CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08970_t1 (8596)

Formula C₂₂H₂₇FO₅

MW 390.45

InChIKey STEVVNQDCAARPT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 1.8142

PSA 94.83

MR 101.482

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.29866

PM7_Total_Energy_ev -5007.91055

PM7_Electronic_Energy_ev -44540.18572

PM7_Dipole_Debye 5.04104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.827

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 348.7

PM7_COSMO_Volue_cubic_ang 460.53

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 9.827

PM7_Energy_Gap_ev 9.326

PM7_Global_Hardness_ev 4.663

PM7_Global_Softness_ev 0.2144542140253056

PM7_Chemical_Potential_ev -5.164

PM7_Electronigativity_ev 5.164

PM7_Back_Donation_Energy_ev -1.16575

PM7_Electrophilicity_ev 2.859414111087283

OPENEYE_Name (2~{S})-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-hydroxy-acetaldehyde

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

Canonical_SMILES O=C[C@H]([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)O

InChI 1/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,11,15-18,26-28H,1,4-5,8,10H2,2-3H3

InChI_3D 1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,11,15-18,26-28H,1,4-5,8,10H2,2-3H3/t15-,16-,17-,18+,19-,20-,21-,22-/m0/s1

AuxInfo 1/0/N:7,20,21,9,11,1,3,10,2,12,22,6,4,5,14,13,15,8,16,18,19,17,28,27,23,25,24,26/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;d6;;s4;s6;s9;;s10;s11s13;s12;s3s4;s6s8;s12s13s17;s14s15s16;s16;s18;s8;d5;s8;s15;s17;d22;s19;s1;s2;s3;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.0928,2.5162,0;7.6115,3.3857,0;4.0908,4.366,0;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;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;1.6123,2.3437,0;5.8629,3.7927,0;2.4619,4.9548,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;7.6134,3.8857,0;8.0436,3.1341,0;3.7085,4.0437,0;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;2.4257,2.9894,0;.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;3.6163,5.6008,0;4.7675,5.5027,0;1.29,2.726,0;6.3552,3.705,0;

Duplicates DB08970_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08970_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08970_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08970_t1.sdf

Formula	C₂₂H₂₇FO₅
MW	390.45
InChIKey	STEVVNQDCAARPT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	1.8142
PSA	94.83
MR	101.482
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.29866
PM7_Total_Energy_ev	-5007.91055
PM7_Electronic_Energy_ev	-44540.18572
PM7_Dipole_Debye	5.04104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.827
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	348.7
PM7_COSMO_Volue_cubic_ang	460.53
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	9.827
PM7_Energy_Gap_ev	9.326
PM7_Global_Hardness_ev	4.663
PM7_Global_Softness_ev	0.2144542140253056
PM7_Chemical_Potential_ev	-5.164
PM7_Electronigativity_ev	5.164
PM7_Back_Donation_Energy_ev	-1.16575
PM7_Electrophilicity_ev	2.859414111087283
OPENEYE_Name	(2~{S})-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-hydroxy-acetaldehyde
SMILES	C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC(=C)C4(C(C=O)O)O)C)O)F)C
Canonical_SMILES	O=C[C@H]([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)O
InChI	1/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,11,15-18,26-28H,1,4-5,8,10H2,2-3H3
InChI_3D	1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,11,15-18,26-28H,1,4-5,8,10H2,2-3H3/t15-,16-,17-,18+,19-,20-,21-,22-/m0/s1
AuxInfo	1/0/N:7,20,21,9,11,1,3,10,2,12,22,6,4,5,14,13,15,8,16,18,19,17,28,27,23,25,24,26/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;d6;;s4;s6;s9;;s10;s11s13;s12;s3s4;s6s8;s12s13s17;s14s15s16;s16;s18;s8;d5;s8;s15;s17;d22;s19;s1;s2;s3;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.0928,2.5162,0;7.6115,3.3857,0;4.0908,4.366,0;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;.8686,.5076,0;5.2163,2.0206,0;3.4464,5.1306,0;-.8653,-.5013,0;4.8555,5.0105,0;1.6123,2.3437,0;5.8629,3.7927,0;2.4619,4.9548,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;7.6134,3.8857,0;8.0436,3.1341,0;3.7085,4.0437,0;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;2.4257,2.9894,0;.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;3.6163,5.6008,0;4.7675,5.5027,0;1.29,2.726,0;6.3552,3.705,0;
Duplicates	DB08970_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08970_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08970_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008750-0000008999/DB08970_t1.sdf