CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13491 (11250)

Formula C₂₂H₂₉FO₅

MW 392.47

InChIKey SLVCCRYLKTYUQP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

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 1.28

logP 2.0382

PSA 94.83

MR 101.956

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -250.10488

PM7_Total_Energy_ev -5036.013

PM7_Electronic_Energy_ev -44989.94711

PM7_Dipole_Debye 7.60989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.802

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 358.6

PM7_COSMO_Volue_cubic_ang 467.99

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 9.802

PM7_Energy_Gap_ev 9.325

PM7_Global_Hardness_ev 4.6625

PM7_Global_Softness_ev 0.21447721179624665

PM7_Chemical_Potential_ev -5.1395

PM7_Electronigativity_ev 5.1395

PM7_Back_Donation_Energy_ev -1.165625

PM7_Electrophilicity_ev 2.832649892761394

OPENEYE_Name (8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},17~{R})-9-fluoro-11,17-dihydroxy-17-[(2~{S})-2-hydroxypropanoyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

SMILES C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CCC4(C(=O)C(C)O)O)C)O)F)C

Canonical_SMILES O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)[C@@H](O)C)C)C

InChI 1/C22H29FO5/c1-12(24)18(27)21(28)9-7-15-16-5-4-13-10-14(25)6-8-19(13,2)22(16,23)17(26)11-20(15,21)3/h6,8,10,12,15-17,24,26,28H,4-5,7,9,11H2,1-3H3

InChI_3D 1S/C22H29FO5/c1-12(24)18(27)21(28)9-7-15-16-5-4-13-10-14(25)6-8-19(13,2)22(16,23)17(26)11-20(15,21)3/h6,8,10,12,15-17,24,26,28H,4-5,7,9,11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1

AuxInfo 1/0/N:21,19,20,7,8,1,9,3,10,2,11,22,4,5,13,12,14,6,15,17,16,18,28,27,23,25,24,26/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;s7;;s9;;s8;s9s12;s11;s3s4;s6s10;s11s13s16;s12s14s15;s15;s17;;s6s21;d5;d6;s14;s16;s22;s18;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s25;s26;s27;/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;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;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;8.3151,4.0153,0;7.3306,4.1908,0;-.8653,-.5013,0;6.0059,5.3067,0;1.9981,4.1641,0;4.0908,4.366,0;7.5061,5.1753,0;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;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1045,2.4317,0;.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;8.4028,4.5075,0;8.2273,3.5231,0;8.8073,3.9275,0;7.2428,3.6986,0;1.5057,4.2509,0;4.2608,4.8362,0;7.1237,5.4974,0;

Duplicates DB13491

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13491.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13491.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13491.sdf

Formula	C₂₂H₂₉FO₅
MW	392.47
InChIKey	SLVCCRYLKTYUQP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
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	1.28
logP	2.0382
PSA	94.83
MR	101.956
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-250.10488
PM7_Total_Energy_ev	-5036.013
PM7_Electronic_Energy_ev	-44989.94711
PM7_Dipole_Debye	7.60989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.802
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	358.6
PM7_COSMO_Volue_cubic_ang	467.99
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	9.802
PM7_Energy_Gap_ev	9.325
PM7_Global_Hardness_ev	4.6625
PM7_Global_Softness_ev	0.21447721179624665
PM7_Chemical_Potential_ev	-5.1395
PM7_Electronigativity_ev	5.1395
PM7_Back_Donation_Energy_ev	-1.165625
PM7_Electrophilicity_ev	2.832649892761394
OPENEYE_Name	(8~{S},9~{R},10~{S},11~{S},13~{S},14~{S},17~{R})-9-fluoro-11,17-dihydroxy-17-[(2~{S})-2-hydroxypropanoyl]-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILES	C1=CC2(C(=CC1=O)CCC3C2(C(CC4(C3CCC4(C(=O)C(C)O)O)C)O)F)C
Canonical_SMILES	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)[C@@H](O)C)C)C
InChI	1/C22H29FO5/c1-12(24)18(27)21(28)9-7-15-16-5-4-13-10-14(25)6-8-19(13,2)22(16,23)17(26)11-20(15,21)3/h6,8,10,12,15-17,24,26,28H,4-5,7,9,11H2,1-3H3
InChI_3D	1S/C22H29FO5/c1-12(24)18(27)21(28)9-7-15-16-5-4-13-10-14(25)6-8-19(13,2)22(16,23)17(26)11-20(15,21)3/h6,8,10,12,15-17,24,26,28H,4-5,7,9,11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
AuxInfo	1/0/N:21,19,20,7,8,1,9,3,10,2,11,22,4,5,13,12,14,6,15,17,16,18,28,27,23,25,24,26/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;s4;s7;;s9;;s8;s9s12;s11;s3s4;s6s10;s11s13s16;s12s14s15;s15;s17;;s6s21;d5;d6;s14;s16;s22;s18;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s25;s26;s27;/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;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;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;8.3151,4.0153,0;7.3306,4.1908,0;-.8653,-.5013,0;6.0059,5.3067,0;1.9981,4.1641,0;4.0908,4.366,0;7.5061,5.1753,0;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;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;3.4764,1.5071,0;4.4764,1.0252,0;2.1045,2.4317,0;.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;8.4028,4.5075,0;8.2273,3.5231,0;8.8073,3.9275,0;7.2428,3.6986,0;1.5057,4.2509,0;4.2608,4.8362,0;7.1237,5.4974,0;
Duplicates	DB13491
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13491.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13491.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13491.sdf