CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178079 (94248)

Formula C₂₁H₃₂O₆S

MW 412.54

InChIKey YNTXPDSHGMGJJG-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 4.3956

PSA 109.28

MR 106.594

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.10275

PM7_Total_Energy_ev -4960.78987

PM7_Electronic_Energy_ev -43472.75996

PM7_Dipole_Debye 2.04965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.465

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 394.46

PM7_COSMO_Volue_cubic_ang 488.81

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 9.465

PM7_Energy_Gap_ev 9.121

PM7_Global_Hardness_ev 4.5605

PM7_Global_Softness_ev 0.2192742023900888

PM7_Chemical_Potential_ev -4.9045

PM7_Electronigativity_ev 4.9045

PM7_Back_Donation_Energy_ev -1.140125

PM7_Electrophilicity_ev 2.637224016007017

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

SMILES C1=C2CC(CCC2(C3CCC4(C(CCC4C3C1)C(=O)COS(=O)(=O)O)C)C)O

Canonical_SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)COS(=O)(=O)O)C)C1)C

InChI 1/C21H32O6S/c1-20-9-7-14(22)11-13(20)3-4-15-16-5-6-18(19(23)12-27-28(24,25)26)21(16,2)10-8-17(15)20/h3,14-18,22H,4-12H2,1-2H3,(H,24,25,26)/f/h24H

InChI_3D 1S/C21H32O6S/c1-20-9-7-14(22)11-13(20)3-4-15-16-5-6-18(19(23)12-27-28(24,25)26)21(16,2)10-8-17(15)20/h3,14-18,22H,4-12H2,1-2H3,(H,24,25,26)/t14-,15-,16-,17-,18+,20-,21-/m0/s1

AuxInfo 1/1/N:19,20,1,4,7,6,9,8,10,11,5,21,2,16,13,15,14,12,3,17,18,25,22,23,24,26,27,28/E:(24,25,26)/F:19,20,1,4,7,6,9,8,10,11,5,21,2,16,13,15,14,12,3,17,18,25,22,26,23,24,27,28/E:(25,26)/CRV:28.6/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s6;;;s9;s8;s3s6;s4;s8s13;s7s13;s5s9;s2s10s14;s11s12s15;s17;s18;s3;d3;;;s16;;s21;d23d24s26s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s25;s26;/rC:2.6037,-.4989,0;1.7371,0,0;6.3461,4.3663,0;3.4748,.0023,0;.8679,-.4977,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.0059,5.3067,0;7.3306,4.1908,0;4.3851,6.8471,0;6.2658,7.5276,0;-.5953,-1.6456,0;4.9852,8.1277,0;5.6656,6.247,0;5.3254,7.1874,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;4.8965,3.4102,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;.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;5.5357,5.1366,0;6.4761,5.4768,0;-1.0876,-1.7334,0;4.4929,8.2155,0;

Duplicates ChEBI178079

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178079.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178079.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178079.sdf

Formula	C₂₁H₃₂O₆S
MW	412.54
InChIKey	YNTXPDSHGMGJJG-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	4.3956
PSA	109.28
MR	106.594
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.10275
PM7_Total_Energy_ev	-4960.78987
PM7_Electronic_Energy_ev	-43472.75996
PM7_Dipole_Debye	2.04965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.465
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	394.46
PM7_COSMO_Volue_cubic_ang	488.81
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	9.465
PM7_Energy_Gap_ev	9.121
PM7_Global_Hardness_ev	4.5605
PM7_Global_Softness_ev	0.2192742023900888
PM7_Chemical_Potential_ev	-4.9045
PM7_Electronigativity_ev	4.9045
PM7_Back_Donation_Energy_ev	-1.140125
PM7_Electrophilicity_ev	2.637224016007017
OPENEYE_Name	[2-[(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},17~{S})-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] hydrogen sulfate
SMILES	C1=C2CC(CCC2(C3CCC4(C(CCC4C3C1)C(=O)COS(=O)(=O)O)C)C)O
Canonical_SMILES	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)COS(=O)(=O)O)C)C1)C
InChI	1/C21H32O6S/c1-20-9-7-14(22)11-13(20)3-4-15-16-5-6-18(19(23)12-27-28(24,25)26)21(16,2)10-8-17(15)20/h3,14-18,22H,4-12H2,1-2H3,(H,24,25,26)/f/h24H
InChI_3D	1S/C21H32O6S/c1-20-9-7-14(22)11-13(20)3-4-15-16-5-6-18(19(23)12-27-28(24,25)26)21(16,2)10-8-17(15)20/h3,14-18,22H,4-12H2,1-2H3,(H,24,25,26)/t14-,15-,16-,17-,18+,20-,21-/m0/s1
AuxInfo	1/1/N:19,20,1,4,7,6,9,8,10,11,5,21,2,16,13,15,14,12,3,17,18,25,22,23,24,26,27,28/E:(24,25,26)/F:19,20,1,4,7,6,9,8,10,11,5,21,2,16,13,15,14,12,3,17,18,25,22,26,23,24,27,28/E:(25,26)/CRV:28.6/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;s6;;;s9;s8;s3s6;s4;s8s13;s7s13;s5s9;s2s10s14;s11s12s15;s17;s18;s3;d3;;;s16;;s21;d23d24s26s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s25;s26;/rC:2.6037,-.4989,0;1.7371,0,0;6.3461,4.3663,0;3.4748,.0023,0;.8679,-.4977,0;6.0928,2.5162,0;6.0915,1.5061,0;2.5967,2.5196,0;0,1.0056,0;.8679,1.5135,0;3.4743,3.0237,0;5.2187,3.0279,0;3.4759,1.0071,0;2.6012,1.5123,0;4.3477,1.5084,0;;1.7358,1.0056,0;4.349,2.5184,0;.8686,.5076,0;5.2163,2.0206,0;6.0059,5.3067,0;7.3306,4.1908,0;4.3851,6.8471,0;6.2658,7.5276,0;-.5953,-1.6456,0;4.9852,8.1277,0;5.6656,6.247,0;5.3254,7.1874,0;2.6036,-.9989,0;3.9673,.0885,0;3.6452,-.4678,0;1.1888,-.8812,0;.5468,-.881,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;2.1045,2.4317,0;2.4257,2.9894,0;-.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;4.8965,3.4102,0;3.4764,1.5071,0;2.6027,1.0123,0;4.4764,1.0252,0;-.4925,.0863,0;.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;5.5357,5.1366,0;6.4761,5.4768,0;-1.0876,-1.7334,0;4.4929,8.2155,0;
Duplicates	ChEBI178079
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178079.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178079.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178079.sdf