CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11971 (9696)

Formula C₂₇H₂₉F₅O₄S

MW 544.58

InChIKey JUFWQQVHQFDUOD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 4.4

logP 6.9991

PSA 79.82

MR 127.902

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -381.72048

PM7_Total_Energy_ev -7394.61675

PM7_Electronic_Energy_ev -67364.96144

PM7_Dipole_Debye 8.99386

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.546

PM7_LUMO_Energy_ev -0.739

PM7_COSMO_Area_square_ang 456.39

PM7_COSMO_Volue_cubic_ang 586.27

PM7_Electron_Affinity_ev 0.739

PM7_Ionization_Energy_ev 9.546

PM7_Energy_Gap_ev 8.807

PM7_Global_Hardness_ev 4.4035

PM7_Global_Softness_ev 0.22709208584080845

PM7_Chemical_Potential_ev -5.1425

PM7_Electronigativity_ev 5.1425

PM7_Back_Donation_Energy_ev -1.100875

PM7_Electrophilicity_ev 3.002759878505734

OPENEYE_Name (8~{S},11~{R},13~{S},14~{S},17~{S})-17-hydroxy-13-methyl-11-(4-methylsulfonylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

SMILES c1cc(ccc1C2C3=C4C(=CC(=O)CC4)CCC3C5CCC(C5(C2)C)(C(C(F)(F)F)(F)F)O)S(=O)(=O)C

Canonical_SMILES O=C1CCC2=C3[C@H](C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@]4(O)C(C(F)(F)F)(F)F)C)c1ccc(cc1)S(=O)(=O)C

InChI 1/C27H29F5O4S/c1-24-14-21(15-3-7-18(8-4-15)37(2,35)36)23-19-10-6-17(33)13-16(19)5-9-20(23)22(24)11-12-25(24,34)26(28,29)27(30,31)32/h3-4,7-8,13,20-22,34H,5-6,9-12,14H2,1-2H3

InChI_3D 1S/C27H29F5O4S/c1-24-14-21(15-3-7-18(8-4-15)37(2,35)36)23-19-10-6-17(33)13-16(19)5-9-20(23)22(24)11-12-25(24,34)26(28,29)27(30,31)32/h3-4,7-8,13,20-22,34H,5-6,9-12,14H2,1-2H3/t20-,21+,22-,24-,25-/m0/s1

AuxInfo 1/0/N:24,25,1,2,12,14,3,4,15,13,16,17,7,18,5,8,11,6,9,20,19,21,10,22,23,26,27,32,33,34,35,36,28,31,29,30,37/E:(3,4)(7,8)(28,29)(30,31,32)(35,36)/CRV:37.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;d9;s7;s8;s9;s11s13;s12;;s16;;s5s10s18;s10s15;s16s20;s18s21;s17s22;s22;;s23;s26;d11;;;s23;s26;s26;s27;s27;s27;s6s25d29d30;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s31;/rC:2.6432,4.9283,0;1.0128,4.3348,0;2.2993,5.8728,0;.669,5.2794,0;1.9981,4.1641,0;1.3105,6.0532,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5123,0;;2.6037,-.4989,0;.8679,1.5135,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.5967,2.5196,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2187,3.0279,0;5.2163,2.0206,0;.3699,8.6373,0;6.3461,4.3663,0;6.9904,5.1312,0;-.8653,-.5013,0;1.6516,8.0397,0;-.2277,7.3556,0;4.0908,4.366,0;5.5813,5.0106,0;7.1109,3.7221,0;6.2255,5.7754,0;7.7552,4.4869,0;7.6346,5.896,0;.7119,7.6977,0;3.1354,4.8407,0;.692,3.9513,0;2.6219,6.2549,0;.1763,5.3648,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;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;2.1045,2.4317,0;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.8398,8.8084,0;-.0999,8.4663,0;.1989,9.1072,0;4.2608,4.8362,0;

Duplicates DB11971

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11971.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11971.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11971.sdf

