CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01185 (1389)

Formula C₂₀H₂₉FO₃

MW 336.45

InChIKey YLRFCQOZQXIBAB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.07

logP 3.3322

PSA 57.53

MR 91.4546

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.8542

PM7_Total_Energy_ev -4200.75941

PM7_Electronic_Energy_ev -36569.78186

PM7_Dipole_Debye 5.45572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.753

PM7_LUMO_Energy_ev 0.002

PM7_COSMO_Area_square_ang 319.19

PM7_COSMO_Volue_cubic_ang 414

PM7_Electron_Affinity_ev -0.002

PM7_Ionization_Energy_ev 9.753

PM7_Energy_Gap_ev 9.755

PM7_Global_Hardness_ev 4.8775

PM7_Global_Softness_ev 0.20502306509482318

PM7_Chemical_Potential_ev -4.8755

PM7_Electronigativity_ev 4.8755

PM7_Back_Donation_Energy_ev -1.219375

PM7_Electrophilicity_ev 2.4367504100461304

OPENEYE_Name (8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},17~{S})-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

SMILES C1=C2CCC3C4CCC(C4(CC(C3(C2(CCC1=O)C)F)O)C)(C)O

Canonical_SMILES O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@]2(C)O)C)C

InChI 1/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3

InChI_3D 1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1

AuxInfo 1/0/N:18,19,20,4,6,5,8,7,9,1,10,2,3,12,11,13,14,15,17,16,24,21,22,23/rA:53cCCCCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;s5;;s8;;s6;s8s11;s10;s2s7;s10s12;s11s13s14;s9s15;s14;s15;s17;d3;s13;s17;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;2.6012,1.5123,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;4.0908,4.366,0;-.8653,-.5013,0;1.9981,4.1641,0;6.3461,4.3663,0;2.6042,.5123,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;3.7085,4.0437,0;4.4732,4.6882,0;3.7686,4.7483,0;1.5057,4.2509,0;6.176,4.8365,0;

Duplicates DB01185

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01185.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01185.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01185.sdf

Formula	C₂₀H₂₉FO₃
MW	336.45
InChIKey	YLRFCQOZQXIBAB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.07
logP	3.3322
PSA	57.53
MR	91.4546
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.8542
PM7_Total_Energy_ev	-4200.75941
PM7_Electronic_Energy_ev	-36569.78186
PM7_Dipole_Debye	5.45572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.753
PM7_LUMO_Energy_ev	0.002
PM7_COSMO_Area_square_ang	319.19
PM7_COSMO_Volue_cubic_ang	414
PM7_Electron_Affinity_ev	-0.002
PM7_Ionization_Energy_ev	9.753
PM7_Energy_Gap_ev	9.755
PM7_Global_Hardness_ev	4.8775
PM7_Global_Softness_ev	0.20502306509482318
PM7_Chemical_Potential_ev	-4.8755
PM7_Electronigativity_ev	4.8755
PM7_Back_Donation_Energy_ev	-1.219375
PM7_Electrophilicity_ev	2.4367504100461304
OPENEYE_Name	(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},17~{S})-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=C2CCC3C4CCC(C4(CC(C3(C2(CCC1=O)C)F)O)C)(C)O
Canonical_SMILES	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@]2(C)O)C)C
InChI	1/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3
InChI_3D	1S/C20H29FO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-16,23-24H,4-9,11H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1
AuxInfo	1/0/N:18,19,20,4,6,5,8,7,9,1,10,2,3,12,11,13,14,15,17,16,24,21,22,23/rA:53cCCCCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;s5;;s8;;s6;s8s11;s10;s2s7;s10s12;s11s13s14;s9s15;s14;s15;s17;d3;s13;s17;s16;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s23;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;2.6012,1.5123,0;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;4.0908,4.366,0;-.8653,-.5013,0;1.9981,4.1641,0;6.3461,4.3663,0;2.6042,.5123,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;3.7085,4.0437,0;4.4732,4.6882,0;3.7686,4.7483,0;1.5057,4.2509,0;6.176,4.8365,0;
Duplicates	DB01185
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01185.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01185.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01185.sdf