CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17727 (6583)

Formula C₂₄H₃₄O₇

MW 434.53

InChIKey FZXHDWWEDNRATG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 8

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.78

logP 1.2811

PSA 124.29

MR 114.064

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.02795

PM7_Total_Energy_ev -5473.13969

PM7_Electronic_Energy_ev -52551.57018

PM7_Dipole_Debye 5.6045

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.663

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 419.63

PM7_COSMO_Volue_cubic_ang 527.97

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 9.663

PM7_Energy_Gap_ev 9.181

PM7_Global_Hardness_ev 4.5905

PM7_Global_Softness_ev 0.21784119376974187

PM7_Chemical_Potential_ev -5.0725

PM7_Electronigativity_ev 5.0725

PM7_Back_Donation_Energy_ev -1.147625

PM7_Electrophilicity_ev 2.802554868750681

OPENEYE_Name [(1~{S},2~{S},6~{R},10~{S},11~{R},13~{S},14~{R},15~{R})-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] butanoate

SMILES C1=C(C(=O)C2(C1C3(C(C=C(C2)CO)C4C(C4(C)C)(C(C3C)O)OC(=O)CCC)O)O)C

Canonical_SMILES CCCC(=O)O[C@@]12[C@H](O)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O

InChI 1/C24H34O7/c1-6-7-17(26)31-24-18(21(24,4)5)15-9-14(11-25)10-22(29)16(8-12(2)19(22)27)23(15,30)13(3)20(24)28/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3

InChI_3D 1S/C24H34O7/c1-6-7-17(26)31-24-18(21(24,4)5)15-9-14(11-25)10-22(29)16(8-12(2)19(22)27)23(15,30)13(3)20(24)28/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3/t13-,15+,16-,18-,20-,22-,23-,24-/m1/s1

AuxInfo 1/0/N:21,17,18,19,20,24,23,1,2,7,22,3,11,4,9,8,6,10,5,12,16,13,14,15,30,26,25,27,28,29,31/E:(4,5)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;s4;s1;s2;s9;;s11;s5s7s8;s8s9s11;s10s12;s10s15;s3;s11;s16;s16;;s4;s6;s21s23;d5;d6;s12;s13;s14;s22;s6s15;s1;s2;s7;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;s30;/rC:;3.2379,-.2014,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;1.3274,-4.8126,0;2.2453,1.3024,0;1,0,0;2.5469,-.9242,0;2.9672,-1.8316,0;.9753,-1.6523,0;1.3956,-2.5596,0;1.309,.9511,0;1.5509,-.8346,0;2.3916,-2.6493,0;3.3876,-2.7389,0;-1.9734,1.4918,0;-.4607,-2.6525,0;5.0791,-2.2902,0;3.4723,-3.7353,0;1.0585,-7.8005,0;3.9383,1.3404,0;1.2377,-5.8086,0;1.1481,-6.8046,0;.5,2.5388,0;.5097,-4.237,0;1.4803,-3.5561,0;2.0318,.26,0;1.9713,-1.7419,0;4.7728,1.8913,0;2.2347,-4.3922,0;-.2939,-.4045,0;3.7135,-.3559,0;1.9698,1.7197,0;2.5908,1.6638,0;.7631,-.4403,0;2.3712,-.4561,0;3.4209,-1.6214,0;.6226,-1.2979,0;.9124,-2.6879,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;-.7465,-2.2422,0;-.871,-2.9382,0;-.175,-3.0628,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;3.9705,-3.693,0;2.9741,-3.7777,0;3.5146,-4.2335,0;.5605,-7.7557,0;1.5565,-7.8453,0;1.0136,-8.2985,0;3.6628,1.7577,0;4.2137,.9231,0;.7398,-5.7638,0;1.7357,-5.8534,0;1.6461,-6.8494,0;.6501,-6.7597,0;1.07,-3.8418,0;2.5117,.4002,0;2.4692,-1.7868,0;4.7429,2.3904,0;

Duplicates ChEBI17727

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17727.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17727.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17727.sdf