Formula	C₂₇H₂₉F₅O₄S
MW	544.58
InChIKey	JUFWQQVHQFDUOD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	4.4
logP	6.9991
PSA	79.82
MR	127.902
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-381.72048
PM7_Total_Energy_ev	-7394.61675
PM7_Electronic_Energy_ev	-67364.96144
PM7_Dipole_Debye	8.99386
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.546
PM7_LUMO_Energy_ev	-0.739
PM7_COSMO_Area_square_ang	456.39
PM7_COSMO_Volue_cubic_ang	586.27
PM7_Electron_Affinity_ev	0.739
PM7_Ionization_Energy_ev	9.546
PM7_Energy_Gap_ev	8.807
PM7_Global_Hardness_ev	4.4035
PM7_Global_Softness_ev	0.22709208584080845
PM7_Chemical_Potential_ev	-5.1425
PM7_Electronigativity_ev	5.1425
PM7_Back_Donation_Energy_ev	-1.100875
PM7_Electrophilicity_ev	3.002759878505734
OPENEYE_Name	(8~{S},11~{R},13~{S},14~{S},17~{S})-17-hydroxy-13-methyl-11-(4-methylsulfonylphenyl)-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILES	c1cc(ccc1C2C3=C4C(=CC(=O)CC4)CCC3C5CCC(C5(C2)C)(C(C(F)(F)F)(F)F)O)S(=O)(=O)C
Canonical_SMILES	O=C1CCC2=C3[C@H](C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@]4(O)C(C(F)(F)F)(F)F)C)c1ccc(cc1)S(=O)(=O)C
InChI	1/C27H29F5O4S/c1-24-14-21(15-3-7-18(8-4-15)37(2,35)36)23-19-10-6-17(33)13-16(19)5-9-20(23)22(24)11-12-25(24,34)26(28,29)27(30,31)32/h3-4,7-8,13,20-22,34H,5-6,9-12,14H2,1-2H3
InChI_3D	1S/C27H29F5O4S/c1-24-14-21(15-3-7-18(8-4-15)37(2,35)36)23-19-10-6-17(33)13-16(19)5-9-20(23)22(24)11-12-25(24,34)26(28,29)27(30,31)32/h3-4,7-8,13,20-22,34H,5-6,9-12,14H2,1-2H3/t20-,21+,22-,24-,25-/m0/s1
AuxInfo	1/0/N:24,25,1,2,12,14,3,4,15,13,16,17,7,18,5,8,11,6,9,20,19,21,10,22,23,26,27,32,33,34,35,36,28,31,29,30,37/E:(3,4)(7,8)(28,29)(30,31,32)(35,36)/CRV:37.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;d9;s7;s8;s9;s11s13;s12;;s16;;s5s10s18;s10s15;s16s20;s18s21;s17s22;s22;;s23;s26;d11;;;s23;s26;s26;s27;s27;s27;s6s25d29d30;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s24;s24;s24;s25;s25;s25;s31;/rC:2.6432,4.9283,0;1.0128,4.3348,0;2.2993,5.8728,0;.669,5.2794,0;1.9981,4.1641,0;1.3105,6.0532,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5123,0;;2.6037,-.4989,0;.8679,1.5135,0;0,1.0056,0;3.4748,.0023,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.5967,2.5196,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2187,3.0279,0;5.2163,2.0206,0;.3699,8.6373,0;6.3461,4.3663,0;6.9904,5.1312,0;-.8653,-.5013,0;1.6516,8.0397,0;-.2277,7.3556,0;4.0908,4.366,0;5.5813,5.0106,0;7.1109,3.7221,0;6.2255,5.7754,0;7.7552,4.4869,0;7.6346,5.896,0;.7119,7.6977,0;3.1354,4.8407,0;.692,3.9513,0;2.6219,6.2549,0;.1763,5.3648,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;.5458,1.8959,0;1.19,1.8959,0;-.4922,.9178,0;-.1728,1.4748,0;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;2.1045,2.4317,0;3.4764,1.5071,0;4.4764,1.0252,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;.8398,8.8084,0;-.0999,8.4663,0;.1989,9.1072,0;4.2608,4.8362,0;
Duplicates	DB11971
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11971.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11971.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11971.sdf