CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5822 (2511)

Formula C₂₀H₂₉O₇S

MW 413.5

InChIKey ITEVFNFZADKMQH-RUKDKIIQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 58

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.72

logP 3.8761

PSA 118.51

MR 102.65

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -355.78051

PM7_Total_Energy_ev -5095.00631

PM7_Electronic_Energy_ev -44448.05292

PM7_Dipole_Debye 28.40736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.978

PM7_LUMO_Energy_ev 2.076

PM7_COSMO_Area_square_ang 376.59

PM7_COSMO_Volue_cubic_ang 472.8

PM7_Electron_Affinity_ev -2.076

PM7_Ionization_Energy_ev 5.978

PM7_Energy_Gap_ev 8.054

PM7_Global_Hardness_ev 4.027

PM7_Global_Softness_ev 0.24832381425378694

PM7_Chemical_Potential_ev -1.951

PM7_Electronigativity_ev 1.951

PM7_Back_Donation_Energy_ev -1.00675

PM7_Electrophilicity_ev 0.47261000744971443

OPENEYE_Name 2-[(1~{S},2~{R},5~{S},9~{R},12~{S},16~{R})-2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadec-7-en-5-yl]ethyl sulfate

SMILES C1=C2CC(CCC2(C3(CCCC4(C3C1OC4=O)C)C)O)(C)CCOS(=O)(=O)[O-]

Canonical_SMILES O=C1O[C@H]2[C@H]3[C@]1(C)CCC[C@]3(C)[C@@]1(C(=C2)C[C@@](CC1)(C)CCOS(=O)(=O)O)O

InChI 1/C20H30O7S/c1-17(9-10-26-28(23,24)25)7-8-20(22)13(12-17)11-14-15-18(2,16(21)27-14)5-4-6-19(15,20)3/h11,14-15,22H,4-10,12H2,1-3H3,(H,23,24,25)/p-1/fC20H29O7S/q-1

InChI_3D 1S/C20H30O7S/c1-17(9-10-26-28(23,24)25)7-8-20(22)13(12-17)11-14-15-18(2,16(21)27-14)5-4-6-19(15,20)3/h11,14-15,22H,4-10,12H2,1-3H3,(H,23,24,25)/t14-,15+,17-,18+,19+,20-/m1/s1

AuxInfo 1/1/N:18,16,17,5,7,8,9,6,19,20,1,4,2,10,11,3,15,13,14,12,22,26,21,23,24,27,25,28/E:(23,24,25)/F:m/E:m/CRV:28.6/rA:57cCCCCCCCCCCCCCCCCCCCCO-OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;;;s5;s5;s6;s1;s10;s2s6;s3s7s11;s8s11s12;s4s9;s13;s14;s15;s15;s19;;d3;;;s3s10;s12;s20;s21d23d24s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s26;/rC:2.66,-.5097,0;1.7746,0,0;5.3118,1.0353,0;.8866,-.5084,0;3.5704,3.0733,0;.8866,1.5462,0;4.4538,2.5485,0;2.6713,2.5714,0;0,1.0273,0;3.5546,-.0001,0;3.5469,1.022,0;1.7733,1.0273,0;4.4381,1.5218,0;2.6635,1.5469,0;;3.5791,2.0338,0;1.1492,2.4241,0;-.5953,-1.6456,0;-1.7237,.3022,0;-2.7087,.4749,0;-5.6636,.9929,0;6.172,1.5452,0;-4.506,1.8052,0;-4.8513,-.1647,0;5.3194,.0131,0;2.6408,.5299,0;-3.6937,.6476,0;-4.6786,.8202,0;2.6589,-1.0097,0;1.2074,-.8919,0;.5655,-.8917,0;3.2543,3.4607,0;3.8968,3.4521,0;.5644,1.9286,0;1.2087,1.9286,0;4.6311,3.016,0;4.9449,2.4546,0;2.1781,2.4895,0;2.506,3.0433,0;-.4922,.9395,0;-.1729,1.4965,0;3.6844,-.483,0;3.9793,.7709,0;3.3231,1.6043,0;3.8351,2.4633,0;3.1496,2.2898,0;.8986,1.9914,0;1.3998,2.8567,0;.7166,2.6747,0;-.1251,-1.8157,0;-1.0655,-1.4755,0;-.7654,-2.1158,0;-1.8101,-.1903,0;-1.6374,.7947,0;-2.795,-.0176,0;-2.6223,.9674,0;2.6423,.0299,0;

Duplicates ChEBI5822

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5822.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5822.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5822.sdf

