CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190485 (104474)

Formula C₁₉H₂₇O₅S

MW 367.48

InChIKey WAQBISPOEAOCOG-ARROHWDVNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 4.7871

PSA 89.05

MR 95.8178

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -275.465

PM7_Total_Energy_ev -4354.80482

PM7_Electronic_Energy_ev -36961.03903

PM7_Dipole_Debye 19.3776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.026

PM7_LUMO_Energy_ev 1.712

PM7_COSMO_Area_square_ang 344.19

PM7_COSMO_Volue_cubic_ang 433.24

PM7_Electron_Affinity_ev -1.712

PM7_Ionization_Energy_ev 6.026

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -2.157

PM7_Electronigativity_ev 2.157

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 0.6012728095115016

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

SMILES C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4OS(=O)(=O)[O-])C

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

InChI 1/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/p-1/fC19H27O5S/q-1

InChI_3D 1S/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17+,18-,19-/m0/s1

AuxInfo 1/1/N:18,19,4,6,8,10,5,9,7,11,1,2,3,12,14,13,15,16,17,21,20,22,23,24,25/E:(21,22,23)/F:m/E:m/CRV:25.6/rA:52cCCCCCCCCCCCCCCCCCCCO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;s5;;;s8;s9;s6;s9s12;s8s12;s10;s2s7s13;s11s14s15;s16;s17;;d3;;;s15;s20d22d23s24;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;/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;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;7.6346,5.896,0;-.8653,-.5013,0;7.7552,4.4869,0;6.2255,5.7754,0;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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;4.8965,3.4102,0;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;

Duplicates ChEBI190485;ChEBI190489

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190485.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190485.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190485.sdf

Formula	C₁₉H₂₇O₅S
MW	367.48
InChIKey	WAQBISPOEAOCOG-ARROHWDVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	4.7871
PSA	89.05
MR	95.8178
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-275.465
PM7_Total_Energy_ev	-4354.80482
PM7_Electronic_Energy_ev	-36961.03903
PM7_Dipole_Debye	19.3776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.026
PM7_LUMO_Energy_ev	1.712
PM7_COSMO_Area_square_ang	344.19
PM7_COSMO_Volue_cubic_ang	433.24
PM7_Electron_Affinity_ev	-1.712
PM7_Ionization_Energy_ev	6.026
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-2.157
PM7_Electronigativity_ev	2.157
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	0.6012728095115016
OPENEYE_Name	[(8~{R},9~{S},10~{R},13~{S},14~{S},17~{R})-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] sulfate
SMILES	C1=C2CCC3C(C2(CCC1=O)C)CCC4(C3CCC4OS(=O)(=O)[O-])C
Canonical_SMILES	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2OS(=O)(=O)O)C)C
InChI	1/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/p-1/fC19H27O5S/q-1
InChI_3D	1S/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17+,18-,19-/m0/s1
AuxInfo	1/1/N:18,19,4,6,8,10,5,9,7,11,1,2,3,12,14,13,15,16,17,21,20,22,23,24,25/E:(21,22,23)/F:m/E:m/CRV:25.6/rA:52cCCCCCCCCCCCCCCCCCCCO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4;s5;;;s8;s9;s6;s9s12;s8s12;s10;s2s7s13;s11s14s15;s16;s17;;d3;;;s15;s20d22d23s24;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;/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;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;5.2187,3.0279,0;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;7.6346,5.896,0;-.8653,-.5013,0;7.7552,4.4869,0;6.2255,5.7754,0;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;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;4.8965,3.4102,0;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;
Duplicates	ChEBI190485;ChEBI190489
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190485.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190485.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190485.sdf