CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190287 (104383)

Formula C₁₉H₂₉O₅S

MW 369.5

InChIKey HXJFCUUBVWOORF-HXULMUCSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 55

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 4.5789

PSA 92.21

MR 96.7796

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -282.57524

PM7_Total_Energy_ev -4381.7852

PM7_Electronic_Energy_ev -37051.35863

PM7_Dipole_Debye 26.52199

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.901

PM7_LUMO_Energy_ev 3.649

PM7_COSMO_Area_square_ang 353.04

PM7_COSMO_Volue_cubic_ang 439.41

PM7_Electron_Affinity_ev -3.649

PM7_Ionization_Energy_ev 5.901

PM7_Energy_Gap_ev 9.55

PM7_Global_Hardness_ev 4.775

PM7_Global_Softness_ev 0.2094240837696335

PM7_Chemical_Potential_ev -1.126

PM7_Electronigativity_ev 1.126

PM7_Back_Donation_Energy_ev -1.19375

PM7_Electrophilicity_ev 0.13276188481675394

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

SMILES C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4O)C)C)OS(=O)(=O)[O-]

Canonical_SMILES O[C@H]1CC[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/C19H30O5S/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/h3,13-17,20H,4-11H2,1-2H3,(H,21,22,23)/p-1/fC19H29O5S/q-1

InChI_3D 1S/C19H30O5S/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/h3,13-17,20H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,17-,18-,19-/m0/s1

AuxInfo 1/1/N:18,19,1,3,5,7,8,6,9,10,4,2,14,11,13,12,15,16,17,23,20,21,22,24,25/E:(21,22,23)/F:m/E:m/CRV:25.6/rA:54cCCCCCCCCCCCCCCCCCCCO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s4s8;s7;s2s9s12;s10s13s15;s16;s17;;;;s15;s14;s20d21d22s24;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s23;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;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;-1.2757,-3.5263,0;-1.8759,-2.2458,0;.0048,-2.9262,0;6.3461,4.3663,0;-.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;6.5915,1.5055,0;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;-.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;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;4.8965,3.4102,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.176,4.8365,0;

Duplicates ChEBI190287

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190287.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190287.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190287.sdf

Formula	C₁₉H₂₉O₅S
MW	369.5
InChIKey	HXJFCUUBVWOORF-HXULMUCSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	55
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	4.5789
PSA	92.21
MR	96.7796
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-282.57524
PM7_Total_Energy_ev	-4381.7852
PM7_Electronic_Energy_ev	-37051.35863
PM7_Dipole_Debye	26.52199
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.901
PM7_LUMO_Energy_ev	3.649
PM7_COSMO_Area_square_ang	353.04
PM7_COSMO_Volue_cubic_ang	439.41
PM7_Electron_Affinity_ev	-3.649
PM7_Ionization_Energy_ev	5.901
PM7_Energy_Gap_ev	9.55
PM7_Global_Hardness_ev	4.775
PM7_Global_Softness_ev	0.2094240837696335
PM7_Chemical_Potential_ev	-1.126
PM7_Electronigativity_ev	1.126
PM7_Back_Donation_Energy_ev	-1.19375
PM7_Electrophilicity_ev	0.13276188481675394
OPENEYE_Name	[(3~{S},8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfate
SMILES	C1=C2CC(CCC2(C3CCC4(C(C3C1)CCC4O)C)C)OS(=O)(=O)[O-]
Canonical_SMILES	O[C@H]1CC[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/C19H30O5S/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/h3,13-17,20H,4-11H2,1-2H3,(H,21,22,23)/p-1/fC19H29O5S/q-1
InChI_3D	1S/C19H30O5S/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/h3,13-17,20H,4-11H2,1-2H3,(H,21,22,23)/t13-,14-,15-,16-,17-,18-,19-/m0/s1
AuxInfo	1/1/N:18,19,1,3,5,7,8,6,9,10,4,2,14,11,13,12,15,16,17,23,20,21,22,24,25/E:(21,22,23)/F:m/E:m/CRV:25.6/rA:54cCCCCCCCCCCCCCCCCCCCO-OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;s5;;s8;s6;s3;s6s11;s5s11;s4s8;s7;s2s9s12;s10s13s15;s16;s17;;;;s15;s14;s20d21d22s24;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s18;s18;s18;s19;s19;s19;s23;/rC:2.6037,-.4989,0;1.7371,0,0;3.4748,.0023,0;.8679,-.4977,0;6.0915,1.5061,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;.8679,1.5135,0;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;-1.2757,-3.5263,0;-1.8759,-2.2458,0;.0048,-2.9262,0;6.3461,4.3663,0;-.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;6.5915,1.5055,0;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;-.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;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;4.8965,3.4102,0;.6196,.9412,0;1.1176,.074,0;.435,.2586,0;5.4652,2.4542,0;4.9674,1.5869,0;5.6499,1.7717,0;6.176,4.8365,0;
Duplicates	ChEBI190287
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190287.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190287.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190287.sdf