CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16473 (5670)

Formula C₂₁H₃₀O₈S

MW 442.52

InChIKey JOVLCJDINAUYJW-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 8

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 2.6895

PSA 146.58

MR 107.993

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -346.55941

PM7_Total_Energy_ev -5524.30374

PM7_Electronic_Energy_ev -50508.2703

PM7_Dipole_Debye 5.40885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.863

PM7_LUMO_Energy_ev -0.71

PM7_COSMO_Area_square_ang 381.24

PM7_COSMO_Volue_cubic_ang 499.44

PM7_Electron_Affinity_ev 0.71

PM7_Ionization_Energy_ev 9.863

PM7_Energy_Gap_ev 9.153

PM7_Global_Hardness_ev 4.5765

PM7_Global_Softness_ev 0.2185075931388616

PM7_Chemical_Potential_ev -5.2865

PM7_Electronigativity_ev 5.2865

PM7_Back_Donation_Energy_ev -1.144125

PM7_Electrophilicity_ev 3.05332483885065

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

SMILES C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)(C(=O)COS(=O)(=O)O)O

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

InChI 1/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/f/h26H

InChI_3D 1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1

AuxInfo 1/1/N:19,20,5,7,6,9,8,10,1,11,21,2,3,12,13,15,4,14,16,18,17,22,26,23,27,24,25,28,29,30/E:(26,27,28)/F:19,20,5,7,6,9,8,10,1,11,21,2,3,12,13,15,4,14,16,18,17,22,26,23,27,28,24,25,29,30/E:(27,28)/CRV:30.6/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s7;s9s12;s12;s11s14;s2s8s14;s4s10;s11s13s17;s16;s18;s4;d3;d4;;;s15;s17;;s21;d24d25s28s29;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s26;s27;s28;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.0059,5.3067,0;-.8653,-.5013,0;7.3306,4.1908,0;4.3851,6.8471,0;6.2658,7.5276,0;1.9981,4.1641,0;4.0908,4.366,0;4.9852,8.1277,0;5.6656,6.247,0;5.3254,7.1874,0;.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;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;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;5.5357,5.1366,0;6.4761,5.4768,0;1.5057,4.2509,0;4.2608,4.8362,0;4.4929,8.2155,0;

Duplicates ChEBI16473;ChEBI182395_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16473.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16473.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16473.sdf

Formula	C₂₁H₃₀O₈S
MW	442.52
InChIKey	JOVLCJDINAUYJW-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	8
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	2.6895
PSA	146.58
MR	107.993
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-346.55941
PM7_Total_Energy_ev	-5524.30374
PM7_Electronic_Energy_ev	-50508.2703
PM7_Dipole_Debye	5.40885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.863
PM7_LUMO_Energy_ev	-0.71
PM7_COSMO_Area_square_ang	381.24
PM7_COSMO_Volue_cubic_ang	499.44
PM7_Electron_Affinity_ev	0.71
PM7_Ionization_Energy_ev	9.863
PM7_Energy_Gap_ev	9.153
PM7_Global_Hardness_ev	4.5765
PM7_Global_Softness_ev	0.2185075931388616
PM7_Chemical_Potential_ev	-5.2865
PM7_Electronigativity_ev	5.2865
PM7_Back_Donation_Energy_ev	-1.144125
PM7_Electrophilicity_ev	3.05332483885065
OPENEYE_Name	[2-[(8~{S},9~{S},10~{R},11~{S},13~{S},14~{S},17~{R})-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] hydrogen sulfate
SMILES	C1=C2CCC3C4CCC(C4(CC(C3C2(CCC1=O)C)O)C)(C(=O)COS(=O)(=O)O)O
Canonical_SMILES	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O)C)C
InChI	1/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/f/h26H
InChI_3D	1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1
AuxInfo	1/1/N:19,20,5,7,6,9,8,10,1,11,21,2,3,12,13,15,4,14,16,18,17,22,26,23,27,24,25,28,29,30/E:(26,27,28)/F:19,20,5,7,6,9,8,10,1,11,21,2,3,12,13,15,4,14,16,18,17,22,26,23,27,28,24,25,29,30/E:(27,28)/CRV:30.6/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;s3;s5;s6;;s9;;s7;s9s12;s12;s11s14;s2s8s14;s4s10;s11s13s17;s16;s18;s4;d3;d4;;;s15;s17;;s21;d24d25s28s29;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s26;s27;s28;/rC:.8679,-.4977,0;1.7371,0,0;;6.3461,4.3663,0;2.6037,-.4989,0;0,1.0056,0;3.4748,.0023,0;.8679,1.5135,0;6.0915,1.5061,0;6.0928,2.5162,0;3.4743,3.0237,0;3.4759,1.0071,0;4.3477,1.5084,0;2.6012,1.5123,0;2.5967,2.5196,0;1.7358,1.0056,0;5.2187,3.0279,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.0059,5.3067,0;-.8653,-.5013,0;7.3306,4.1908,0;4.3851,6.8471,0;6.2658,7.5276,0;1.9981,4.1641,0;4.0908,4.366,0;4.9852,8.1277,0;5.6656,6.247,0;5.3254,7.1874,0;.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;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;4.4764,1.0252,0;2.6027,1.0123,0;2.1045,2.4317,0;1.1176,.074,0;.6196,.9412,0;.435,.2586,0;4.9674,1.5869,0;5.6499,1.7717,0;5.4652,2.4542,0;5.5357,5.1366,0;6.4761,5.4768,0;1.5057,4.2509,0;4.2608,4.8362,0;4.4929,8.2155,0;
Duplicates	ChEBI16473;ChEBI182395_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16473.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16473.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16473.sdf