CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34322 (10858)

Formula C₂₁H₃₂F₂O₂

MW 354.48

InChIKey BUIQHUBDLNDWCY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.36

logP 5.5961

PSA 26.3

MR 95.51

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -248.00818

PM7_Total_Energy_ev -4535.90594

PM7_Electronic_Energy_ev -38232.30541

PM7_Dipole_Debye 3.69875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.418

PM7_LUMO_Energy_ev 1.033

PM7_COSMO_Area_square_ang 352.83

PM7_COSMO_Volue_cubic_ang 444.6

PM7_Electron_Affinity_ev -1.033

PM7_Ionization_Energy_ev 10.418

PM7_Energy_Gap_ev 11.451

PM7_Global_Hardness_ev 5.7255

PM7_Global_Softness_ev 0.17465723517596715

PM7_Chemical_Potential_ev -4.6925

PM7_Electronigativity_ev 4.6925

PM7_Back_Donation_Energy_ev -1.431375

PM7_Electrophilicity_ev 1.9229374072133438

OPENEYE_Name [(5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate

SMILES C(=O)(C)OC1CCC2C1(CCC3C2CCC4C3(CCC(C4)(F)F)C)C

Canonical_SMILES CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(C2)(F)F

InChI 1/C21H32F2O2/c1-13(24)25-18-7-6-16-15-5-4-14-12-21(22,23)11-10-19(14,2)17(15)8-9-20(16,18)3/h14-18H,4-12H2,1-3H3

InChI_3D 1S/C21H32F2O2/c1-13(24)25-18-7-6-16-15-5-4-14-12-21(22,23)11-10-19(14,2)17(15)8-9-20(16,18)3/h14-18H,4-12H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1

AuxInfo 1/0/N:19,20,21,2,3,4,6,5,7,8,9,10,1,11,12,13,14,15,16,17,18,24,25,22,23/E:(22,23)/rA:57cCCCCCCCCCCCCCCCCCCCCCOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;;s8;;s2s10;s3;s4s12;s5s12;s6;s8s11s14;s7s13s15;s9s10;s1;s16;s17;d1;s1s15;s18;s18;s2;s2;s3;s3;s4;s4;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;/rC:4.9141,4.733,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;;4.2697,5.4976,0;.8686,.5076,0;5.2163,2.0206,0;5.8986,4.9088,0;4.5742,3.7925,0;-.3402,-.9404,0;-.985,.1727,0;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;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;3.8874,5.1753,0;4.652,5.8198,0;3.9474,5.8799,0;.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;

Duplicates ChEBI34322

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34322.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34322.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34322.sdf

Formula	C₂₁H₃₂F₂O₂
MW	354.48
InChIKey	BUIQHUBDLNDWCY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.36
logP	5.5961
PSA	26.3
MR	95.51
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-248.00818
PM7_Total_Energy_ev	-4535.90594
PM7_Electronic_Energy_ev	-38232.30541
PM7_Dipole_Debye	3.69875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.418
PM7_LUMO_Energy_ev	1.033
PM7_COSMO_Area_square_ang	352.83
PM7_COSMO_Volue_cubic_ang	444.6
PM7_Electron_Affinity_ev	-1.033
PM7_Ionization_Energy_ev	10.418
PM7_Energy_Gap_ev	11.451
PM7_Global_Hardness_ev	5.7255
PM7_Global_Softness_ev	0.17465723517596715
PM7_Chemical_Potential_ev	-4.6925
PM7_Electronigativity_ev	4.6925
PM7_Back_Donation_Energy_ev	-1.431375
PM7_Electrophilicity_ev	1.9229374072133438
OPENEYE_Name	[(5~{S},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILES	C(=O)(C)OC1CCC2C1(CCC3C2CCC4C3(CCC(C4)(F)F)C)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(C2)(F)F
InChI	1/C21H32F2O2/c1-13(24)25-18-7-6-16-15-5-4-14-12-21(22,23)11-10-19(14,2)17(15)8-9-20(16,18)3/h14-18H,4-12H2,1-3H3
InChI_3D	1S/C21H32F2O2/c1-13(24)25-18-7-6-16-15-5-4-14-12-21(22,23)11-10-19(14,2)17(15)8-9-20(16,18)3/h14-18H,4-12H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-/m0/s1
AuxInfo	1/0/N:19,20,21,2,3,4,6,5,7,8,9,10,1,11,12,13,14,15,16,17,18,24,25,22,23/E:(22,23)/rA:57cCCCCCCCCCCCCCCCCCCCCCOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s4;s5;;s8;;s2s10;s3;s4s12;s5s12;s6;s8s11s14;s7s13s15;s9s10;s1;s16;s17;d1;s1s15;s18;s18;s2;s2;s3;s3;s4;s4;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;/rC:4.9141,4.733,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;;4.2697,5.4976,0;.8686,.5076,0;5.2163,2.0206,0;5.8986,4.9088,0;4.5742,3.7925,0;-.3402,-.9404,0;-.985,.1727,0;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;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;2.1698,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.6027,1.0123,0;5.5408,3.4103,0;3.8874,5.1753,0;4.652,5.8198,0;3.9474,5.8799,0;.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;
Duplicates	ChEBI34322
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34322.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34322.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34322.sdf