CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188546 (102852)

Formula C₂₂H₂₈O₇

MW 404.46

InChIKey WIKUZWCBCFNRHH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.3

logP 1.9407

PSA 106.2

MR 101.508

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.99172

PM7_Total_Energy_ev -5146.55908

PM7_Electronic_Energy_ev -48210.06854

PM7_Dipole_Debye 6.94029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev 0.461

PM7_COSMO_Area_square_ang 356.9

PM7_COSMO_Volue_cubic_ang 466.73

PM7_Electron_Affinity_ev -0.461

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 9.505

PM7_Global_Hardness_ev 4.7525

PM7_Global_Softness_ev 0.21041557075223566

PM7_Chemical_Potential_ev -4.2915

PM7_Electronigativity_ev 4.2915

PM7_Back_Donation_Energy_ev -1.188125

PM7_Electrophilicity_ev 1.937608863755918

OPENEYE_Name [(1~{S},8~{S},11~{R},12~{S},13~{R},17~{S},18~{S},19~{R})-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.0^{3,7}.0^{8,19}.0^{13,18}]nonadeca-3(7),5-dien-12-yl] acetate

SMILES c1coc2c1C3C(=O)OC4C3C(C2)C5(C(CCC(C5(C4OC(=O)C)O)(C)C)O)C

Canonical_SMILES CC(=O)O[C@H]1[C@@H]2OC(=O)[C@H]3[C@H]2[C@@H]([C@@]2([C@]1(O)C(C)(C)CC[C@@H]2O)C)Cc1c3cco1

InChI 1/C22H28O7/c1-10(23)28-18-17-16-12(9-13-11(6-8-27-13)15(16)19(25)29-17)21(4)14(24)5-7-20(2,3)22(18,21)26/h6,8,12,14-18,24,26H,5,7,9H2,1-4H3

InChI_3D 1S/C22H28O7/c1-10(23)28-18-17-16-12(9-13-11(6-8-27-13)15(16)19(25)29-17)21(4)14(24)5-7-20(2,3)22(18,21)26/h6,8,12,14-18,24,26H,5,7,9H2,1-4H3/t12-,14-,15+,16+,17+,18-,21-,22+/m0/s1

AuxInfo 1/0/N:19,21,22,20,8,1,9,2,7,6,3,11,4,14,10,12,13,15,5,18,16,17,24,27,23,28,25,29,26/E:(2,3)/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;;s4;;s8;s3s5;s7;s10s11;s12;s8;s13;s11s14;s15s16;s9s17;s6;s16;s18;s18;d5;d6;s2s4;s5s13;s14;s17;s6s15;s1;s2;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s28;/rC:;-.309,-.9511,0;1,0,0;1.309,-.9511,0;1.5646,1.7377,0;5.2124,2.5393,0;2.2872,-1.159,0;5.2216,-1.7827,0;5.8907,-1.0396,0;1.6691,.7431,0;2.9563,-.4158,0;2.6473,.5352,0;3.1473,1.4013,0;4.2435,-1.5748,0;4.2946,1.0705,0;3.9344,-.6237,0;4.6036,.1194,0;5.5817,-.0885,0;5.2473,3.5387,0;4.9126,-.8316,0;5.6166,.9109,0;7.3147,.155,0;.6986,2.2377,0;6.0605,2.0094,0;.5,-1.5388,0;2.4781,2.1444,0;4.1824,-3.3237,0;3.6254,.3273,0;4.3295,2.0699,0;-.2939,.4045,0;-.7845,-1.1056,0;2.7112,-1.4239,0;2.0999,-1.6226,0;5.6456,-2.0477,0;5.0343,-2.2463,0;6.3322,-.8048,0;6.1986,-1.4336,0;1.1936,.8977,0;3.1108,-.8914,0;2.3127,.1637,0;3.3506,1.858,0;3.7483,-1.6444,0;4.7897,1.1401,0;5.747,3.5213,0;4.7476,3.5562,0;5.2648,4.0384,0;5.0165,-.3426,0;4.8086,-1.3207,0;5.4017,-.9356,0;5.1169,.9283,0;6.1163,.8934,0;5.6341,1.4106,0;7.2451,.6502,0;7.3843,-.3401,0;7.8098,.2246,0;3.7409,-3.5585,0;3.4709,.8029,0;

Duplicates ChEBI188546

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188546.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188546.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188546.sdf

