CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07717 (7191)

Formula C₂₇H₃₆F₂O₃

MW 446.58

InChIKey AJODXHGZHBERGJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.53

logP 5.8243

PSA 46.53

MR 120.935

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -232.03607

PM7_Total_Energy_ev -5620.51792

PM7_Electronic_Energy_ev -50934.35911

PM7_Dipole_Debye 4.50225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.909

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 444.27

PM7_COSMO_Volue_cubic_ang 551.48

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 9.909

PM7_Energy_Gap_ev 9.499

PM7_Global_Hardness_ev 4.7495

PM7_Global_Softness_ev 0.21054847878724076

PM7_Chemical_Potential_ev -5.1595

PM7_Electronigativity_ev 5.1595

PM7_Back_Donation_Energy_ev -1.187375

PM7_Electrophilicity_ev 2.8024465996420678

OPENEYE_Name (5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{S})-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

SMILES c1c(cc(cc1F)F)COCCC23CCC4C(C2CCC3O)CCC5C4(CCC(=O)C5)C

Canonical_SMILES O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)CCOCc1cc(F)cc(c1)F)C

InChI 1/C27H36F2O3/c1-26-8-6-21(30)14-18(26)2-3-22-23(26)7-9-27(24(22)4-5-25(27)31)10-11-32-16-17-12-19(28)15-20(29)13-17/h12-13,15,18,22-25,31H,2-11,14,16H2,1H3

InChI_3D 1S/C27H36F2O3/c1-26-8-6-21(30)14-18(26)2-3-22-23(26)7-9-27(24(22)4-5-25(27)31)10-11-32-16-17-12-19(28)15-20(29)13-17/h12-13,15,18,22-25,31H,2-11,14,16H2,1H3/t18-,22+,23-,24-,25-,26-,27+/m0/s1

AuxInfo 1/0/N:24,11,12,13,15,8,14,10,16,26,27,1,2,9,3,25,4,17,5,6,7,18,20,19,21,22,23,31,32,28,29,30/E:(12,13)(19,20)(28,29)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;s7;s8;;s11;;;s13;s14;s9s11;s12;s13s18;s14s18;s15;s10s17s20;s16s19s21;s22;s4;s23;s26;d7;s21;s25s27;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:5.1953,8.7723,0;3.4602,8.7696,0;4.3253,10.2735,0;4.3315,8.2684,0;5.1966,9.7723,0;3.4526,9.7747,0;;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;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;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;2.6037,.5088,0;4.3345,7.2684,0;4.3437,4.2684,0;4.3406,5.2684,0;-.8653,-.5013,0;6.3461,4.3663,0;4.3376,6.2684,0;6.0625,10.2724,0;2.5858,10.2733,0;5.6287,8.523,0;3.0283,8.5176,0;4.3259,10.7735,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;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;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;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;4.8965,3.4102,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.8345,7.2699,0;3.8345,7.2669,0;3.8437,4.2669,0;4.8437,4.2699,0;3.8406,5.2669,0;4.8406,5.2699,0;6.176,4.8365,0;

Duplicates DB07717

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07717.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07717.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07717.sdf

Formula	C₂₇H₃₆F₂O₃
MW	446.58
InChIKey	AJODXHGZHBERGJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.53
logP	5.8243
PSA	46.53
MR	120.935
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-232.03607
PM7_Total_Energy_ev	-5620.51792
PM7_Electronic_Energy_ev	-50934.35911
PM7_Dipole_Debye	4.50225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.909
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	444.27
PM7_COSMO_Volue_cubic_ang	551.48
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	9.909
PM7_Energy_Gap_ev	9.499
PM7_Global_Hardness_ev	4.7495
PM7_Global_Softness_ev	0.21054847878724076
PM7_Chemical_Potential_ev	-5.1595
PM7_Electronigativity_ev	5.1595
PM7_Back_Donation_Energy_ev	-1.187375
PM7_Electrophilicity_ev	2.8024465996420678
OPENEYE_Name	(5~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{S})-13-[2-[(3,5-difluorophenyl)methoxy]ethyl]-17-hydroxy-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES	c1c(cc(cc1F)F)COCCC23CCC4C(C2CCC3O)CCC5C4(CCC(=O)C5)C
Canonical_SMILES	O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)CCOCc1cc(F)cc(c1)F)C
InChI	1/C27H36F2O3/c1-26-8-6-21(30)14-18(26)2-3-22-23(26)7-9-27(24(22)4-5-25(27)31)10-11-32-16-17-12-19(28)15-20(29)13-17/h12-13,15,18,22-25,31H,2-11,14,16H2,1H3
InChI_3D	1S/C27H36F2O3/c1-26-8-6-21(30)14-18(26)2-3-22-23(26)7-9-27(24(22)4-5-25(27)31)10-11-32-16-17-12-19(28)15-20(29)13-17/h12-13,15,18,22-25,31H,2-11,14,16H2,1H3/t18-,22+,23-,24-,25-,26-,27+/m0/s1
AuxInfo	1/0/N:24,11,12,13,15,8,14,10,16,26,27,1,2,9,3,25,4,17,5,6,7,18,20,19,21,22,23,31,32,28,29,30/E:(12,13)(19,20)(28,29)/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;s7;s8;;s11;;;s13;s14;s9s11;s12;s13s18;s14s18;s15;s10s17s20;s16s19s21;s22;s4;s23;s26;d7;s21;s25s27;s5;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s24;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:5.1953,8.7723,0;3.4602,8.7696,0;4.3253,10.2735,0;4.3315,8.2684,0;5.1966,9.7723,0;3.4526,9.7747,0;;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;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;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;2.6037,.5088,0;4.3345,7.2684,0;4.3437,4.2684,0;4.3406,5.2684,0;-.8653,-.5013,0;6.3461,4.3663,0;4.3376,6.2684,0;6.0625,10.2724,0;2.5858,10.2733,0;5.6287,8.523,0;3.0283,8.5176,0;4.3259,10.7735,0;-.4922,.9178,0;-.1728,1.4748,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;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;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;1.3044,.2505,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1669,1.76,0;4.8965,3.4102,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.8345,7.2699,0;3.8345,7.2669,0;3.8437,4.2669,0;4.8437,4.2699,0;3.8406,5.2669,0;4.8406,5.2699,0;6.176,4.8365,0;
Duplicates	DB07717
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07717.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07717.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/DB07717.sdf