CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3197_t0 (1099)

Formula C₂₆H₃₂O₁₁

MW 520.53

InChIKey ZZZYHIMVKOHVIH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -0.75

logP 0.517

PSA 165.89

MR 124.131

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -421.07036

PM7_Total_Energy_ev -6873.05683

PM7_Electronic_Energy_ev -70370.79379

PM7_Dipole_Debye 5.92921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.316

PM7_LUMO_Energy_ev -0.374

PM7_COSMO_Area_square_ang 440.08

PM7_COSMO_Volue_cubic_ang 587.33

PM7_Electron_Affinity_ev 0.374

PM7_Ionization_Energy_ev 9.316

PM7_Energy_Gap_ev 8.942

PM7_Global_Hardness_ev 4.471

PM7_Global_Softness_ev 0.22366360993066428

PM7_Chemical_Potential_ev -4.845

PM7_Electronigativity_ev 4.845

PM7_Back_Donation_Energy_ev -1.11775

PM7_Electrophilicity_ev 2.625142585551331

OPENEYE_Name methyl (1~{R},2~{S},3~{R},6~{R},8~{R},13~{S},14~{R},15~{R},16~{S},17~{S})-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-9-ene-17-carboxylate

SMILES C1(=C(C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C)(C(C(C5C2(CC1=O)C)O)O)C(=O)OC)C)O

Canonical_SMILES COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O

InChI 1/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3

InChI_3D 1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1

AuxInfo 1/0/N:23,24,22,25,26,5,10,9,11,6,2,12,3,16,7,1,17,13,15,14,18,4,8,21,20,19,27,29,33,34,35,28,30,37,32,31,36/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s5;;s3;;;s2s10;s4;s13;;s10;s15;s17;s8s14s18;s11s14s15s16;s9s12s15;s2;s6;s6;s21;;d3;d4;d7;d8;s4s16;s11s19;s1;s17;s18;s7s13;s8s26;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s33;s34;s35;/rC:;-.5,-.866,0;.1106,-.1986,0;0,-5.1962,0;1.3473,-7.1658,0;1.5209,-8.1506,0;2.1133,-6.523,0;3.1473,-4.8654,0;.7798,-.9417,0;-.5,-2.5981,0;1.6691,-2.721,0;0,-1.7321,0;1,-5.1962,0;1.5,-4.3301,0;1.1399,-2.6359,0;0,-3.4641,0;2.118,-2.428,0;2.7872,-3.1712,0;2.4781,-4.1222,0;1,-3.4641,0;.4708,-1.8928,0;-1.5,-.866,0;.7549,-8.7934,0;2.4606,-8.4926,0;-.1984,-1.1496,0;4.4344,-3.7064,0;.4197,.7525,0;-.5,-6.0622,0;3.053,-6.865,0;2.8383,-5.8164,0;-.5,-4.3301,0;2.5827,-3.1277,0;-.875,1.5155,0;1.7434,-1.5008,0;3.8646,-1.7921,0;1.9397,-5.5382,0;4.1254,-4.6574,0;.8774,-6.9948,0;1.0876,-.5477,0;1.2212,-1.1765,0;-.883,-2.9195,0;-.883,-2.2767,0;1.2646,-2.4271,0;1.9191,-2.2879,0;.25,-2.1651,0;.9132,-5.6886,0;1.7939,-4.7346,0;.6508,-2.7399,0;.25,-3.0311,0;2.5421,-2.1631,0;3.2286,-3.4059,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;.4335,-8.4103,0;1.0763,-9.1764,0;.3719,-9.1148,0;2.2896,-8.9624,0;2.6316,-8.0228,0;2.9305,-8.6636,0;.1732,-.8151,0;-.5699,-1.4842,0;-.5329,-.7781,0;4.91,-3.8609,0;3.9589,-3.5519,0;4.589,-3.2309,0;-1.375,1.5155,0;2.0513,-1.1068,0;4.3597,-1.8617,0;

Duplicates ChEBI3197_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3197_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3197_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3197_t0.sdf