Formula	C₂₀H₂₉O₇S
MW	413.5
InChIKey	ITEVFNFZADKMQH-RUKDKIIQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	58
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.72
logP	3.8761
PSA	118.51
MR	102.65
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-355.78051
PM7_Total_Energy_ev	-5095.00631
PM7_Electronic_Energy_ev	-44448.05292
PM7_Dipole_Debye	28.40736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.978
PM7_LUMO_Energy_ev	2.076
PM7_COSMO_Area_square_ang	376.59
PM7_COSMO_Volue_cubic_ang	472.8
PM7_Electron_Affinity_ev	-2.076
PM7_Ionization_Energy_ev	5.978
PM7_Energy_Gap_ev	8.054
PM7_Global_Hardness_ev	4.027
PM7_Global_Softness_ev	0.24832381425378694
PM7_Chemical_Potential_ev	-1.951
PM7_Electronigativity_ev	1.951
PM7_Back_Donation_Energy_ev	-1.00675
PM7_Electrophilicity_ev	0.47261000744971443
OPENEYE_Name	2-[(1~{S},2~{R},5~{S},9~{R},12~{S},16~{R})-2-hydroxy-1,5,12-trimethyl-11-oxo-10-oxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadec-7-en-5-yl]ethyl sulfate
SMILES	C1=C2CC(CCC2(C3(CCCC4(C3C1OC4=O)C)C)O)(C)CCOS(=O)(=O)[O-]
Canonical_SMILES	O=C1O[C@H]2[C@H]3[C@]1(C)CCC[C@]3(C)[C@@]1(C(=C2)C[C@@](CC1)(C)CCOS(=O)(=O)O)O
InChI	1/C20H30O7S/c1-17(9-10-26-28(23,24)25)7-8-20(22)13(12-17)11-14-15-18(2,16(21)27-14)5-4-6-19(15,20)3/h11,14-15,22H,4-10,12H2,1-3H3,(H,23,24,25)/p-1/fC20H29O7S/q-1
InChI_3D	1S/C20H30O7S/c1-17(9-10-26-28(23,24)25)7-8-20(22)13(12-17)11-14-15-18(2,16(21)27-14)5-4-6-19(15,20)3/h11,14-15,22H,4-10,12H2,1-3H3,(H,23,24,25)/t14-,15+,17-,18+,19+,20-/m1/s1
AuxInfo	1/1/N:18,16,17,5,7,8,9,6,19,20,1,4,2,10,11,3,15,13,14,12,22,26,21,23,24,27,25,28/E:(23,24,25)/F:m/E:m/CRV:28.6/rA:57cCCCCCCCCCCCCCCCCCCCCO-OOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;;;s5;s5;s6;s1;s10;s2s6;s3s7s11;s8s11s12;s4s9;s13;s14;s15;s15;s19;;d3;;;s3s10;s12;s20;s21d23d24s27;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s26;/rC:2.66,-.5097,0;1.7746,0,0;5.3118,1.0353,0;.8866,-.5084,0;3.5704,3.0733,0;.8866,1.5462,0;4.4538,2.5485,0;2.6713,2.5714,0;0,1.0273,0;3.5546,-.0001,0;3.5469,1.022,0;1.7733,1.0273,0;4.4381,1.5218,0;2.6635,1.5469,0;;3.5791,2.0338,0;1.1492,2.4241,0;-.5953,-1.6456,0;-1.7237,.3022,0;-2.7087,.4749,0;-5.6636,.9929,0;6.172,1.5452,0;-4.506,1.8052,0;-4.8513,-.1647,0;5.3194,.0131,0;2.6408,.5299,0;-3.6937,.6476,0;-4.6786,.8202,0;2.6589,-1.0097,0;1.2074,-.8919,0;.5655,-.8917,0;3.2543,3.4607,0;3.8968,3.4521,0;.5644,1.9286,0;1.2087,1.9286,0;4.6311,3.016,0;4.9449,2.4546,0;2.1781,2.4895,0;2.506,3.0433,0;-.4922,.9395,0;-.1729,1.4965,0;3.6844,-.483,0;3.9793,.7709,0;3.3231,1.6043,0;3.8351,2.4633,0;3.1496,2.2898,0;.8986,1.9914,0;1.3998,2.8567,0;.7166,2.6747,0;-.1251,-1.8157,0;-1.0655,-1.4755,0;-.7654,-2.1158,0;-1.8101,-.1903,0;-1.6374,.7947,0;-2.795,-.0176,0;-2.6223,.9674,0;2.6423,.0299,0;
Duplicates	ChEBI5822
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5822.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5822.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5822.sdf