CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05804 (5570)

Formula C₁₉H₂₈O₅S

MW 368.49

InChIKey CZWCKYRVOZZJNM-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 4.7871

PSA 89.05

MR 95.8178

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.17504

PM7_Total_Energy_ev -4366.10609

PM7_Electronic_Energy_ev -36550.77837

PM7_Dipole_Debye 2.95109

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.601

PM7_LUMO_Energy_ev -0.155

PM7_COSMO_Area_square_ang 353.61

PM7_COSMO_Volue_cubic_ang 435.71

PM7_Electron_Affinity_ev 0.155

PM7_Ionization_Energy_ev 9.601

PM7_Energy_Gap_ev 9.446

PM7_Global_Hardness_ev 4.723

PM7_Global_Softness_ev 0.21172983273343213

PM7_Chemical_Potential_ev -4.878

PM7_Electronigativity_ev 4.878

PM7_Back_Donation_Energy_ev -1.18075

PM7_Electrophilicity_ev 2.51904340461571

OPENEYE_Name [(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate

SMILES C1=C2CC(CCC2(C3CCC4(C(=O)CCC4C3C1)C)C)OS(=O)(=O)O

Canonical_SMILES O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)O

InChI 1/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/f/h21H

InChI_3D 1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1

AuxInfo 1/1/N:18,19,1,4,7,6,9,8,10,11,5,2,15,12,13,14,3,16,17,20,21,22,23,24,25/E:(21,22,23)/F:18,19,1,4,7,6,9,8,10,11,5,2,15,12,13,14,3,16,17,20,23,21,22,24,25/E:(22,23)/CRV:25.6/rA:53cCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;s6;;;s9;s8;s4;s7s12;s8s12;s5s9;s2s10s14;s3s11s13;s16;s17;d3;;;;s15;d21d22s23s24;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s23;/rC:2.6037,-.4989,0;1.7371,0,0;5.2187,3.0279,0;3.4748,.0023,0;.8679,-.4977,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;5.2185,4.0279,0;.0048,-2.9262,0;-1.8759,-2.2458,0;-1.2757,-3.5263,0;-.5953,-1.6456,0;-.9355,-2.586,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;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;-.4925,.0863,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.9536,-3.9087,0;

Duplicates DB05804

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05804.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05804.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05804.sdf

Formula	C₁₉H₂₈O₅S
MW	368.49
InChIKey	CZWCKYRVOZZJNM-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	4.7871
PSA	89.05
MR	95.8178
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.17504
PM7_Total_Energy_ev	-4366.10609
PM7_Electronic_Energy_ev	-36550.77837
PM7_Dipole_Debye	2.95109
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.601
PM7_LUMO_Energy_ev	-0.155
PM7_COSMO_Area_square_ang	353.61
PM7_COSMO_Volue_cubic_ang	435.71
PM7_Electron_Affinity_ev	0.155
PM7_Ionization_Energy_ev	9.601
PM7_Energy_Gap_ev	9.446
PM7_Global_Hardness_ev	4.723
PM7_Global_Softness_ev	0.21172983273343213
PM7_Chemical_Potential_ev	-4.878
PM7_Electronigativity_ev	4.878
PM7_Back_Donation_Energy_ev	-1.18075
PM7_Electrophilicity_ev	2.51904340461571
OPENEYE_Name	[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES	C1=C2CC(CCC2(C3CCC4(C(=O)CCC4C3C1)C)C)OS(=O)(=O)O
Canonical_SMILES	O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)O
InChI	1/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/f/h21H
InChI_3D	1S/C19H28O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,13-16H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,18-,19-/m0/s1
AuxInfo	1/1/N:18,19,1,4,7,6,9,8,10,11,5,2,15,12,13,14,3,16,17,20,21,22,23,24,25/E:(21,22,23)/F:18,19,1,4,7,6,9,8,10,11,5,2,15,12,13,14,3,16,17,20,23,21,22,24,25/E:(22,23)/CRV:25.6/rA:53cCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;s6;;;s9;s8;s4;s7s12;s8s12;s5s9;s2s10s14;s3s11s13;s16;s17;d3;;;;s15;d21d22s23s24;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s23;/rC:2.6037,-.4989,0;1.7371,0,0;5.2187,3.0279,0;3.4748,.0023,0;.8679,-.4977,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;5.2185,4.0279,0;.0048,-2.9262,0;-1.8759,-2.2458,0;-1.2757,-3.5263,0;-.5953,-1.6456,0;-.9355,-2.586,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.4922,.9178,0;-.1728,1.4748,0;.5458,1.8959,0;1.19,1.8959,0;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;-.4925,.0863,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;-.9536,-3.9087,0;
Duplicates	DB05804
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05804.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05804.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05804.sdf