CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14634 (11922)

Formula C₂₄H₂₉FO₆

MW 432.49

InChIKey DEFOZIFYUBUHHU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 7

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 0.85

logP 2.3866

PSA 100.9

MR 111.22

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -262.57501

PM7_Total_Energy_ev -5576.22419

PM7_Electronic_Energy_ev -50567.09203

PM7_Dipole_Debye 5.68967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.884

PM7_LUMO_Energy_ev -0.567

PM7_COSMO_Area_square_ang 401.06

PM7_COSMO_Volue_cubic_ang 510.37

PM7_Electron_Affinity_ev 0.567

PM7_Ionization_Energy_ev 9.884

PM7_Energy_Gap_ev 9.317

PM7_Global_Hardness_ev 4.6585

PM7_Global_Softness_ev 0.2146613716861651

PM7_Chemical_Potential_ev -5.2255

PM7_Electronigativity_ev 5.2255

PM7_Back_Donation_Energy_ev -1.164625

PM7_Electrophilicity_ev 2.930755634861007

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

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

Canonical_SMILES CC(=O)OCC(=O)[C@@]1(O)C(=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/C24H29FO6/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/h7-8,10,17-19,28,30H,1,5-6,9,11-12H2,2-4H3

InChI_3D 1S/C24H29FO6/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/h7-8,10,17-19,28,30H,1,5-6,9,11-12H2,2-4H3/t17-,18-,19-,21-,22-,23-,24-/m0/s1

AuxInfo 1/0/N:7,21,22,23,10,12,1,3,11,2,13,24,6,9,4,5,15,14,16,8,17,19,20,18,31,27,25,28,26,29,30/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;d6;;;s4;s6;s10;;s11;s12s14;s13;s3s4;s6s8;s13s14s18;s15s16s17;s9;s17;s19;s8;d5;d8;d9;s16;s18;s9s24;s20;s1;s2;s3;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;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;;6.0928,2.5162,0;6.9606,3.013,0;4.0908,4.366,0;5.7551,6.4227,0;2.6037,-.4989,0;6.0915,1.5061,0;3.4748,.0023,0;3.4743,3.0237,0;4.3477,1.5084,0;3.4759,1.0071,0;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;.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;5.8629,3.7927,0;4.7707,6.2469,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;6.9625,3.513,0;7.3927,2.7615,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5055,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;4.4764,1.0252,0;3.4764,1.5071,0;2.1045,2.4317,0;5.6248,7.5331,0;6.5653,7.1932,0;6.265,7.8334,0;.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;4.901,5.1365,0;3.9606,5.4764,0;1.5057,4.2509,0;5.6928,4.2629,0;

Duplicates DB14634

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14634.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14634.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14634.sdf

Formula	C₂₄H₂₉FO₆
MW	432.49
InChIKey	DEFOZIFYUBUHHU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	7
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	0.85
logP	2.3866
PSA	100.9
MR	111.22
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-262.57501
PM7_Total_Energy_ev	-5576.22419
PM7_Electronic_Energy_ev	-50567.09203
PM7_Dipole_Debye	5.68967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.884
PM7_LUMO_Energy_ev	-0.567
PM7_COSMO_Area_square_ang	401.06
PM7_COSMO_Volue_cubic_ang	510.37
PM7_Electron_Affinity_ev	0.567
PM7_Ionization_Energy_ev	9.884
PM7_Energy_Gap_ev	9.317
PM7_Global_Hardness_ev	4.6585
PM7_Global_Softness_ev	0.2146613716861651
PM7_Chemical_Potential_ev	-5.2255
PM7_Electronigativity_ev	5.2255
PM7_Back_Donation_Energy_ev	-1.164625
PM7_Electrophilicity_ev	2.930755634861007
OPENEYE_Name	[2-[(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},17~{R})-9-fluoro-11,17-dihydroxy-10,13-dimethyl-16-methylene-3-oxo-7,8,11,12,14,15-hexahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
SMILES	C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC(=C)C4(C(=O)COC(=O)C)O)C)O)F)C
Canonical_SMILES	CC(=O)OCC(=O)[C@@]1(O)C(=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/C24H29FO6/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/h7-8,10,17-19,28,30H,1,5-6,9,11-12H2,2-4H3
InChI_3D	1S/C24H29FO6/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/h7-8,10,17-19,28,30H,1,5-6,9,11-12H2,2-4H3/t17-,18-,19-,21-,22-,23-,24-/m0/s1
AuxInfo	1/0/N:7,21,22,23,10,12,1,3,11,2,13,24,6,9,4,5,15,14,16,8,17,19,20,18,31,27,25,28,26,29,30/rA:60cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;d6;;;s4;s6;s10;;s11;s12s14;s13;s3s4;s6s8;s13s14s18;s15s16s17;s9;s17;s19;s8;d5;d8;d9;s16;s18;s9s24;s20;s1;s2;s3;s7;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;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;;6.0928,2.5162,0;6.9606,3.013,0;4.0908,4.366,0;5.7551,6.4227,0;2.6037,-.4989,0;6.0915,1.5061,0;3.4748,.0023,0;3.4743,3.0237,0;4.3477,1.5084,0;3.4759,1.0071,0;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;.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;5.8629,3.7927,0;4.7707,6.2469,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;6.9625,3.513,0;7.3927,2.7615,0;2.9249,-.8821,0;2.2824,-.882,0;6.5915,1.5055,0;6.0908,1.0061,0;3.9673,.0885,0;3.6452,-.4678,0;3.1535,3.4072,0;3.796,3.4064,0;4.4764,1.0252,0;3.4764,1.5071,0;2.1045,2.4317,0;5.6248,7.5331,0;6.5653,7.1932,0;6.265,7.8334,0;.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;4.901,5.1365,0;3.9606,5.4764,0;1.5057,4.2509,0;5.6928,4.2629,0;
Duplicates	DB14634
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14634.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14634.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14634.sdf