CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5607 (2385)

Formula C₂₀H₂₄O₉S

MW 440.46

InChIKey AVQGMZMZZORTNF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -1.27

logP 0.5911

PSA 140.41

MR 99.5178

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -287.03005

PM7_Total_Energy_ev -5612.34624

PM7_Electronic_Energy_ev -49990.58444

PM7_Dipole_Debye 6.62387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.682

PM7_LUMO_Energy_ev -1.025

PM7_COSMO_Area_square_ang 370.02

PM7_COSMO_Volue_cubic_ang 468.56

PM7_Electron_Affinity_ev 1.025

PM7_Ionization_Energy_ev 10.682

PM7_Energy_Gap_ev 9.657

PM7_Global_Hardness_ev 4.8285

PM7_Global_Softness_ev 0.20710365537951744

PM7_Chemical_Potential_ev -5.8535

PM7_Electronigativity_ev 5.8535

PM7_Back_Donation_Energy_ev -1.207125

PM7_Electrophilicity_ev 3.548044138966553

OPENEYE_Name (1~{S},2~{R},4~{S},5~{R},10~{S},12~{S},14~{R},15~{R},18~{R})-5-[(1~{R})-1-hydroxy-1-methyl-2-methylsulfonyl-ethyl]-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.0^{2,4}.0^{4,9}.0^{12,14}.0^{15,18}]octadec-8-ene-7,16-dione

SMILES C1=C2C3(CC4C(O4)C5(C3C(C6C2(O6)C(OC1=O)C(C)(CS(=O)(=O)C)O)OC5=O)C)C

Canonical_SMILES O=C1O[C@H]([C@](CS(=O)(=O)C)(O)C)[C@@]23C(=C1)[C@@]1(C)C[C@@H]4O[C@@H]4[C@]4([C@@H]1[C@@H]([C@H]3O2)OC4=O)C

InChI 1/C20H24O9S/c1-17-6-8-13(26-8)19(3)12(17)11(28-16(19)22)14-20(29-14)9(17)5-10(21)27-15(20)18(2,23)7-30(4,24)25/h5,8,11-15,23H,6-7H2,1-4H3

InChI_3D 1S/C20H24O9S/c1-17-6-8-13(26-8)19(3)12(17)11(28-16(19)22)14-20(29-14)9(17)5-10(21)27-15(20)18(2,23)7-30(4,24)25/h5,8,11-15,23H,6-7H2,1-4H3/t8-,11-,12+,13-,14+,15+,17+,18-,19+,20-/m0/s1

AuxInfo 1/0/N:15,17,16,18,1,5,19,7,2,3,8,6,10,9,11,4,12,20,14,13,21,22,29,23,24,27,25,26,28,30/E:(24,25)/CRV:30.6/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s8;s7;;s2s5s6;s2s9s11;s4s6s10;s12;s14;;;;s11s17s19;d3;d4;;;s3s11;s4s8;s7s10;s9s13;s20;s18s19d23d24;s1;s5;s5;s6;s7;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s29;/rC:;-.5,.866,0;1.2946,.6616,0;-3.309,2.6831,0;-2,0,0;-2,1.7321,0;-3,0,0;-1.691,2.6831,0;-.7128,2.891,0;-3.5,.866,0;.9344,2.3558,0;-1.5,.866,0;-.0437,2.1479,0;-3,1.7321,0;.25,.866,0;-3.9945,1.8366,0;2.3124,2.0376,0;4.3266,4.4754,0;2.6305,3.4156,0;1.7825,2.8857,0;1.9637,-.0816,0;-4.2601,2.9921,0;4.0085,3.0975,0;2.9487,4.7936,0;1.6036,1.6126,0;-2.5,3.2709,0;-4,0,0;.2653,3.0989,0;1.2526,3.7337,0;3.4786,3.9455,0;-.25,-.433,0;-1.5302,-.171,0;-2.0868,-.4924,0;-1.5109,1.836,0;-3,-.5,0;-1.587,3.1722,0;-.8168,3.3801,0;-3,.866,0;.7471,2.8194,0;.25,.366,0;.25,1.366,0;.75,.866,0;-4.0468,1.3393,0;-3.9423,2.3338,0;-4.4918,1.8888,0;2.7364,2.3026,0;1.8884,1.7727,0;2.5774,1.6136,0;4.5916,4.0514,0;4.0617,4.8995,0;4.7507,4.7404,0;2.3656,3.8396,0;2.8955,2.9916,0;1.4873,4.1752,0;

Duplicates ChEBI5607

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5607.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5607.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5607.sdf

