CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190469 (104473)

Formula C₁₈H₂₃O₅S

MW 351.44

InChIKey JSUDNGPWAXYETN-ZEHNZQLUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 5

HB_Donor 2

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 1.34

logP 4.5171

PSA 92.21

MR 91.4858

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.96496

PM7_Total_Energy_ev -4177.70457

PM7_Electronic_Energy_ev -33012.17494

PM7_Dipole_Debye 23.11348

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.945

PM7_LUMO_Energy_ev 1.778

PM7_COSMO_Area_square_ang 334

PM7_COSMO_Volue_cubic_ang 403.76

PM7_Electron_Affinity_ev -1.778

PM7_Ionization_Energy_ev 5.945

PM7_Energy_Gap_ev 7.723

PM7_Global_Hardness_ev 3.8615

PM7_Global_Softness_ev 0.25896672277612326

PM7_Chemical_Potential_ev -2.0835

PM7_Electronigativity_ev 2.0835

PM7_Back_Donation_Energy_ev -0.965375

PM7_Electrophilicity_ev 0.562083678622297

OPENEYE_Name [(8~{R},9~{S},13~{S},14~{S},17~{S})-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfate

SMILES c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OS(=O)(=O)[O-])C)O

Canonical_SMILES Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OS(=O)(=O)O)C

InChI 1/C18H24O5S/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/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/fC18H23O5S/q-1

InChI_3D 1S/C18H24O5S/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/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1

AuxInfo 1/1/N:18,7,2,8,1,10,11,9,12,3,5,6,4,13,14,15,16,17,22,19,20,21,23,24/E:(20,21,22)/F:m/E:m/CRV:24.6/rA:47cCCCCCCCCCCCCCCCCCCO-OOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;;s10;s9;s4s9;s8s13;s10s14;s11;s12s15s16;s17;;;;s6;s16;s19d20d21s23;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s22;/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;3.4748,.0023,0;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;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;7.6346,5.896,0;7.7552,4.4869,0;6.2255,5.7754,0;-.8653,-.5013,0;6.3461,4.3663,0;6.9904,5.1312,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;3.4764,1.5071,0;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;-.8646,-1.0013,0;

Duplicates ChEBI190469

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190469.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190469.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190469.sdf

Formula	C₁₈H₂₃O₅S
MW	351.44
InChIKey	JSUDNGPWAXYETN-ZEHNZQLUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	5
HB_Donor	2
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	1.34
logP	4.5171
PSA	92.21
MR	91.4858
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.96496
PM7_Total_Energy_ev	-4177.70457
PM7_Electronic_Energy_ev	-33012.17494
PM7_Dipole_Debye	23.11348
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.945
PM7_LUMO_Energy_ev	1.778
PM7_COSMO_Area_square_ang	334
PM7_COSMO_Volue_cubic_ang	403.76
PM7_Electron_Affinity_ev	-1.778
PM7_Ionization_Energy_ev	5.945
PM7_Energy_Gap_ev	7.723
PM7_Global_Hardness_ev	3.8615
PM7_Global_Softness_ev	0.25896672277612326
PM7_Chemical_Potential_ev	-2.0835
PM7_Electronigativity_ev	2.0835
PM7_Back_Donation_Energy_ev	-0.965375
PM7_Electrophilicity_ev	0.562083678622297
OPENEYE_Name	[(8~{R},9~{S},13~{S},14~{S},17~{S})-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfate
SMILES	c1cc(cc2c1C3CCC4(C(C3CC2)CCC4OS(=O)(=O)[O-])C)O
Canonical_SMILES	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OS(=O)(=O)O)C
InChI	1/C18H24O5S/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/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/fC18H23O5S/q-1
InChI_3D	1S/C18H24O5S/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/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,17+,18+/m1/s1
AuxInfo	1/1/N:18,7,2,8,1,10,11,9,12,3,5,6,4,13,14,15,16,17,22,19,20,21,23,24/E:(20,21,22)/F:m/E:m/CRV:24.6/rA:47cCCCCCCCCCCCCCCCCCCO-OOOOSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;s5;s7;;;s10;s9;s4s9;s8s13;s10s14;s11;s12s15s16;s17;;;;s6;s16;s19d20d21s23;s1;s2;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s22;/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;3.4748,.0023,0;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;3.4759,1.0071,0;4.3477,1.5084,0;5.2187,3.0279,0;4.349,2.5184,0;5.2163,2.0206,0;7.6346,5.896,0;7.7552,4.4869,0;6.2255,5.7754,0;-.8653,-.5013,0;6.3461,4.3663,0;6.9904,5.1312,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;3.9673,.0885,0;3.6452,-.4678,0;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;3.4764,1.5071,0;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;-.8646,-1.0013,0;
Duplicates	ChEBI190469
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190469.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190469.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190469.sdf