CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14624 (11911)

Formula C₁₈H₂₆O₅S

MW 354.46

InChIKey SKZMVWBZTQNCKW-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 53

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 1.63

logP 4.397

PSA 89.05

MR 91.2708

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.18971

PM7_Total_Energy_ev -4216.17442

PM7_Electronic_Energy_ev -34206.74548

PM7_Dipole_Debye 4.40418

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.883

PM7_LUMO_Energy_ev -0.202

PM7_COSMO_Area_square_ang 341.71

PM7_COSMO_Volue_cubic_ang 417.34

PM7_Electron_Affinity_ev 0.202

PM7_Ionization_Energy_ev 9.883

PM7_Energy_Gap_ev 9.681

PM7_Global_Hardness_ev 4.8405

PM7_Global_Softness_ev 0.20659022828220225

PM7_Chemical_Potential_ev -5.0425

PM7_Electronigativity_ev 5.0425

PM7_Back_Donation_Energy_ev -1.210125

PM7_Electrophilicity_ev 2.6264648538374136

OPENEYE_Name [(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate

SMILES C1=C2CCC3C(C2CCC1=O)CCC4(C3CCC4OS(=O)(=O)O)C

Canonical_SMILES O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OS(=O)(=O)O)C

InChI 1/C18H26O5S/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)23-24(20,21)22/h10,13-17H,2-9H2,1H3,(H,20,21,22)/f/h20H

InChI_3D 1S/C18H26O5S/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)23-24(20,21)22/h10,13-17H,2-9H2,1H3,(H,20,21,22)/t13-,14+,15+,16-,17-,18-/m0/s1

AuxInfo 1/1/N:18,4,5,6,7,8,10,9,11,1,2,3,12,14,13,15,16,17,19,20,21,22,23,24/E:(20,21,22)/F:18,4,5,6,7,8,10,9,11,1,2,3,12,14,13,15,16,17,19,22,20,21,23,24/E:(21,22)/CRV:24.6/rA:50cCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;s5;;;s8;s9;s2s7;s6;s9s12s13;s8s13;s10;s11s15s16;s17;d3;;;;s16;d20d21s22s23;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;s22;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;6.2255,5.7754,0;7.7552,4.4869,0;7.6346,5.896,0;6.3461,4.3663,0;6.9904,5.1312,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;7.4645,6.3662,0;

Duplicates DB14624

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14624.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14624.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14624.sdf

Formula	C₁₈H₂₆O₅S
MW	354.46
InChIKey	SKZMVWBZTQNCKW-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	53
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	1.63
logP	4.397
PSA	89.05
MR	91.2708
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.18971
PM7_Total_Energy_ev	-4216.17442
PM7_Electronic_Energy_ev	-34206.74548
PM7_Dipole_Debye	4.40418
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.883
PM7_LUMO_Energy_ev	-0.202
PM7_COSMO_Area_square_ang	341.71
PM7_COSMO_Volue_cubic_ang	417.34
PM7_Electron_Affinity_ev	0.202
PM7_Ionization_Energy_ev	9.883
PM7_Energy_Gap_ev	9.681
PM7_Global_Hardness_ev	4.8405
PM7_Global_Softness_ev	0.20659022828220225
PM7_Chemical_Potential_ev	-5.0425
PM7_Electronigativity_ev	5.0425
PM7_Back_Donation_Energy_ev	-1.210125
PM7_Electrophilicity_ev	2.6264648538374136
OPENEYE_Name	[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
SMILES	C1=C2CCC3C(C2CCC1=O)CCC4(C3CCC4OS(=O)(=O)O)C
Canonical_SMILES	O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OS(=O)(=O)O)C
InChI	1/C18H26O5S/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)23-24(20,21)22/h10,13-17H,2-9H2,1H3,(H,20,21,22)/f/h20H
InChI_3D	1S/C18H26O5S/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)23-24(20,21)22/h10,13-17H,2-9H2,1H3,(H,20,21,22)/t13-,14+,15+,16-,17-,18-/m0/s1
AuxInfo	1/1/N:18,4,5,6,7,8,10,9,11,1,2,3,12,14,13,15,16,17,19,20,21,22,23,24/E:(20,21,22)/F:18,4,5,6,7,8,10,9,11,1,2,3,12,14,13,15,16,17,19,22,20,21,23,24/E:(21,22)/CRV:24.6/rA:50cCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;s5;;;s8;s9;s2s7;s6;s9s12s13;s8s13;s10;s11s15s16;s17;d3;;;;s16;d20d21s22s23;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s18;s18;s18;s22;/rC:.8679,-.4977,0;1.7371,0,0;;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;3.4743,3.0237,0;1.7358,1.0056,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;-.8653,-.5013,0;6.2255,5.7754,0;7.7552,4.4869,0;7.6346,5.896,0;6.3461,4.3663,0;6.9904,5.1312,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;-.4922,.9178,0;-.1728,1.4748,0;3.9673,.0885,0;3.6452,-.4678,0;.5458,1.8959,0;1.19,1.8959,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;3.1535,3.4072,0;3.796,3.4064,0;1.3022,.7566,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;4.8965,3.4102,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;7.4645,6.3662,0;
Duplicates	DB14624
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14624.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14624.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14624.sdf