CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182583_s0 (97631)

Formula C₂₁H₃₀O₉

MW 426.46

InChIKey KCSPYQSCNFOIII-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 9

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -0.66

logP -0.4901

PSA 150.59

MR 105.042

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.84525

PM7_Total_Energy_ev -5641.6222

PM7_Electronic_Energy_ev -50731.11636

PM7_Dipole_Debye 2.92938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.936

PM7_LUMO_Energy_ev -0.492

PM7_COSMO_Area_square_ang 400.97

PM7_COSMO_Volue_cubic_ang 520.44

PM7_Electron_Affinity_ev 0.492

PM7_Ionization_Energy_ev 9.936

PM7_Energy_Gap_ev 9.444

PM7_Global_Hardness_ev 4.722

PM7_Global_Softness_ev 0.2117746717492588

PM7_Chemical_Potential_ev -5.214

PM7_Electronigativity_ev 5.214

PM7_Back_Donation_Energy_ev -1.1805

PM7_Electrophilicity_ev 2.878631512071156

OPENEYE_Name [(2~{S},3~{S},4~{R},4~{a}~{R},5~{S},8~{S},8~{a}~{S})-5-formyl-4,8-dihydroxy-3-(1-methoxycarbonylvinyl)-8~{a}-methyl-decalin-2-yl] (3~{R})-3,4-dihydroxy-2-methylene-butanoate

SMILES C=C(C(=O)OC)C1C(CC2(C(C1O)C(CCC2O)C=O)C)OC(=O)C(=C)C(CO)O

Canonical_SMILES OC[C@@H](C(=C)C(=O)O[C@H]1C[C@]2(C)[C@@H](O)CC[C@@H]([C@H]2[C@H]([C@@H]1C(=C)C(=O)OC)O)C=O)O

InChI 1/C21H30O9/c1-10(13(24)9-23)20(28)30-14-7-21(3)15(25)6-5-12(8-22)17(21)18(26)16(14)11(2)19(27)29-4/h8,12-18,23-26H,1-2,5-7,9H2,3-4H3

InChI_3D 1S/C21H30O9/c1-10(13(24)9-23)20(28)30-14-7-21(3)15(25)6-5-12(8-22)17(21)18(26)16(14)11(2)19(27)29-4/h8,12-18,23-26H,1-2,5-7,9H2,3-4H3/t12-,13+,14+,15+,16-,17+,18+,21-/m1/s1

AuxInfo 1/0/N:2,1,18,19,8,9,10,3,20,5,4,11,21,15,14,12,13,16,6,7,17,22,27,28,25,26,23,24,30,29/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s4;s5;;s8;;s3s8;s4;s11;s9;s10s12;s12s13;s10s13s14;s17;;;s5s20;d3;d6;d7;s14;s16;s20;s21;s7s15;s6s19;s1;s1;s2;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s25;s26;s27;s28;/rC:5.5398,1.2465,0;4.7563,4.5317,0;-.256,-1.8392,0;5.1981,.3067,0;3.7715,4.3581,0;5.8412,-.4591,0;3.4294,3.4184,0;;0,1.0057,0;2.6012,1.5124,0;.8679,-.4978,0;3.4748,.0022,0;1.7371,0,0;.8679,1.5135,0;3.4735,1.0079,0;2.6038,-.4989,0;1.7358,1.0057,0;2.6037,.5089,0;7.469,-1.0509,0;2.486,5.8903,0;3.1288,5.1242,0;-1.2409,-1.6663,0;5.4995,-1.3989,0;2.4446,3.2448,0;-.2596,2.8519,0;3.7279,-1.8401,0;1.8433,6.6563,0;3.8949,5.7669,0;4.0722,2.6523,0;6.8259,-.2851,0;5.2183,1.6294,0;6.0322,1.3335,0;5.0777,4.1486,0;4.9274,5.0015,0;-.0846,-2.3089,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;2.2783,1.8942,0;2.922,1.8959,0;1.1888,-.8813,0;3.6455,-.4677,0;1.3044,.2505,0;1.19,1.8959,0;3.966,.9214,0;2.2825,-.882,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;7.8519,-.7294,0;7.0861,-1.3725,0;7.7905,-1.4339,0;2.8691,6.2116,0;2.103,5.5689,0;2.7457,4.8028,0;-.0895,3.3221,0;3.5566,-2.3099,0;2.0144,7.1262,0;3.8081,6.2593,0;

Duplicates ChEBI182583_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182583_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182583_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182583_s0.sdf