Formula	C₂₆H₃₂O₁₁
MW	520.53
InChIKey	ZZZYHIMVKOHVIH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-0.75
logP	0.517
PSA	165.89
MR	124.131
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-421.07036
PM7_Total_Energy_ev	-6873.05683
PM7_Electronic_Energy_ev	-70370.79379
PM7_Dipole_Debye	5.92921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.316
PM7_LUMO_Energy_ev	-0.374
PM7_COSMO_Area_square_ang	440.08
PM7_COSMO_Volue_cubic_ang	587.33
PM7_Electron_Affinity_ev	0.374
PM7_Ionization_Energy_ev	9.316
PM7_Energy_Gap_ev	8.942
PM7_Global_Hardness_ev	4.471
PM7_Global_Softness_ev	0.22366360993066428
PM7_Chemical_Potential_ev	-4.845
PM7_Electronigativity_ev	4.845
PM7_Back_Donation_Energy_ev	-1.11775
PM7_Electrophilicity_ev	2.625142585551331
OPENEYE_Name	methyl (1~{R},2~{S},3~{R},6~{R},8~{R},13~{S},14~{R},15~{R},16~{S},17~{S})-10,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0^{1,6}.0^{2,17}.0^{8,13}]nonadec-9-ene-17-carboxylate
SMILES	C1(=C(C2CC3C45COC(C4C(C(=O)O3)OC(=O)C=C(C)C)(C(C(C5C2(CC1=O)C)O)O)C(=O)OC)C)O
Canonical_SMILES	COC(=O)[C@@]12OC[C@]34[C@H]2[C@@H](OC(=O)C=C(C)C)C(=O)O[C@@H]4C[C@@H]2[C@]([C@H]3[C@H]([C@@H]1O)O)(C)CC(=O)C(=C2C)O
InChI	1/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3
InChI_3D	1S/C26H32O11/c1-10(2)6-15(28)37-18-20-25-9-35-26(20,23(33)34-5)21(31)17(30)19(25)24(4)8-13(27)16(29)11(3)12(24)7-14(25)36-22(18)32/h6,12,14,17-21,29-31H,7-9H2,1-5H3/t12-,14+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1
AuxInfo	1/0/N:23,24,22,25,26,5,10,9,11,6,2,12,3,16,7,1,17,13,15,14,18,4,8,21,20,19,27,29,33,34,35,28,30,37,32,31,36/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s5;;s3;;;s2s10;s4;s13;;s10;s15;s17;s8s14s18;s11s14s15s16;s9s12s15;s2;s6;s6;s21;;d3;d4;d7;d8;s4s16;s11s19;s1;s17;s18;s7s13;s8s26;s5;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s33;s34;s35;/rC:;-.5,-.866,0;.1106,-.1986,0;0,-5.1962,0;1.3473,-7.1658,0;1.5209,-8.1506,0;2.1133,-6.523,0;3.1473,-4.8654,0;.7798,-.9417,0;-.5,-2.5981,0;1.6691,-2.721,0;0,-1.7321,0;1,-5.1962,0;1.5,-4.3301,0;1.1399,-2.6359,0;0,-3.4641,0;2.118,-2.428,0;2.7872,-3.1712,0;2.4781,-4.1222,0;1,-3.4641,0;.4708,-1.8928,0;-1.5,-.866,0;.7549,-8.7934,0;2.4606,-8.4926,0;-.1984,-1.1496,0;4.4344,-3.7064,0;.4197,.7525,0;-.5,-6.0622,0;3.053,-6.865,0;2.8383,-5.8164,0;-.5,-4.3301,0;2.5827,-3.1277,0;-.875,1.5155,0;1.7434,-1.5008,0;3.8646,-1.7921,0;1.9397,-5.5382,0;4.1254,-4.6574,0;.8774,-6.9948,0;1.0876,-.5477,0;1.2212,-1.1765,0;-.883,-2.9195,0;-.883,-2.2767,0;1.2646,-2.4271,0;1.9191,-2.2879,0;.25,-2.1651,0;.9132,-5.6886,0;1.7939,-4.7346,0;.6508,-2.7399,0;.25,-3.0311,0;2.5421,-2.1631,0;3.2286,-3.4059,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;.4335,-8.4103,0;1.0763,-9.1764,0;.3719,-9.1148,0;2.2896,-8.9624,0;2.6316,-8.0228,0;2.9305,-8.6636,0;.1732,-.8151,0;-.5699,-1.4842,0;-.5329,-.7781,0;4.91,-3.8609,0;3.9589,-3.5519,0;4.589,-3.2309,0;-1.375,1.5155,0;2.0513,-1.1068,0;4.3597,-1.8617,0;
Duplicates	ChEBI3197_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3197_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3197_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/ChEBI3197_t0.sdf