Formula	C₂₂H₂₈O₇
MW	404.46
InChIKey	WIKUZWCBCFNRHH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.3
logP	1.9407
PSA	106.2
MR	101.508
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.99172
PM7_Total_Energy_ev	-5146.55908
PM7_Electronic_Energy_ev	-48210.06854
PM7_Dipole_Debye	6.94029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	0.461
PM7_COSMO_Area_square_ang	356.9
PM7_COSMO_Volue_cubic_ang	466.73
PM7_Electron_Affinity_ev	-0.461
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	9.505
PM7_Global_Hardness_ev	4.7525
PM7_Global_Softness_ev	0.21041557075223566
PM7_Chemical_Potential_ev	-4.2915
PM7_Electronigativity_ev	4.2915
PM7_Back_Donation_Energy_ev	-1.188125
PM7_Electrophilicity_ev	1.937608863755918
OPENEYE_Name	[(1~{S},8~{S},11~{R},12~{S},13~{R},17~{S},18~{S},19~{R})-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.0^{3,7}.0^{8,19}.0^{13,18}]nonadeca-3(7),5-dien-12-yl] acetate
SMILES	c1coc2c1C3C(=O)OC4C3C(C2)C5(C(CCC(C5(C4OC(=O)C)O)(C)C)O)C
Canonical_SMILES	CC(=O)O[C@H]1[C@@H]2OC(=O)[C@H]3[C@H]2[C@@H]([C@@]2([C@]1(O)C(C)(C)CC[C@@H]2O)C)Cc1c3cco1
InChI	1/C22H28O7/c1-10(23)28-18-17-16-12(9-13-11(6-8-27-13)15(16)19(25)29-17)21(4)14(24)5-7-20(2,3)22(18,21)26/h6,8,12,14-18,24,26H,5,7,9H2,1-4H3
InChI_3D	1S/C22H28O7/c1-10(23)28-18-17-16-12(9-13-11(6-8-27-13)15(16)19(25)29-17)21(4)14(24)5-7-20(2,3)22(18,21)26/h6,8,12,14-18,24,26H,5,7,9H2,1-4H3/t12-,14-,15+,16+,17+,18-,21-,22+/m0/s1
AuxInfo	1/0/N:19,21,22,20,8,1,9,2,7,6,3,11,4,14,10,12,13,15,5,18,16,17,24,27,23,28,25,29,26/E:(2,3)/rA:57cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;d3;;;s4;;s8;s3s5;s7;s10s11;s12;s8;s13;s11s14;s15s16;s9s17;s6;s16;s18;s18;d5;d6;s2s4;s5s13;s14;s17;s6s15;s1;s2;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s27;s28;/rC:;-.309,-.9511,0;1,0,0;1.309,-.9511,0;1.5646,1.7377,0;5.2124,2.5393,0;2.2872,-1.159,0;5.2216,-1.7827,0;5.8907,-1.0396,0;1.6691,.7431,0;2.9563,-.4158,0;2.6473,.5352,0;3.1473,1.4013,0;4.2435,-1.5748,0;4.2946,1.0705,0;3.9344,-.6237,0;4.6036,.1194,0;5.5817,-.0885,0;5.2473,3.5387,0;4.9126,-.8316,0;5.6166,.9109,0;7.3147,.155,0;.6986,2.2377,0;6.0605,2.0094,0;.5,-1.5388,0;2.4781,2.1444,0;4.1824,-3.3237,0;3.6254,.3273,0;4.3295,2.0699,0;-.2939,.4045,0;-.7845,-1.1056,0;2.7112,-1.4239,0;2.0999,-1.6226,0;5.6456,-2.0477,0;5.0343,-2.2463,0;6.3322,-.8048,0;6.1986,-1.4336,0;1.1936,.8977,0;3.1108,-.8914,0;2.3127,.1637,0;3.3506,1.858,0;3.7483,-1.6444,0;4.7897,1.1401,0;5.747,3.5213,0;4.7476,3.5562,0;5.2648,4.0384,0;5.0165,-.3426,0;4.8086,-1.3207,0;5.4017,-.9356,0;5.1169,.9283,0;6.1163,.8934,0;5.6341,1.4106,0;7.2451,.6502,0;7.3843,-.3401,0;7.8098,.2246,0;3.7409,-3.5585,0;3.4709,.8029,0;
Duplicates	ChEBI188546
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188546.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188546.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188546.sdf