CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34518 (11030)

Formula C₂₂H₃₁FO₃

MW 362.48

InChIKey RWGSFMGQJFCHTC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.77

logP 4.0324

PSA 54.37

MR 100.069

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.7215

PM7_Total_Energy_ev -4473.33287

PM7_Electronic_Energy_ev -40378.68802

PM7_Dipole_Debye 3.45104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.785

PM7_LUMO_Energy_ev -0.024

PM7_COSMO_Area_square_ang 348.38

PM7_COSMO_Volue_cubic_ang 452.98

PM7_Electron_Affinity_ev 0.024

PM7_Ionization_Energy_ev 9.785

PM7_Energy_Gap_ev 9.761

PM7_Global_Hardness_ev 4.8805

PM7_Global_Softness_ev 0.20489703923778302

PM7_Chemical_Potential_ev -4.9045

PM7_Electronigativity_ev 4.9045

PM7_Back_Donation_Energy_ev -1.220125

PM7_Electrophilicity_ev 2.4643090103473004

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

SMILES C1=C2C(CC3C4CCC(C4(CC(C3(C2(CCC1=O)C)F)O)C)C(=O)C)C

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

InChI 1/C22H31FO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h10,12,15-16,18-19,26H,5-9,11H2,1-4H3

InChI_3D 1S/C22H31FO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h10,12,15-16,18-19,26H,5-9,11H2,1-4H3/t12-,15+,16-,18-,19-,20+,21-,22-/m0/s1

AuxInfo 1/0/N:20,19,22,21,7,8,5,6,9,1,10,11,4,3,12,13,2,14,15,17,16,18,26,24,23,25/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;s5;;s7;;;s2s9;s4s7;s8;s9s13;s10;s2s6;s10s12s13;s14s15s16;s4;s11;s16;s17;d3;d4;s15;s18;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;5.2187,3.0279,0;4.3477,1.5084,0;3.4759,1.0071,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;2.6012,1.5123,0;6.0059,5.3067,0;3.7278,-1.8401,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;7.3306,4.1908,0;1.9981,4.1641,0;2.6042,.5123,0;.8677,-.9977,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.2824,-.882,0;4.8965,3.4102,0;4.4764,1.0252,0;3.4764,1.5071,0;2.1045,2.4317,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;3.3446,-2.1613,0;4.049,-2.2233,0;4.111,-1.519,0;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;1.5057,4.2509,0;

Duplicates ChEBI34518

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34518.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34518.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34518.sdf

Formula	C₂₂H₃₁FO₃
MW	362.48
InChIKey	RWGSFMGQJFCHTC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.77
logP	4.0324
PSA	54.37
MR	100.069
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.7215
PM7_Total_Energy_ev	-4473.33287
PM7_Electronic_Energy_ev	-40378.68802
PM7_Dipole_Debye	3.45104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.785
PM7_LUMO_Energy_ev	-0.024
PM7_COSMO_Area_square_ang	348.38
PM7_COSMO_Volue_cubic_ang	452.98
PM7_Electron_Affinity_ev	0.024
PM7_Ionization_Energy_ev	9.785
PM7_Energy_Gap_ev	9.761
PM7_Global_Hardness_ev	4.8805
PM7_Global_Softness_ev	0.20489703923778302
PM7_Chemical_Potential_ev	-4.9045
PM7_Electronigativity_ev	4.9045
PM7_Back_Donation_Energy_ev	-1.220125
PM7_Electrophilicity_ev	2.4643090103473004
OPENEYE_Name	(6~{S},8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},17~{S})-17-acetyl-9-fluoro-11-hydroxy-6,10,13-trimethyl-2,6,7,8,11,12,14,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-one
SMILES	C1=C2C(CC3C4CCC(C4(CC(C3(C2(CCC1=O)C)F)O)C)C(=O)C)C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
InChI	1/C22H31FO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h10,12,15-16,18-19,26H,5-9,11H2,1-4H3
InChI_3D	1S/C22H31FO3/c1-12-9-18-16-6-5-15(13(2)24)20(16,3)11-19(26)22(18,23)21(4)8-7-14(25)10-17(12)21/h10,12,15-16,18-19,26H,5-9,11H2,1-4H3/t12-,15+,16-,18-,19-,20+,21-,22-/m0/s1
AuxInfo	1/0/N:20,19,22,21,7,8,5,6,9,1,10,11,4,3,12,13,2,14,15,17,16,18,26,24,23,25/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s3;s5;;s7;;;s2s9;s4s7;s8;s9s13;s10;s2s6;s10s12s13;s14s15s16;s4;s11;s16;s17;d3;d4;s15;s18;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s25;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;5.2187,3.0279,0;4.3477,1.5084,0;3.4759,1.0071,0;2.5967,2.5196,0;1.7358,1.0056,0;4.349,2.5184,0;2.6012,1.5123,0;6.0059,5.3067,0;3.7278,-1.8401,0;.8686,.5076,0;5.2163,2.0206,0;-.8653,-.5013,0;7.3306,4.1908,0;1.9981,4.1641,0;2.6042,.5123,0;.8677,-.9977,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.2824,-.882,0;4.8965,3.4102,0;4.4764,1.0252,0;3.4764,1.5071,0;2.1045,2.4317,0;5.5357,5.1366,0;6.4761,5.4768,0;5.8358,5.7769,0;3.3446,-2.1613,0;4.049,-2.2233,0;4.111,-1.519,0;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;1.5057,4.2509,0;
Duplicates	ChEBI34518
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34518.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34518.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34518.sdf