Formula	C₂₄H₃₄O₇
MW	434.53
InChIKey	FZXHDWWEDNRATG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	8
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.78
logP	1.2811
PSA	124.29
MR	114.064
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.02795
PM7_Total_Energy_ev	-5473.13969
PM7_Electronic_Energy_ev	-52551.57018
PM7_Dipole_Debye	5.6045
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.663
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	419.63
PM7_COSMO_Volue_cubic_ang	527.97
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	9.663
PM7_Energy_Gap_ev	9.181
PM7_Global_Hardness_ev	4.5905
PM7_Global_Softness_ev	0.21784119376974187
PM7_Chemical_Potential_ev	-5.0725
PM7_Electronigativity_ev	5.0725
PM7_Back_Donation_Energy_ev	-1.147625
PM7_Electrophilicity_ev	2.802554868750681
OPENEYE_Name	[(1~{S},2~{S},6~{R},10~{S},11~{R},13~{S},14~{R},15~{R})-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dienyl] butanoate
SMILES	C1=C(C(=O)C2(C1C3(C(C=C(C2)CO)C4C(C4(C)C)(C(C3C)O)OC(=O)CCC)O)O)C
Canonical_SMILES	CCCC(=O)O[C@@]12[C@H](O)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(CO)C[C@]1([C@H]3C=C(C1=O)C)O)O
InChI	1/C24H34O7/c1-6-7-17(26)31-24-18(21(24,4)5)15-9-14(11-25)10-22(29)16(8-12(2)19(22)27)23(15,30)13(3)20(24)28/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3
InChI_3D	1S/C24H34O7/c1-6-7-17(26)31-24-18(21(24,4)5)15-9-14(11-25)10-22(29)16(8-12(2)19(22)27)23(15,30)13(3)20(24)28/h8-9,13,15-16,18,20,25,28-30H,6-7,10-11H2,1-5H3/t13-,15+,16-,18-,20-,22-,23-,24-/m1/s1
AuxInfo	1/0/N:21,17,18,19,20,24,23,1,2,7,22,3,11,4,9,8,6,10,5,12,16,13,14,15,30,26,25,27,28,29,31/E:(4,5)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s3;;s4;s1;s2;s9;;s11;s5s7s8;s8s9s11;s10s12;s10s15;s3;s11;s16;s16;;s4;s6;s21s23;d5;d6;s12;s13;s14;s22;s6s15;s1;s2;s7;s7;s8;s9;s10;s11;s12;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s27;s28;s29;s30;/rC:;3.2379,-.2014,0;-.309,.9511,0;3.1037,.7895,0;.5,1.5388,0;1.3274,-4.8126,0;2.2453,1.3024,0;1,0,0;2.5469,-.9242,0;2.9672,-1.8316,0;.9753,-1.6523,0;1.3956,-2.5596,0;1.309,.9511,0;1.5509,-.8346,0;2.3916,-2.6493,0;3.3876,-2.7389,0;-1.9734,1.4918,0;-.4607,-2.6525,0;5.0791,-2.2902,0;3.4723,-3.7353,0;1.0585,-7.8005,0;3.9383,1.3404,0;1.2377,-5.8086,0;1.1481,-6.8046,0;.5,2.5388,0;.5097,-4.237,0;1.4803,-3.5561,0;2.0318,.26,0;1.9713,-1.7419,0;4.7728,1.8913,0;2.2347,-4.3922,0;-.2939,-.4045,0;3.7135,-.3559,0;1.9698,1.7197,0;2.5908,1.6638,0;.7631,-.4403,0;2.3712,-.4561,0;3.4209,-1.6214,0;.6226,-1.2979,0;.9124,-2.6879,0;-2.1279,1.0163,0;-1.8189,1.9674,0;-2.4489,1.6463,0;-.7465,-2.2422,0;-.871,-2.9382,0;-.175,-3.0628,0;4.9509,-1.8069,0;5.2073,-2.7735,0;5.5624,-2.162,0;3.9705,-3.693,0;2.9741,-3.7777,0;3.5146,-4.2335,0;.5605,-7.7557,0;1.5565,-7.8453,0;1.0136,-8.2985,0;3.6628,1.7577,0;4.2137,.9231,0;.7398,-5.7638,0;1.7357,-5.8534,0;1.6461,-6.8494,0;.6501,-6.7597,0;1.07,-3.8418,0;2.5117,.4002,0;2.4692,-1.7868,0;4.7429,2.3904,0;
Duplicates	ChEBI17727
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17727.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17727.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17727.sdf