CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14637 (11927)

Formula C₂₃H₂₉FO₆

MW 420.48

InChIKey CYMBAKFTWRNHPS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 2.0764

PSA 100.9

MR 106.849

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.15631

PM7_Total_Energy_ev -5454.01833

PM7_Electronic_Energy_ev -47912.2622

PM7_Dipole_Debye 6.90124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.964

PM7_LUMO_Energy_ev -0.675

PM7_COSMO_Area_square_ang 393.95

PM7_COSMO_Volue_cubic_ang 495.49

PM7_Electron_Affinity_ev 0.675

PM7_Ionization_Energy_ev 9.964

PM7_Energy_Gap_ev 9.289

PM7_Global_Hardness_ev 4.6445

PM7_Global_Softness_ev 0.21530842932500807

PM7_Chemical_Potential_ev -5.3195

PM7_Electronigativity_ev 5.3195

PM7_Back_Donation_Energy_ev -1.161125

PM7_Electrophilicity_ev 3.0462999515556035

OPENEYE_Name [2-[(6~{S},8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-6-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate

SMILES C1=CC2(C(=CC1=O)C(CC3C2C(CC4(C3CCC4(C(=O)COC(=O)C)O)C)O)F)C

Canonical_SMILES CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F

InChI 1/C23H29FO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h4,6,8,14-15,17-18,20,27,29H,5,7,9-11H2,1-3H3

InChI_3D 1S/C23H29FO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h4,6,8,14-15,17-18,20,27,29H,5,7,9-11H2,1-3H3/t14-,15-,17-,18-,20+,21-,22-,23-/m0/s1

AuxInfo 1/0/N:20,21,22,1,8,3,9,2,10,11,23,7,5,14,13,4,12,16,6,15,17,19,18,30,26,24,27,25,28,29/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s8;;;s4s10;s8;s10s13;s14;s11s15;s3s4s15;s6s9;s11s13s18;s7;s17;s19;s6;d5;d6;d7;s16;s18;s7s23;s12;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;5.8629,3.7927,0;5.8267,6.4382,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;5.4865,7.3786,0;.8686,.5076,0;5.2163,2.0206,0;5.5227,4.7331,0;-.8653,-.5013,0;6.8474,3.6172,0;6.8112,6.2627,0;1.9981,4.1641,0;4.0908,4.366,0;5.1825,5.6734,0;3.246,-1.2653,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.2824,-.882,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;2.1045,2.4317,0;5.0163,7.2084,0;5.9566,7.5487,0;5.3164,7.8487,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.9929,4.9032,0;5.0525,4.5629,0;1.5057,4.2509,0;4.2608,4.8362,0;

Duplicates DB14637

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14637.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14637.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14637.sdf

Formula	C₂₃H₂₉FO₆
MW	420.48
InChIKey	CYMBAKFTWRNHPS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	2.0764
PSA	100.9
MR	106.849
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.15631
PM7_Total_Energy_ev	-5454.01833
PM7_Electronic_Energy_ev	-47912.2622
PM7_Dipole_Debye	6.90124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.964
PM7_LUMO_Energy_ev	-0.675
PM7_COSMO_Area_square_ang	393.95
PM7_COSMO_Volue_cubic_ang	495.49
PM7_Electron_Affinity_ev	0.675
PM7_Ionization_Energy_ev	9.964
PM7_Energy_Gap_ev	9.289
PM7_Global_Hardness_ev	4.6445
PM7_Global_Softness_ev	0.21530842932500807
PM7_Chemical_Potential_ev	-5.3195
PM7_Electronigativity_ev	5.3195
PM7_Back_Donation_Energy_ev	-1.161125
PM7_Electrophilicity_ev	3.0462999515556035
OPENEYE_Name	[2-[(6~{S},8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-6-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
SMILES	C1=CC2(C(=CC1=O)C(CC3C2C(CC4(C3CCC4(C(=O)COC(=O)C)O)C)O)F)C
Canonical_SMILES	CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F
InChI	1/C23H29FO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h4,6,8,14-15,17-18,20,27,29H,5,7,9-11H2,1-3H3
InChI_3D	1S/C23H29FO6/c1-12(25)30-11-19(28)23(29)7-5-15-14-9-17(24)16-8-13(26)4-6-21(16,2)20(14)18(27)10-22(15,23)3/h4,6,8,14-15,17-18,20,27,29H,5,7,9-11H2,1-3H3/t14-,15-,17-,18-,20+,21-,22-,23-/m0/s1
AuxInfo	1/0/N:20,21,22,1,8,3,9,2,10,11,23,7,5,14,13,4,12,16,6,15,17,19,18,30,26,24,27,25,28,29/rA:59cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;;s8;;;s4s10;s8;s10s13;s14;s11s15;s3s4s15;s6s9;s11s13s18;s7;s17;s19;s6;d5;d6;d7;s16;s18;s7s23;s12;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s27;s28;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;5.8629,3.7927,0;5.8267,6.4382,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4748,.0023,0;3.4743,3.0237,0;2.6037,-.4989,0;4.3477,1.5084,0;3.4759,1.0071,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;5.4865,7.3786,0;.8686,.5076,0;5.2163,2.0206,0;5.5227,4.7331,0;-.8653,-.5013,0;6.8474,3.6172,0;6.8112,6.2627,0;1.9981,4.1641,0;4.0908,4.366,0;5.1825,5.6734,0;3.246,-1.2653,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;6.5915,1.5055,0;6.0908,1.0061,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;2.2824,-.882,0;4.4764,1.0252,0;3.4764,1.5071,0;2.6027,1.0123,0;2.1045,2.4317,0;5.0163,7.2084,0;5.9566,7.5487,0;5.3164,7.8487,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.9929,4.9032,0;5.0525,4.5629,0;1.5057,4.2509,0;4.2608,4.8362,0;
Duplicates	DB14637
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14637.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14637.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14637.sdf