Formula	C₂₁H₃₀O₉
MW	426.46
InChIKey	KCSPYQSCNFOIII-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	9
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-0.66
logP	-0.4901
PSA	150.59
MR	105.042
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.84525
PM7_Total_Energy_ev	-5641.6222
PM7_Electronic_Energy_ev	-50731.11636
PM7_Dipole_Debye	2.92938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.936
PM7_LUMO_Energy_ev	-0.492
PM7_COSMO_Area_square_ang	400.97
PM7_COSMO_Volue_cubic_ang	520.44
PM7_Electron_Affinity_ev	0.492
PM7_Ionization_Energy_ev	9.936
PM7_Energy_Gap_ev	9.444
PM7_Global_Hardness_ev	4.722
PM7_Global_Softness_ev	0.2117746717492588
PM7_Chemical_Potential_ev	-5.214
PM7_Electronigativity_ev	5.214
PM7_Back_Donation_Energy_ev	-1.1805
PM7_Electrophilicity_ev	2.878631512071156
OPENEYE_Name	[(2~{S},3~{S},4~{R},4~{a}~{R},5~{S},8~{S},8~{a}~{S})-5-formyl-4,8-dihydroxy-3-(1-methoxycarbonylvinyl)-8~{a}-methyl-decalin-2-yl] (3~{R})-3,4-dihydroxy-2-methylene-butanoate
SMILES	C=C(C(=O)OC)C1C(CC2(C(C1O)C(CCC2O)C=O)C)OC(=O)C(=C)C(CO)O
Canonical_SMILES	OC[C@@H](C(=C)C(=O)O[C@H]1C[C@]2(C)[C@@H](O)CC[C@@H]([C@H]2[C@H]([C@@H]1C(=C)C(=O)OC)O)C=O)O
InChI	1/C21H30O9/c1-10(13(24)9-23)20(28)30-14-7-21(3)15(25)6-5-12(8-22)17(21)18(26)16(14)11(2)19(27)29-4/h8,12-18,23-26H,1-2,5-7,9H2,3-4H3
InChI_3D	1S/C21H30O9/c1-10(13(24)9-23)20(28)30-14-7-21(3)15(25)6-5-12(8-22)17(21)18(26)16(14)11(2)19(27)29-4/h8,12-18,23-26H,1-2,5-7,9H2,3-4H3/t12-,13+,14+,15+,16-,17+,18+,21-/m1/s1
AuxInfo	1/0/N:2,1,18,19,8,9,10,3,20,5,4,11,21,15,14,12,13,16,6,7,17,22,27,28,25,26,23,24,30,29/rA:60cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s4;s5;;s8;;s3s8;s4;s11;s9;s10s12;s12s13;s10s13s14;s17;;;s5s20;d3;d6;d7;s14;s16;s20;s21;s7s15;s6s19;s1;s1;s2;s2;s3;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s21;s25;s26;s27;s28;/rC:5.5398,1.2465,0;4.7563,4.5317,0;-.256,-1.8392,0;5.1981,.3067,0;3.7715,4.3581,0;5.8412,-.4591,0;3.4294,3.4184,0;;0,1.0057,0;2.6012,1.5124,0;.8679,-.4978,0;3.4748,.0022,0;1.7371,0,0;.8679,1.5135,0;3.4735,1.0079,0;2.6038,-.4989,0;1.7358,1.0057,0;2.6037,.5089,0;7.469,-1.0509,0;2.486,5.8903,0;3.1288,5.1242,0;-1.2409,-1.6663,0;5.4995,-1.3989,0;2.4446,3.2448,0;-.2596,2.8519,0;3.7279,-1.8401,0;1.8433,6.6563,0;3.8949,5.7669,0;4.0722,2.6523,0;6.8259,-.2851,0;5.2183,1.6294,0;6.0322,1.3335,0;5.0777,4.1486,0;4.9274,5.0015,0;-.0846,-2.3089,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;2.2783,1.8942,0;2.922,1.8959,0;1.1888,-.8813,0;3.6455,-.4677,0;1.3044,.2505,0;1.19,1.8959,0;3.966,.9214,0;2.2825,-.882,0;2.8521,.9428,0;2.3553,.075,0;3.0376,.2605,0;7.8519,-.7294,0;7.0861,-1.3725,0;7.7905,-1.4339,0;2.8691,6.2116,0;2.103,5.5689,0;2.7457,4.8028,0;-.0895,3.3221,0;3.5566,-2.3099,0;2.0144,7.1262,0;3.8081,6.2593,0;
Duplicates	ChEBI182583_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182583_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182583_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182583_s0.sdf