CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184029 (98764)

Formula C₂₅H₃₂O₆

MW 428.52

InChIKey VHNLZHWRYPLCSE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.925

PSA 93.2

MR 114.259

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.07222

PM7_Total_Energy_ev -5273.43231

PM7_Electronic_Energy_ev -49118.35467

PM7_Dipole_Debye 5.49409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.901

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 417.04

PM7_COSMO_Volue_cubic_ang 516.58

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 9.901

PM7_Energy_Gap_ev 9.321

PM7_Global_Hardness_ev 4.6605

PM7_Global_Softness_ev 0.214569252226156

PM7_Chemical_Potential_ev -5.2405

PM7_Electronigativity_ev 5.2405

PM7_Back_Donation_Energy_ev -1.165125

PM7_Electrophilicity_ev 2.9463405482244394

OPENEYE_Name [2-[(1~{S},2~{S},10~{S},11~{S},13~{S},14~{R},15~{S},17~{S})-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadeca-3,6-dien-14-yl]-2-oxo-ethyl] propanoate

SMILES C1=CC2(C(=CC1=O)CCC3C24C(O4)CC5(C3CC(C5(C(=O)COC(=O)CC)O)C)C)C

Canonical_SMILES CCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)C[C@@H]1O[C@@]31[C@H]2CCC1=CC(=O)C=C[C@]31C

InChI 1/C25H32O6/c1-5-21(28)30-13-19(27)24(29)14(2)10-18-17-7-6-15-11-16(26)8-9-22(15,3)25(17)20(31-25)12-23(18,24)4/h8-9,11,14,17-18,20,29H,5-7,10,12-13H2,1-4H3

InChI_3D 1S/C25H32O6/c1-5-21(28)30-13-19(27)24(29)14(2)10-18-17-7-6-15-11-16(26)8-9-22(15,3)25(17)20(31-25)12-23(18,24)4/h8-9,11,14,17-18,20,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,20-,22-,23-,24-,25+/m0/s1

AuxInfo 1/0/N:23,20,21,22,25,8,9,1,3,10,2,11,24,14,4,5,12,13,6,15,7,16,18,17,19,26,27,28,30,31,29/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;;s9;s10s12;s10;s11;s3s4;s6s14;s11s13s17;s12s15s16;s14;s16;s18;;s6;s7s23;d5;d6;d7;s15s19;s17;s7s24;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s30;/rC:.0051,1.011,0;.8683,-.5072,0;.8785,1.515,0;1.7464,-.0048,0;;4.6394,4.3873,0;5.4408,6.9087,0;2.6108,-.5106,0;3.4865,-.015,0;5.3097,1.1592,0;3.5103,2.9962,0;3.4864,.9897,0;4.3612,1.481,0;5.9088,1.9618,0;2.6306,2.5057,0;1.7523,1.0022,0;5.3305,2.7795,0;4.3741,2.4824,0;2.6193,1.5004,0;7.1941,.7742,0;.8831,.5078,0;3.5017,1.9936,0;6.6371,8.5114,0;5.2376,5.1886,0;6.039,7.7101,0;-.8685,-.4956,0;3.6463,4.5046,0;4.4477,7.0261,0;1.7542,2.0129,0;6.8571,3.635,0;5.8357,5.99,0;-.4273,1.2621,0;.8661,-1.0072,0;.8803,2.015,0;2.9292,-.8961,0;2.2868,-.8914,0;3.9791,.0704,0;3.6548,-.4858,0;5.7394,.9036,0;5.1004,.7051,0;3.1944,3.3838,0;3.8369,3.3748,0;3.0523,.7416,0;4.4073,.9831,0;6.2846,2.2916,0;2.3863,2.942,0;7.5335,1.1414,0;6.8548,.407,0;7.5614,.4349,0;1.1302,.0732,0;.6359,.9424,0;.4484,.2606,0;3.7461,1.5574,0;3.2573,2.4299,0;3.0655,1.7493,0;6.2365,8.8105,0;7.0378,8.2124,0;6.9362,8.9121,0;5.6382,4.8895,0;4.8369,5.4877,0;5.6383,8.0092,0;6.4397,7.411,0;7.2869,3.3795,0;

Duplicates ChEBI184029

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184029.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184029.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184029.sdf

