7_Electronigativity_ev	5.326
PM7_Back_Donation_Energy_ev	-1.1615
PM7_Electrophilicity_ev	3.0527632371932847
OPENEYE_Name	[2-[(6~{S},8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},16~{R},17~{S})-6-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] hexanoate
SMILES	C1=CC2(C(=CC1=O)C(CC3C2C(CC4(C3CC(C4C(=O)COC(=O)CCCCC)C)C)O)F)C
Canonical_SMILES	CCCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F
InChI	1/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3
InChI_3D	1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3/t16-,18+,19+,21+,22+,25-,26-,27+,28+/m1/s1
AuxInfo	1/0/N:23,20,21,22,26,28,27,25,1,3,9,2,8,10,24,16,5,13,14,4,11,17,6,7,12,15,18,19,34,29,32,30,31,33/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;;s4s8;s6;s8;s9s13;s13;s9s12;s10s15;s3s4s15;s10s12s14;s16;s18;s19;;s6;s7;s23;s25;s26s27;d5;d6;d7;s17;s7s24;s11;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s32;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;4.1262,7.0115,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;2.6037,-.4989,0;5.2187,3.0279,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;6.6986,4.158,0;.8686,.5076,0;5.2163,2.0206,0;5.8259,11.7137,0;4.4308,5.3064,0;4.4662,7.9519,0;5.486,10.7733,0;4.8061,8.8924,0;5.146,9.8328,0;-.8653,-.5013,0;3.1064,4.1901,0;3.1418,6.8357,0;1.9981,4.1641,0;4.7707,6.2469,0;3.246,-1.2653,0;-.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;5.5408,3.4103,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;6.585,2.428,0;2.1045,2.4317,0;6.2295,4.3311,0;7.1677,3.9849,0;6.8717,4.6271,0;.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;6.2961,11.5438,0;5.3557,11.8837,0;5.9959,12.184,0;3.9606,5.4764,0;4.901,5.1365,0;3.9959,8.1219,0;4.9364,7.782,0;5.0157,10.9433,0;5.9562,10.6033,0;4.3359,9.0624,0;5.2763,8.7224,0;4.6758,10.0028,0;5.6163,9.6629,0;1.5057,4.2509,0;
Duplicates	DB15821
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15821.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15821.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15821.sdf