CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00620_t1 (682)

Formula C₂₁H₂₇FO₆

MW 394.44

InChIKey RPPDQOVQJOTMSB-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 6

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.24

logP 0.6189

PSA 115.06

MR 98.3112

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.82265

PM7_Total_Energy_ev -5181.15486

PM7_Electronic_Energy_ev -45564.13111

PM7_Dipole_Debye 6.89663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.854

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 346.26

PM7_COSMO_Volue_cubic_ang 454.11

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 9.854

PM7_Energy_Gap_ev 9.32

PM7_Global_Hardness_ev 4.66

PM7_Global_Softness_ev 0.2145922746781116

PM7_Chemical_Potential_ev -5.194

PM7_Electronigativity_ev 5.194

PM7_Back_Donation_Energy_ev -1.165

PM7_Electrophilicity_ev 2.8945961373390556

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

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

Canonical_SMILES O=C[C@H]([C@@]1(O)[C@H](O)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/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,10,13-17,25-28H,3-4,8-9H2,1-2H3

InChI_3D 1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,10,13-17,25-28H,3-4,8-9H2,1-2H3/t13-,14-,15+,16-,17+,18-,19-,20-,21-/m0/s1

AuxInfo 1/0/N:19,20,7,8,1,3,2,9,10,21,4,5,11,12,13,14,6,15,17,18,16,28,27,22,24,25,23,26/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;s7;;;s8;s9s11;s9;s10;s3s4;s6s13;s10s12s16;s11s14s15;s15;s17;s6;d5;s6;s13;s14;s16;d21;s18;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s23;s24;s25;s26;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.3461,4.3663,0;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;.8686,.5076,0;5.2163,2.0206,0;6.9904,5.1312,0;-.8653,-.5013,0;5.5813,5.0106,0;7.8153,2.2074,0;1.9981,4.1641,0;4.0908,4.366,0;7.9748,4.9556,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;6.7285,4.0442,0;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;.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;6.8202,5.6013,0;5.6691,5.5028,0;8.1378,2.5895,0;1.5057,4.2509,0;3.5986,4.2781,0;

Duplicates DB00620_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00620_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00620_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00620_t1.sdf

Formula	C₂₁H₂₇FO₆
MW	394.44
InChIKey	RPPDQOVQJOTMSB-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	6
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.24
logP	0.6189
PSA	115.06
MR	98.3112
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.82265
PM7_Total_Energy_ev	-5181.15486
PM7_Electronic_Energy_ev	-45564.13111
PM7_Dipole_Debye	6.89663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.854
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	346.26
PM7_COSMO_Volue_cubic_ang	454.11
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	9.854
PM7_Energy_Gap_ev	9.32
PM7_Global_Hardness_ev	4.66
PM7_Global_Softness_ev	0.2145922746781116
PM7_Chemical_Potential_ev	-5.194
PM7_Electronigativity_ev	5.194
PM7_Back_Donation_Energy_ev	-1.165
PM7_Electrophilicity_ev	2.8945961373390556
OPENEYE_Name	(2~{S})-2-[(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},16~{R},17~{S})-9-fluoro-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-acetaldehyde
SMILES	C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CC(C4(C(C=O)O)O)O)C)O)F)C
Canonical_SMILES	O=C[C@H]([C@@]1(O)[C@H](O)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/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,10,13-17,25-28H,3-4,8-9H2,1-2H3
InChI_3D	1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,10,13-17,25-28H,3-4,8-9H2,1-2H3/t13-,14-,15+,16-,17+,18-,19-,20-,21-/m0/s1
AuxInfo	1/0/N:19,20,7,8,1,3,2,9,10,21,4,5,11,12,13,14,6,15,17,18,16,28,27,22,24,25,23,26/rA:55cCCCCCCCCCCCCCCCCCCCCCOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;s7;;;s8;s9s11;s9;s10;s3s4;s6s13;s10s12s16;s11s14s15;s15;s17;s6;d5;s6;s13;s14;s16;d21;s18;s1;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s23;s24;s25;s26;/rC:0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;6.3461,4.3663,0;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;.8686,.5076,0;5.2163,2.0206,0;6.9904,5.1312,0;-.8653,-.5013,0;5.5813,5.0106,0;7.8153,2.2074,0;1.9981,4.1641,0;4.0908,4.366,0;7.9748,4.9556,0;2.6042,.5123,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;6.7285,4.0442,0;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;.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;6.8202,5.6013,0;5.6691,5.5028,0;8.1378,2.5895,0;1.5057,4.2509,0;3.5986,4.2781,0;
Duplicates	DB00620_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00620_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00620_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00620_t1.sdf