Formula	C₂₅H₃₂O₆
MW	428.52
InChIKey	VHNLZHWRYPLCSE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.925
PSA	93.2
MR	114.259
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.07222
PM7_Total_Energy_ev	-5273.43231
PM7_Electronic_Energy_ev	-49118.35467
PM7_Dipole_Debye	5.49409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.901
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	417.04
PM7_COSMO_Volue_cubic_ang	516.58
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	9.901
PM7_Energy_Gap_ev	9.321
PM7_Global_Hardness_ev	4.6605
PM7_Global_Softness_ev	0.214569252226156
PM7_Chemical_Potential_ev	-5.2405
PM7_Electronigativity_ev	5.2405
PM7_Back_Donation_Energy_ev	-1.165125
PM7_Electrophilicity_ev	2.9463405482244394
OPENEYE_Name	[2-[(1~{S},2~{S},10~{S},11~{S},13~{S},14~{R},15~{S},17~{S})-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadeca-3,6-dien-14-yl]-2-oxo-ethyl] propanoate
SMILES	C1=CC2(C(=CC1=O)CCC3C24C(O4)CC5(C3CC(C5(C(=O)COC(=O)CC)O)C)C)C
Canonical_SMILES	CCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)C[C@@H]1O[C@@]31[C@H]2CCC1=CC(=O)C=C[C@]31C
InChI	1/C25H32O6/c1-5-21(28)30-13-19(27)24(29)14(2)10-18-17-7-6-15-11-16(26)8-9-22(15,3)25(17)20(31-25)12-23(18,24)4/h8-9,11,14,17-18,20,29H,5-7,10,12-13H2,1-4H3
InChI_3D	1S/C25H32O6/c1-5-21(28)30-13-19(27)24(29)14(2)10-18-17-7-6-15-11-16(26)8-9-22(15,3)25(17)20(31-25)12-23(18,24)4/h8-9,11,14,17-18,20,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,20-,22-,23-,24-,25+/m0/s1
AuxInfo	1/0/N:23,20,21,22,25,8,9,1,3,10,2,11,24,14,4,5,12,13,6,15,7,16,18,17,19,26,27,28,30,31,29/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;;;s4;s8;;;s9;s10s12;s10;s11;s3s4;s6s14;s11s13s17;s12s15s16;s14;s16;s18;;s6;s7s23;d5;d6;d7;s15s19;s17;s7s24;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s30;/rC:.0051,1.011,0;.8683,-.5072,0;.8785,1.515,0;1.7464,-.0048,0;;4.6394,4.3873,0;5.4408,6.9087,0;2.6108,-.5106,0;3.4865,-.015,0;5.3097,1.1592,0;3.5103,2.9962,0;3.4864,.9897,0;4.3612,1.481,0;5.9088,1.9618,0;2.6306,2.5057,0;1.7523,1.0022,0;5.3305,2.7795,0;4.3741,2.4824,0;2.6193,1.5004,0;7.1941,.7742,0;.8831,.5078,0;3.5017,1.9936,0;6.6371,8.5114,0;5.2376,5.1886,0;6.039,7.7101,0;-.8685,-.4956,0;3.6463,4.5046,0;4.4477,7.0261,0;1.7542,2.0129,0;6.8571,3.635,0;5.8357,5.99,0;-.4273,1.2621,0;.8661,-1.0072,0;.8803,2.015,0;2.9292,-.8961,0;2.2868,-.8914,0;3.9791,.0704,0;3.6548,-.4858,0;5.7394,.9036,0;5.1004,.7051,0;3.1944,3.3838,0;3.8369,3.3748,0;3.0523,.7416,0;4.4073,.9831,0;6.2846,2.2916,0;2.3863,2.942,0;7.5335,1.1414,0;6.8548,.407,0;7.5614,.4349,0;1.1302,.0732,0;.6359,.9424,0;.4484,.2606,0;3.7461,1.5574,0;3.2573,2.4299,0;3.0655,1.7493,0;6.2365,8.8105,0;7.0378,8.2124,0;6.9362,8.9121,0;5.6382,4.8895,0;4.8369,5.4877,0;5.6383,8.0092,0;6.4397,7.411,0;7.2869,3.3795,0;
Duplicates	ChEBI184029
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184029.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184029.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184029.sdf