Formula	C₂₀H₂₄O₉S
MW	440.46
InChIKey	AVQGMZMZZORTNF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-1.27
logP	0.5911
PSA	140.41
MR	99.5178
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-287.03005
PM7_Total_Energy_ev	-5612.34624
PM7_Electronic_Energy_ev	-49990.58444
PM7_Dipole_Debye	6.62387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.682
PM7_LUMO_Energy_ev	-1.025
PM7_COSMO_Area_square_ang	370.02
PM7_COSMO_Volue_cubic_ang	468.56
PM7_Electron_Affinity_ev	1.025
PM7_Ionization_Energy_ev	10.682
PM7_Energy_Gap_ev	9.657
PM7_Global_Hardness_ev	4.8285
PM7_Global_Softness_ev	0.20710365537951744
PM7_Chemical_Potential_ev	-5.8535
PM7_Electronigativity_ev	5.8535
PM7_Back_Donation_Energy_ev	-1.207125
PM7_Electrophilicity_ev	3.548044138966553
OPENEYE_Name	(1~{S},2~{R},4~{S},5~{R},10~{S},12~{S},14~{R},15~{R},18~{R})-5-[(1~{R})-1-hydroxy-1-methyl-2-methylsulfonyl-ethyl]-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.0^{2,4}.0^{4,9}.0^{12,14}.0^{15,18}]octadec-8-ene-7,16-dione
SMILES	C1=C2C3(CC4C(O4)C5(C3C(C6C2(O6)C(OC1=O)C(C)(CS(=O)(=O)C)O)OC5=O)C)C
Canonical_SMILES	O=C1O[C@H]([C@](CS(=O)(=O)C)(O)C)[C@@]23C(=C1)[C@@]1(C)C[C@@H]4O[C@@H]4[C@]4([C@@H]1[C@@H]([C@H]3O2)OC4=O)C
InChI	1/C20H24O9S/c1-17-6-8-13(26-8)19(3)12(17)11(28-16(19)22)14-20(29-14)9(17)5-10(21)27-15(20)18(2,23)7-30(4,24)25/h5,8,11-15,23H,6-7H2,1-4H3
InChI_3D	1S/C20H24O9S/c1-17-6-8-13(26-8)19(3)12(17)11(28-16(19)22)14-20(29-14)9(17)5-10(21)27-15(20)18(2,23)7-30(4,24)25/h5,8,11-15,23H,6-7H2,1-4H3/t8-,11-,12+,13-,14+,15+,17+,18-,19+,20-/m0/s1
AuxInfo	1/0/N:15,17,16,18,1,5,19,7,2,3,8,6,10,9,11,4,12,20,14,13,21,22,29,23,24,27,25,26,28,30/E:(24,25)/CRV:30.6/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s6;s8;s7;;s2s5s6;s2s9s11;s4s6s10;s12;s14;;;;s11s17s19;d3;d4;;;s3s11;s4s8;s7s10;s9s13;s20;s18s19d23d24;s1;s5;s5;s6;s7;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s29;/rC:;-.5,.866,0;1.2946,.6616,0;-3.309,2.6831,0;-2,0,0;-2,1.7321,0;-3,0,0;-1.691,2.6831,0;-.7128,2.891,0;-3.5,.866,0;.9344,2.3558,0;-1.5,.866,0;-.0437,2.1479,0;-3,1.7321,0;.25,.866,0;-3.9945,1.8366,0;2.3124,2.0376,0;4.3266,4.4754,0;2.6305,3.4156,0;1.7825,2.8857,0;1.9637,-.0816,0;-4.2601,2.9921,0;4.0085,3.0975,0;2.9487,4.7936,0;1.6036,1.6126,0;-2.5,3.2709,0;-4,0,0;.2653,3.0989,0;1.2526,3.7337,0;3.4786,3.9455,0;-.25,-.433,0;-1.5302,-.171,0;-2.0868,-.4924,0;-1.5109,1.836,0;-3,-.5,0;-1.587,3.1722,0;-.8168,3.3801,0;-3,.866,0;.7471,2.8194,0;.25,.366,0;.25,1.366,0;.75,.866,0;-4.0468,1.3393,0;-3.9423,2.3338,0;-4.4918,1.8888,0;2.7364,2.3026,0;1.8884,1.7727,0;2.5774,1.6136,0;4.5916,4.0514,0;4.0617,4.8995,0;4.7507,4.7404,0;2.3656,3.8396,0;2.8955,2.9916,0;1.4873,4.1752,0;
Duplicates	ChEBI5607
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5607.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5607.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5607.sdf