CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8389_m1 (3768)

Formula C₁₈H₂₁O₅S

MW 349.42

InChIKey JKKFKPJIXZFSSB-SDEFUWKGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 4

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 1.04

logP 4.3742

PSA 89.05

MR 90.2628

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -249.4211

PM7_Total_Energy_ev -4150.7161

PM7_Electronic_Energy_ev -31697.85559

PM7_Dipole_Debye 23.57366

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.945

PM7_LUMO_Energy_ev 2.335

PM7_COSMO_Area_square_ang 332.03

PM7_COSMO_Volue_cubic_ang 392.34

PM7_Electron_Affinity_ev -2.335

PM7_Ionization_Energy_ev 5.945

PM7_Energy_Gap_ev 8.28

PM7_Global_Hardness_ev 4.14

PM7_Global_Softness_ev 0.24154589371980675

PM7_Chemical_Potential_ev -1.805

PM7_Electronigativity_ev 1.805

PM7_Back_Donation_Energy_ev -1.035

PM7_Electrophilicity_ev 0.3934812801932367

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

SMILES c1cc(cc2c1C3CCC4(C(=O)CCC4C3CC2)C)OS(=O)(=O)[O-]

Canonical_SMILES O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)O

InChI 1/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/fC18H21O5S/q-1

InChI_3D 1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1

AuxInfo 1/1/N:18,8,2,10,1,11,9,12,13,3,5,6,4,14,15,16,7,17,20,19,21,22,23,24/E:(20,21,22)/F:m/E:m/CRV:24.6/rA:45cCCCCCCCCCCCCCCCCCCO-OOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s7;s8;s9;;s12;s4s12;s10s14;s11s15;s7s13s16;s17;;d7;;;s6;s19d21d22s23;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;5.2187,3.0279,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2163,2.0206,0;-1.5113,-2.8772,0;5.2185,4.0279,0;-2.5128,-1.8787,0;-.5128,-1.8758,0;-1.5143,-.8772,0;-1.5128,-1.8772,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;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;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;

Duplicates ChEBI8389_m1;ChEBI60050

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8389_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8389_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8389_m1.sdf

Formula	C₁₈H₂₁O₅S
MW	349.42
InChIKey	JKKFKPJIXZFSSB-SDEFUWKGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	4
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	1.04
logP	4.3742
PSA	89.05
MR	90.2628
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-249.4211
PM7_Total_Energy_ev	-4150.7161
PM7_Electronic_Energy_ev	-31697.85559
PM7_Dipole_Debye	23.57366
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.945
PM7_LUMO_Energy_ev	2.335
PM7_COSMO_Area_square_ang	332.03
PM7_COSMO_Volue_cubic_ang	392.34
PM7_Electron_Affinity_ev	-2.335
PM7_Ionization_Energy_ev	5.945
PM7_Energy_Gap_ev	8.28
PM7_Global_Hardness_ev	4.14
PM7_Global_Softness_ev	0.24154589371980675
PM7_Chemical_Potential_ev	-1.805
PM7_Electronigativity_ev	1.805
PM7_Back_Donation_Energy_ev	-1.035
PM7_Electrophilicity_ev	0.3934812801932367
OPENEYE_Name	[(8~{R},9~{S},13~{S},14~{S})-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-yl] sulfate
SMILES	c1cc(cc2c1C3CCC4(C(=O)CCC4C3CC2)C)OS(=O)(=O)[O-]
Canonical_SMILES	O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)O
InChI	1/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/fC18H21O5S/q-1
InChI_3D	1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1
AuxInfo	1/1/N:18,8,2,10,1,11,9,12,13,3,5,6,4,14,15,16,7,17,20,19,21,22,23,24/E:(20,21,22)/F:m/E:m/CRV:24.6/rA:45cCCCCCCCCCCCCCCCCCCO-OOOOSHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3d4;s2d3;;s5;s7;s8;s9;;s12;s4s12;s10s14;s11s15;s7s13s16;s17;;d7;;;s6;s19d21d22s23;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s18;s18;s18;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7358,1.0056,0;1.7371,0,0;;5.2187,3.0279,0;2.6037,-.4989,0;6.0928,2.5162,0;3.4748,.0023,0;6.0915,1.5061,0;2.5967,2.5196,0;3.4743,3.0237,0;2.6012,1.5123,0;3.4759,1.0071,0;4.3477,1.5084,0;4.349,2.5184,0;5.2163,2.0206,0;-1.5113,-2.8772,0;5.2185,4.0279,0;-2.5128,-1.8787,0;-.5128,-1.8758,0;-1.5143,-.8772,0;-1.5128,-1.8772,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.9249,-.8821,0;2.2824,-.882,0;6.2659,2.9853,0;6.585,2.428,0;3.9673,.0885,0;3.6452,-.4678,0;6.5915,1.5054,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;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;5.4652,2.4542,0;5.6499,1.7717,0;4.9674,1.5869,0;
Duplicates	ChEBI8389_m1;ChEBI60050
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8389_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8389_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8389_m1.sdf