CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14649 (11938)

Formula C₂₄H₃₁FO₆

MW 434.51

InChIKey AKUJBENLRBOFTD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

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 1.36

logP 2.4665

PSA 100.9

MR 111.694

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.98281

PM7_Total_Energy_ev -5604.19474

PM7_Electronic_Energy_ev -51672.49239

PM7_Dipole_Debye 5.36107

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.865

PM7_LUMO_Energy_ev -0.544

PM7_COSMO_Area_square_ang 403.67

PM7_COSMO_Volue_cubic_ang 513.19

PM7_Electron_Affinity_ev 0.544

PM7_Ionization_Energy_ev 9.865

PM7_Energy_Gap_ev 9.321

PM7_Global_Hardness_ev 4.6605

PM7_Global_Softness_ev 0.214569252226156

PM7_Chemical_Potential_ev -5.2045

PM7_Electronigativity_ev 5.2045

PM7_Back_Donation_Energy_ev -1.165125

PM7_Electrophilicity_ev 2.9059993831133997

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

SMILES C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC(C4(C(=O)COC(=O)C)O)C)C)O)F)C

Canonical_SMILES CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F

InChI 1/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3

InChI_3D 1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1

AuxInfo 1/0/N:21,20,22,23,8,9,1,3,10,2,11,24,14,7,4,5,12,13,15,6,16,18,19,17,31,27,25,28,26,29,30/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;;s9;s10s12;s10;s11;s3s4;s6s14;s11s13s17;s12s15s16;s7;s14;s16;s18;s6;d5;d6;d7;s15;s17;s7s24;s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;5.7551,6.4227,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;6.0951,7.3632,0;7.8153,2.2074,0;.8686,.5076,0;5.2163,2.0206,0;4.4308,5.3064,0;-.8653,-.5013,0;3.1064,4.1901,0;6.3996,5.6581,0;1.9981,4.1641,0;6.3461,4.3663,0;4.7707,6.2469,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;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;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;2.1045,2.4317,0;5.6248,7.5331,0;6.5653,7.1932,0;6.265,7.8334,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;.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;4.901,5.1365,0;3.9606,5.4764,0;1.5057,4.2509,0;6.8384,4.2786,0;

Duplicates DB14649

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14649.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14649.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14649.sdf

Formula	C₂₄H₃₁FO₆
MW	434.51
InChIKey	AKUJBENLRBOFTD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
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	1.36
logP	2.4665
PSA	100.9
MR	111.694
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.98281
PM7_Total_Energy_ev	-5604.19474
PM7_Electronic_Energy_ev	-51672.49239
PM7_Dipole_Debye	5.36107
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.865
PM7_LUMO_Energy_ev	-0.544
PM7_COSMO_Area_square_ang	403.67
PM7_COSMO_Volue_cubic_ang	513.19
PM7_Electron_Affinity_ev	0.544
PM7_Ionization_Energy_ev	9.865
PM7_Energy_Gap_ev	9.321
PM7_Global_Hardness_ev	4.6605
PM7_Global_Softness_ev	0.214569252226156
PM7_Chemical_Potential_ev	-5.2045
PM7_Electronigativity_ev	5.2045
PM7_Back_Donation_Energy_ev	-1.165125
PM7_Electrophilicity_ev	2.9059993831133997
OPENEYE_Name	[2-[(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{R})-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
SMILES	C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC(C4(C(=O)COC(=O)C)O)C)C)O)F)C
Canonical_SMILES	CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
InChI	1/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3
InChI_3D	1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1
AuxInfo	1/0/N:21,20,22,23,8,9,1,3,10,2,11,24,14,7,4,5,12,13,15,6,16,18,19,17,31,27,25,28,26,29,30/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;;s9;s10s12;s10;s11;s3s4;s6s14;s11s13s17;s12s15s16;s7;s14;s16;s18;s6;d5;d6;d7;s15;s17;s7s24;s19;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s29;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.0908,4.366,0;5.7551,6.4227,0;2.6037,-.4989,0;3.4748,.0023,0;6.0915,1.5061,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;6.0928,2.5162,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;2.6012,1.5123,0;6.0951,7.3632,0;7.8153,2.2074,0;.8686,.5076,0;5.2163,2.0206,0;4.4308,5.3064,0;-.8653,-.5013,0;3.1064,4.1901,0;6.3996,5.6581,0;1.9981,4.1641,0;6.3461,4.3663,0;4.7707,6.2469,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;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;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;6.2659,2.9853,0;2.1045,2.4317,0;5.6248,7.5331,0;6.5653,7.1932,0;6.265,7.8334,0;7.9036,2.6995,0;8.3075,2.1191,0;7.7271,1.7152,0;.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;4.901,5.1365,0;3.9606,5.4764,0;1.5057,4.2509,0;6.8384,4.2786,0;
Duplicates	DB14649
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14649.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14649.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14649.sdf