CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00947_s0 (1110)

Formula C₃₂H₄₇F₅O₃S

MW 606.78

InChIKey VWUXBMIQPBEWFH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 91

Rotat_Bonds 14

Unbranched_Chain 9

Chiral_Centers 6

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 7.82

logP 9.5483

PSA 76.74

MR 156.933

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -424.16874

PM7_Total_Energy_ev -7958.47838

PM7_Electronic_Energy_ev -69036.47971

PM7_Dipole_Debye 6.68086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev 0.22

PM7_COSMO_Area_square_ang 618.96

PM7_COSMO_Volue_cubic_ang 734.2

PM7_Electron_Affinity_ev -0.22

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 9.025

PM7_Global_Hardness_ev 4.5125

PM7_Global_Softness_ev 0.22160664819944598

PM7_Chemical_Potential_ev -4.2925

PM7_Electronigativity_ev 4.2925

PM7_Back_Donation_Energy_ev -1.128125

PM7_Electrophilicity_ev 2.0416128808864267

OPENEYE_Name (7~{R},8~{S},9~{R},13~{R},14~{R},17~{S})-13-methyl-7-[9-[(~{R})-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

SMILES c1cc(cc2c1C3CCC4(C(C3C(C2)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)CCC4O)C)O

Canonical_SMILES O=[S@@](CCCC(C(F)(F)F)(F)F)CCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2[C@H]1[C@H]1CC[C@@H]([C@@]1(CC2)C)O

InChI 1/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3

InChI_3D 1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26+,27-,28+,29+,30-,41-/m1/s1

AuxInfo 1/0/N:18,23,22,24,21,25,20,26,27,19,2,1,9,10,8,28,11,29,30,7,3,15,5,6,4,12,13,16,14,17,31,32,36,37,38,39,40,34,35,33,41/E:(33,34)(35,36,37)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;;;s9;s8;s4s8;s9;s12s13;s7s14;s10;s11s13s16;s17;s15;s19;s20;s21;s22;s23;s24;s25;;s27;s26;s27;s28;s31;;s6;s16;s31;s31;s32;s32;s32;s29s30d33;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;s35;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;2.6037,-.4989,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;3.4748,.0023,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;5.1986,.3041,0;5.371,-.681,0;5.5435,-1.666,0;5.7159,-2.651,0;5.8883,-3.636,0;6.0608,-4.621,0;6.2332,-5.6061,0;6.4057,-6.5911,0;8.6291,-9.2475,0;9.5684,-9.5906,0;6.5781,-7.5761,0;7.6898,-8.9043,0;10.5076,-9.9338,0;11.4469,-10.277,0;5.9837,-9.203,0;-.8653,-.5013,0;6.3461,4.3663,0;10.8508,-8.9945,0;10.1645,-10.8731,0;11.7901,-9.3377,0;11.1037,-11.2162,0;12.3862,-10.6202,0;6.7505,-8.5611,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;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;2.6027,1.0123,0;3.9151,1.7591,0;3.4764,1.5071,0;3.6452,-.4678,0;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.6911,.3903,0;5.1124,.7966,0;5.8635,-.5947,0;4.8785,-.7672,0;6.036,-1.5798,0;5.051,-1.7522,0;6.2084,-2.5648,0;5.2234,-2.7372,0;6.3809,-3.5498,0;5.3958,-3.7222,0;6.5533,-4.5348,0;5.5683,-4.7073,0;6.7257,-5.5198,0;5.7407,-5.6923,0;6.8982,-6.5049,0;5.9132,-6.6773,0;8.4575,-9.7171,0;8.8007,-8.7778,0;9.7399,-9.121,0;9.3968,-10.0603,0;7.0706,-7.4899,0;6.0856,-7.6623,0;7.5182,-9.3739,0;7.8614,-8.4346,0;-.8646,-1.0013,0;6.176,4.8365,0;

Duplicates DB00947_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00947_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00947_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00947_s0.sdf

