CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31277_t1 (9265)

Formula C₂₇H₃₇FO₆

MW 476.59

InChIKey QDUBQFCDDYFGAO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 9

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.6352

PSA 100.9

MR 126.115

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -297.73958

PM7_Total_Energy_ev -6053.53469

PM7_Electronic_Energy_ev -60695.162

PM7_Dipole_Debye 5.53681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.819

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 441.36

PM7_COSMO_Volue_cubic_ang 582.23

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 9.819

PM7_Energy_Gap_ev 9.327

PM7_Global_Hardness_ev 4.6635

PM7_Global_Softness_ev 0.21443122118580465

PM7_Chemical_Potential_ev -5.1555

PM7_Electronigativity_ev 5.1555

PM7_Back_Donation_Energy_ev -1.165875

PM7_Electrophilicity_ev 2.84970303956256

OPENEYE_Name [(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{S},17~{R})-9-fluoro-11-hydroxy-17-[(1~{S})-1-hydroxy-2-oxo-ethyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate

SMILES C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC(C4(C(C=O)O)OC(=O)CCCC)C)C)O)F)C

Canonical_SMILES CCCCC(=O)O[C@]1([C@@H](C=O)O)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F

InChI 1/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,15-16,19-22,31-32H,5-9,12,14H2,1-4H3

InChI_3D 1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,15-16,19-22,31-32H,5-9,12,14H2,1-4H3/t16-,19-,20-,21-,22+,24-,25-,26-,27-/m0/s1

AuxInfo 1/0/N:23,20,21,22,26,27,25,8,9,1,3,10,2,11,24,14,4,5,12,13,15,6,7,16,18,19,17,34,32,28,31,29,30,33/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;;s9;s10s12;s10;s11;s3s4;s6s14;s11s13s17;s12s15s16;s14;s16;s18;;s6;s7;s23;s25s26;d5;s6;d7;s15;d24;s7s17;s19;s1;s2;s3;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s25;s26;s26;s27;s27;s29;s31;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.5742,3.7925,0;6.0059,5.3067,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;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;8.5829,8.366,0;3.9297,4.5571,0;6.6501,6.0715,0;7.9386,7.6011,0;7.2944,6.8363,0;-.8653,-.5013,0;5.3388,4.437,0;5.0214,5.4822,0;1.6123,2.3437,0;2.9453,4.3813,0;6.3461,4.3663,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;4.1919,3.4703,0;2.9249,-.8821,0;2.2824,-.882,0;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;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;8.2004,8.6881,0;8.9653,8.0438,0;8.905,8.7484,0;4.0997,5.0274,0;6.2677,6.3936,0;7.0325,5.7494,0;8.321,7.279,0;7.5562,7.9233,0;6.912,7.1584,0;7.6768,6.5142,0;5.2509,4.9292,0;1.29,2.726,0;

Duplicates ChEBI31277_t1;ChEBI135770_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31277_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31277_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31277_t1.sdf

Formula	C₂₇H₃₇FO₆
MW	476.59
InChIKey	QDUBQFCDDYFGAO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	9
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.6352
PSA	100.9
MR	126.115
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-297.73958
PM7_Total_Energy_ev	-6053.53469
PM7_Electronic_Energy_ev	-60695.162
PM7_Dipole_Debye	5.53681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.819
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	441.36
PM7_COSMO_Volue_cubic_ang	582.23
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	9.819
PM7_Energy_Gap_ev	9.327
PM7_Global_Hardness_ev	4.6635
PM7_Global_Softness_ev	0.21443122118580465
PM7_Chemical_Potential_ev	-5.1555
PM7_Electronigativity_ev	5.1555
PM7_Back_Donation_Energy_ev	-1.165875
PM7_Electrophilicity_ev	2.84970303956256
OPENEYE_Name	[(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{S},17~{R})-9-fluoro-11-hydroxy-17-[(1~{S})-1-hydroxy-2-oxo-ethyl]-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
SMILES	C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC(C4(C(C=O)O)OC(=O)CCCC)C)C)O)F)C
Canonical_SMILES	CCCCC(=O)O[C@]1([C@@H](C=O)O)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
InChI	1/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,15-16,19-22,31-32H,5-9,12,14H2,1-4H3
InChI_3D	1S/C27H37FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h10-11,13,15-16,19-22,31-32H,5-9,12,14H2,1-4H3/t16-,19-,20-,21-,22+,24-,25-,26-,27-/m0/s1
AuxInfo	1/0/N:23,20,21,22,26,27,25,8,9,1,3,10,2,11,24,14,4,5,12,13,15,6,7,16,18,19,17,34,32,28,31,29,30,33/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;;s9;s10s12;s10;s11;s3s4;s6s14;s11s13s17;s12s15s16;s14;s16;s18;;s6;s7;s23;s25s26;d5;s6;d7;s15;d24;s7s17;s19;s1;s2;s3;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s25;s26;s26;s27;s27;s29;s31;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.5742,3.7925,0;6.0059,5.3067,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;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;8.5829,8.366,0;3.9297,4.5571,0;6.6501,6.0715,0;7.9386,7.6011,0;7.2944,6.8363,0;-.8653,-.5013,0;5.3388,4.437,0;5.0214,5.4822,0;1.6123,2.3437,0;2.9453,4.3813,0;6.3461,4.3663,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;4.1919,3.4703,0;2.9249,-.8821,0;2.2824,-.882,0;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;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;8.2004,8.6881,0;8.9653,8.0438,0;8.905,8.7484,0;4.0997,5.0274,0;6.2677,6.3936,0;7.0325,5.7494,0;8.321,7.279,0;7.5562,7.9233,0;6.912,7.1584,0;7.6768,6.5142,0;5.2509,4.9292,0;1.29,2.726,0;
Duplicates	ChEBI31277_t1;ChEBI135770_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31277_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31277_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031250-0000031499/ChEBI31277_t1.sdf