CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180779_s0_t1 (96563)

Formula C₂₂H₂₉FO₆

MW 408.47

InChIKey RTFFQDIJLOVRHX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 0.8649

PSA 115.06

MR 103.118

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.15071

PM7_Total_Energy_ev -5330.6574

PM7_Electronic_Energy_ev -48775.52439

PM7_Dipole_Debye 7.62811

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.067

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 355.63

PM7_COSMO_Volue_cubic_ang 471.89

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 10.067

PM7_Energy_Gap_ev 9.256

PM7_Global_Hardness_ev 4.628

PM7_Global_Softness_ev 0.21607605877268798

PM7_Chemical_Potential_ev -5.439

PM7_Electronigativity_ev 5.439

PM7_Back_Donation_Energy_ev -1.157

PM7_Electrophilicity_ev 3.1960588807260155

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

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

Canonical_SMILES O=C[C@H]([C@@]1(O)[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)O)F)O

InChI 1/C22H29FO6/c1-11-6-13-14-8-16(26)15-7-12(25)4-5-19(15,2)21(14,23)17(27)9-20(13,3)22(11,29)18(28)10-24/h4-5,7,10-11,13-14,16-18,26-29H,6,8-9H2,1-3H3

InChI_3D 1S/C22H29FO6/c1-11-6-13-14-8-16(26)15-7-12(25)4-5-19(15,2)21(14,23)17(27)9-20(13,3)22(11,29)18(28)10-24/h4-5,7,10-11,13-14,16-18,26-29H,6,8-9H2,1-3H3/t11-,13+,14-,16-,17+,18-,19-,20+,21+,22+/m1/s1

AuxInfo 1/0/N:19,20,21,1,3,8,2,7,9,22,13,5,12,11,4,10,14,6,15,17,18,16,29,28,23,25,26,24,27/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;s4s7;s7;s8s11;s8;s9;s3s4;s6s13;s9s12s16;s11s14s15;s13;s15;s17;s6;d5;s6;s10;s14;s16;d22;s18;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;s27;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;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;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;3.7278,-1.8401,0;1.6123,2.3437,0;6.3461,4.3663,0;2.4619,4.9548,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.7085,4.0437,0;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;3.6163,5.6008,0;4.7675,5.5027,0;3.5565,-2.3099,0;1.29,2.726,0;6.8384,4.2786,0;

Duplicates ChEBI180779_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180779_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180779_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180779_s0_t1.sdf

Formula	C₂₂H₂₉FO₆
MW	408.47
InChIKey	RTFFQDIJLOVRHX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	0.8649
PSA	115.06
MR	103.118
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.15071
PM7_Total_Energy_ev	-5330.6574
PM7_Electronic_Energy_ev	-48775.52439
PM7_Dipole_Debye	7.62811
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.067
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	355.63
PM7_COSMO_Volue_cubic_ang	471.89
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	10.067
PM7_Energy_Gap_ev	9.256
PM7_Global_Hardness_ev	4.628
PM7_Global_Softness_ev	0.21607605877268798
PM7_Chemical_Potential_ev	-5.439
PM7_Electronigativity_ev	5.439
PM7_Back_Donation_Energy_ev	-1.157
PM7_Electrophilicity_ev	3.1960588807260155
OPENEYE_Name	(2~{S})-2-[(6~{R},8~{R},9~{R},10~{R},11~{S},13~{S},14~{S},16~{R},17~{R})-9-fluoro-6,11,17-trihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-acetaldehyde
SMILES	C1=CC2(C(=CC1=O)C(CC3C2(C(CC4(C3CC(C4(C(C=O)O)O)C)C)O)F)O)C
Canonical_SMILES	O=C[C@H]([C@@]1(O)[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)O)F)O
InChI	1/C22H29FO6/c1-11-6-13-14-8-16(26)15-7-12(25)4-5-19(15,2)21(14,23)17(27)9-20(13,3)22(11,29)18(28)10-24/h4-5,7,10-11,13-14,16-18,26-29H,6,8-9H2,1-3H3
InChI_3D	1S/C22H29FO6/c1-11-6-13-14-8-16(26)15-7-12(25)4-5-19(15,2)21(14,23)17(27)9-20(13,3)22(11,29)18(28)10-24/h4-5,7,10-11,13-14,16-18,26-29H,6,8-9H2,1-3H3/t11-,13+,14-,16-,17+,18-,19-,20+,21+,22+/m1/s1
AuxInfo	1/0/N:19,20,21,1,3,8,2,7,9,22,13,5,12,11,4,10,14,6,15,17,18,16,29,28,23,25,26,24,27/rA:58cCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;;s4s7;s7;s8s11;s8;s9;s3s4;s6s13;s9s12s16;s11s14s15;s13;s15;s17;s6;d5;s6;s10;s14;s16;d22;s18;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;s27;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;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;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;3.7278,-1.8401,0;1.6123,2.3437,0;6.3461,4.3663,0;2.4619,4.9548,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.7085,4.0437,0;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;3.6163,5.6008,0;4.7675,5.5027,0;3.5565,-2.3099,0;1.29,2.726,0;6.8384,4.2786,0;
Duplicates	ChEBI180779_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180779_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180779_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180779_s0_t1.sdf