Formula	C₃₂H₄₇F₅O₃S
MW	606.78
InChIKey	VWUXBMIQPBEWFH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	91
Rotat_Bonds	14
Unbranched_Chain	9
Chiral_Centers	6
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	7.82
logP	9.5483
PSA	76.74
MR	156.933
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-424.16874
PM7_Total_Energy_ev	-7958.47838
PM7_Electronic_Energy_ev	-69036.47971
PM7_Dipole_Debye	6.68086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	0.22
PM7_COSMO_Area_square_ang	618.96
PM7_COSMO_Volue_cubic_ang	734.2
PM7_Electron_Affinity_ev	-0.22
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	9.025
PM7_Global_Hardness_ev	4.5125
PM7_Global_Softness_ev	0.22160664819944598
PM7_Chemical_Potential_ev	-4.2925
PM7_Electronigativity_ev	4.2925
PM7_Back_Donation_Energy_ev	-1.128125
PM7_Electrophilicity_ev	2.0416128808864267
OPENEYE_Name	(7~{R},8~{S},9~{R},13~{R},14~{R},17~{S})-13-methyl-7-[9-[(~{R})-4,4,5,5,5-pentafluoropentylsulfinyl]nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES	c1cc(cc2c1C3CCC4(C(C3C(C2)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)CCC4O)C)O
Canonical_SMILES	O=[S@@](CCCC(C(F)(F)F)(F)F)CCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2[C@H]1[C@H]1CC[C@@H]([C@@]1(CC2)C)O
InChI	1/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3
InChI_3D	1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26+,27-,28+,29+,30-,41-/m1/s1
AuxInfo	1/0/N:18,23,22,24,21,25,20,26,27,19,2,1,9,10,8,28,11,29,30,7,3,15,5,6,4,12,13,16,14,17,31,32,36,37,38,39,40,34,35,33,41/E:(33,34)(35,36,37)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFFFFFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;;;s9;s8;s4s8;s9;s12s13;s7s14;s10;s11s13s16;s17;s15;s19;s20;s21;s22;s23;s24;s25;;s27;s26;s27;s28;s31;;s6;s16;s31;s31;s32;s32;s32;s29s30d33;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s34;s35;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;2.6037,-.4989,0;2.5967,2.5196,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;2.6012,1.5123,0;4.3477,1.5084,0;3.4759,1.0071,0;3.4748,.0023,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;5.1986,.3041,0;5.371,-.681,0;5.5435,-1.666,0;5.7159,-2.651,0;5.8883,-3.636,0;6.0608,-4.621,0;6.2332,-5.6061,0;6.4057,-6.5911,0;8.6291,-9.2475,0;9.5684,-9.5906,0;6.5781,-7.5761,0;7.6898,-8.9043,0;10.5076,-9.9338,0;11.4469,-10.277,0;5.9837,-9.203,0;-.8653,-.5013,0;6.3461,4.3663,0;10.8508,-8.9945,0;10.1645,-10.8731,0;11.7901,-9.3377,0;11.1037,-11.2162,0;12.3862,-10.6202,0;6.7505,-8.5611,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;2.1045,2.4317,0;2.4257,2.9894,0;6.5915,1.5054,0;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;2.6027,1.0123,0;3.9151,1.7591,0;3.4764,1.5071,0;3.6452,-.4678,0;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;5.6911,.3903,0;5.1124,.7966,0;5.8635,-.5947,0;4.8785,-.7672,0;6.036,-1.5798,0;5.051,-1.7522,0;6.2084,-2.5648,0;5.2234,-2.7372,0;6.3809,-3.5498,0;5.3958,-3.7222,0;6.5533,-4.5348,0;5.5683,-4.7073,0;6.7257,-5.5198,0;5.7407,-5.6923,0;6.8982,-6.5049,0;5.9132,-6.6773,0;8.4575,-9.7171,0;8.8007,-8.7778,0;9.7399,-9.121,0;9.3968,-10.0603,0;7.0706,-7.4899,0;6.0856,-7.6623,0;7.5182,-9.3739,0;7.8614,-8.4346,0;-.8646,-1.0013,0;6.176,4.8365,0;
Duplicates	DB00947_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00947_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00947_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00947_s0.sdf