CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34003 (10596)

Formula C₂₀H₃₃FO₃

MW 340.48

InChIKey XKASGEXHNLDQIB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.2039

PSA 60.69

MR 92.8904

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.22597

PM7_Total_Energy_ev -4255.06971

PM7_Electronic_Energy_ev -38296.40503

PM7_Dipole_Debye 1.85419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.201

PM7_LUMO_Energy_ev 2.438

PM7_COSMO_Area_square_ang 325.34

PM7_COSMO_Volue_cubic_ang 425.99

PM7_Electron_Affinity_ev -2.438

PM7_Ionization_Energy_ev 10.201

PM7_Energy_Gap_ev 12.639

PM7_Global_Hardness_ev 6.3195

PM7_Global_Softness_ev 0.15824036711765171

PM7_Chemical_Potential_ev -3.8815

PM7_Electronigativity_ev 3.8815

PM7_Back_Donation_Energy_ev -1.579875

PM7_Electrophilicity_ev 1.1920280283250257

OPENEYE_Name (3~{R},5~{R},8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},17~{S})-9-fluoro-10,13,17-trimethyl-2,3,4,5,6,7,8,11,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,11,17-triol

SMILES C1CC2C3CCC(C3(CC(C2(C4(C1CC(CC4)O)C)F)O)C)(C)O

Canonical_SMILES O[C@@H]1CC[C@]2([C@@H](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/C20H33FO3/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/h12-16,22-24H,4-11H2,1-3H3

InChI_3D 1S/C20H33FO3/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/h12-16,22-24H,4-11H2,1-3H3/t12-,13-,14+,15+,16+,17+,18+,19+,20+/m1/s1

AuxInfo 1/0/N:18,19,20,1,2,4,3,5,6,7,8,9,12,10,11,13,14,15,17,16,24,21,22,23/rA:57cCCCCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s3;;;s1s7;s3;s2s10;s4s7;s8;s5s9;s8s10;s11s13s14;s6s15;s14;s15;s17;s12;s13;s17;s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;.8679,-.4977,0;3.4743,3.0237,0;1.7371,0,0;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;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;4.0908,4.366,0;-.5953,-1.6456,0;1.9981,4.1641,0;6.3461,4.3663,0;2.6042,.5123,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;-.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;1.1888,-.8812,0;.5468,-.881,0;3.1535,3.4072,0;3.796,3.4064,0;2.1698,.2505,0;4.4764,1.0252,0;3.4764,1.5071,0;-.4925,.0863,0;2.1045,2.4317,0;.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;3.7085,4.0437,0;3.7686,4.7483,0;4.4732,4.6882,0;-1.0876,-1.7334,0;1.5057,4.2509,0;6.176,4.8365,0;

Duplicates ChEBI34003;ChEBI79410

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34003.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34003.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34003.sdf

Formula	C₂₀H₃₃FO₃
MW	340.48
InChIKey	XKASGEXHNLDQIB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.2039
PSA	60.69
MR	92.8904
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.22597
PM7_Total_Energy_ev	-4255.06971
PM7_Electronic_Energy_ev	-38296.40503
PM7_Dipole_Debye	1.85419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.201
PM7_LUMO_Energy_ev	2.438
PM7_COSMO_Area_square_ang	325.34
PM7_COSMO_Volue_cubic_ang	425.99
PM7_Electron_Affinity_ev	-2.438
PM7_Ionization_Energy_ev	10.201
PM7_Energy_Gap_ev	12.639
PM7_Global_Hardness_ev	6.3195
PM7_Global_Softness_ev	0.15824036711765171
PM7_Chemical_Potential_ev	-3.8815
PM7_Electronigativity_ev	3.8815
PM7_Back_Donation_Energy_ev	-1.579875
PM7_Electrophilicity_ev	1.1920280283250257
OPENEYE_Name	(3~{R},5~{R},8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},17~{S})-9-fluoro-10,13,17-trimethyl-2,3,4,5,6,7,8,11,12,14,15,16-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,11,17-triol
SMILES	C1CC2C3CCC(C3(CC(C2(C4(C1CC(CC4)O)C)F)O)C)(C)O
Canonical_SMILES	O[C@@H]1CC[C@]2([C@@H](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/C20H33FO3/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/h12-16,22-24H,4-11H2,1-3H3
InChI_3D	1S/C20H33FO3/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/h12-16,22-24H,4-11H2,1-3H3/t12-,13-,14+,15+,16+,17+,18+,19+,20+/m1/s1
AuxInfo	1/0/N:18,19,20,1,2,4,3,5,6,7,8,9,12,10,11,13,14,15,17,16,24,21,22,23/rA:57cCCCCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;s3;;;s1s7;s3;s2s10;s4s7;s8;s5s9;s8s10;s11s13s14;s6s15;s14;s15;s17;s12;s13;s17;s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;0,1.0056,0;.8679,1.5135,0;6.0928,2.5162,0;.8679,-.4977,0;3.4743,3.0237,0;1.7371,0,0;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;5.2187,3.0279,0;.8686,.5076,0;5.2163,2.0206,0;4.0908,4.366,0;-.5953,-1.6456,0;1.9981,4.1641,0;6.3461,4.3663,0;2.6042,.5123,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;-.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;1.1888,-.8812,0;.5468,-.881,0;3.1535,3.4072,0;3.796,3.4064,0;2.1698,.2505,0;4.4764,1.0252,0;3.4764,1.5071,0;-.4925,.0863,0;2.1045,2.4317,0;.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;3.7085,4.0437,0;3.7686,4.7483,0;4.4732,4.6882,0;-1.0876,-1.7334,0;1.5057,4.2509,0;6.176,4.8365,0;
Duplicates	ChEBI34003;ChEBI79410
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34003.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34003.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34003.sdf