CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05340_m1_s0 (5402)

Formula C₂₈H₃₁O₉S

MW 543.61

InChIKey WVKSUFYQOHQCMM-FKUYFNPTNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 9

HB_Donor 3

HB_Acceptor 8

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 0.44

logP 3.7498

PSA 163.65

MR 136.558

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -366.79114

PM7_Total_Energy_ev -6693.71232

PM7_Electronic_Energy_ev -65452.98014

PM7_Dipole_Debye 21.06878

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.452

PM7_LUMO_Energy_ev 1.122

PM7_COSMO_Area_square_ang 471.47

PM7_COSMO_Volue_cubic_ang 615.13

PM7_Electron_Affinity_ev -1.122

PM7_Ionization_Energy_ev 6.452

PM7_Energy_Gap_ev 7.574

PM7_Global_Hardness_ev 3.787

PM7_Global_Softness_ev 0.2640612622128334

PM7_Chemical_Potential_ev -2.665

PM7_Electronigativity_ev 2.665

PM7_Back_Donation_Energy_ev -0.94675

PM7_Electrophilicity_ev 0.9377112490097703

OPENEYE_Name 3-[2-[(8~{R},9~{S},10~{R},11~{S},13~{R},14~{S},17~{S})-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]carbonylbenzenesulfonate

SMILES c1cc(cc(c1)S(=O)(=O)[O-])C(=O)OCC(=O)C2(CCC3C2(CC(C4C3CCC5=CC(=O)C=CC54C)O)C)O

Canonical_SMILES O=C1C=C[C@]2(C(=C1)CC[C@H]1[C@@H]2[C@@H](O)C[C@@]2([C@H]1CC[C@@]2(O)C(=O)COC(=O)c1cccc(c1)S(=O)(=O)O)C)C

InChI 1/C28H32O9S/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36)/p-1/fC28H31O9S/q-1

InChI_3D 1S/C28H32O9S/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36)/t20-,21+,22+,24-,26+,27-,28-/m1/s1

AuxInfo 1/1/N:26,27,1,2,3,14,15,7,16,9,17,4,8,18,28,5,10,11,6,19,20,22,13,21,12,23,25,24,30,35,32,31,36,29,33,34,37,38/E:(34,35,36)/F:m/E:m/CRV:38.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7;d8;s7s8;s5;;s10;s14;;s16;;s15;s16s19;s19;s18s21;s9s10s21;s13s17;s18s20s24;s23;s25;s13;;d11;d12;d13;;;s22;s24;s12s28;s6s29d33d34;s1;s2;s3;s4;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s35;s36;/rC:3.0124,8.4787,0;3.3567,7.5398,0;3.6588,9.2484,0;4.9874,8.1326,0;4.3409,7.3629,0;4.6496,9.0793,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.6812,6.4225,0;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;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.0059,5.3067,0;5.9359,10.6108,0;-.8653,-.5013,0;4.0369,5.6577,0;7.3306,4.1908,0;4.527,10.4882,0;6.0585,9.2019,0;1.9981,4.1641,0;4.5742,3.7925,0;5.6657,6.247,0;5.2928,9.8451,0;2.5199,8.565,0;3.0351,7.157,0;3.4866,9.7179,0;5.4795,8.0441,0;-.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;2.6027,1.0123,0;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;5.5357,5.1366,0;6.4761,5.4768,0;1.5057,4.2509,0;4.7442,4.2627,0;

Duplicates DB05340_m1_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05340_m1_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05340_m1_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05340_m1_s0.sdf

Formula	C₂₈H₃₁O₉S
MW	543.61
InChIKey	WVKSUFYQOHQCMM-FKUYFNPTNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	9
HB_Donor	3
HB_Acceptor	8
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	0.44
logP	3.7498
PSA	163.65
MR	136.558
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-366.79114
PM7_Total_Energy_ev	-6693.71232
PM7_Electronic_Energy_ev	-65452.98014
PM7_Dipole_Debye	21.06878
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.452
PM7_LUMO_Energy_ev	1.122
PM7_COSMO_Area_square_ang	471.47
PM7_COSMO_Volue_cubic_ang	615.13
PM7_Electron_Affinity_ev	-1.122
PM7_Ionization_Energy_ev	6.452
PM7_Energy_Gap_ev	7.574
PM7_Global_Hardness_ev	3.787
PM7_Global_Softness_ev	0.2640612622128334
PM7_Chemical_Potential_ev	-2.665
PM7_Electronigativity_ev	2.665
PM7_Back_Donation_Energy_ev	-0.94675
PM7_Electrophilicity_ev	0.9377112490097703
OPENEYE_Name	3-[2-[(8~{R},9~{S},10~{R},11~{S},13~{R},14~{S},17~{S})-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]carbonylbenzenesulfonate
SMILES	c1cc(cc(c1)S(=O)(=O)[O-])C(=O)OCC(=O)C2(CCC3C2(CC(C4C3CCC5=CC(=O)C=CC54C)O)C)O
Canonical_SMILES	O=C1C=C[C@]2(C(=C1)CC[C@H]1[C@@H]2[C@@H](O)C[C@@]2([C@H]1CC[C@@]2(O)C(=O)COC(=O)c1cccc(c1)S(=O)(=O)O)C)C
InChI	1/C28H32O9S/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36)/p-1/fC28H31O9S/q-1
InChI_3D	1S/C28H32O9S/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36)/t20-,21+,22+,24-,26+,27-,28-/m1/s1
AuxInfo	1/1/N:26,27,1,2,3,14,15,7,16,9,17,4,8,18,28,5,10,11,6,19,20,22,13,21,12,23,25,24,30,35,32,31,36,29,33,34,37,38/E:(34,35,36)/F:m/E:m/CRV:38.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;d7;d8;s7s8;s5;;s10;s14;;s16;;s15;s16s19;s19;s18s21;s9s10s21;s13s17;s18s20s24;s23;s25;s13;;d11;d12;d13;;;s22;s24;s12s28;s6s29d33d34;s1;s2;s3;s4;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s35;s36;/rC:3.0124,8.4787,0;3.3567,7.5398,0;3.6588,9.2484,0;4.9874,8.1326,0;4.3409,7.3629,0;4.6496,9.0793,0;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;;4.6812,6.4225,0;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;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.0059,5.3067,0;5.9359,10.6108,0;-.8653,-.5013,0;4.0369,5.6577,0;7.3306,4.1908,0;4.527,10.4882,0;6.0585,9.2019,0;1.9981,4.1641,0;4.5742,3.7925,0;5.6657,6.247,0;5.2928,9.8451,0;2.5199,8.565,0;3.0351,7.157,0;3.4866,9.7179,0;5.4795,8.0441,0;-.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;2.6027,1.0123,0;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;5.5357,5.1366,0;6.4761,5.4768,0;1.5057,4.2509,0;4.7442,4.2627,0;
Duplicates	DB05340_m1_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05340_m1_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05340_m1_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/DB05340_m1_s0.sdf