CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8279 (3710)

Formula C₁₉H₂₂O₅

MW 330.38

InChIKey NGMZHPQMBVXJMC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 50

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.68

logP 2.1595

PSA 65.13

MR 85.102

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.6203

PM7_Total_Energy_ev -4105.58237

PM7_Electronic_Energy_ev -33955.52335

PM7_Dipole_Debye 2.13415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.204

PM7_LUMO_Energy_ev -0.816

PM7_COSMO_Area_square_ang 313.52

PM7_COSMO_Volue_cubic_ang 386.55

PM7_Electron_Affinity_ev 0.816

PM7_Ionization_Energy_ev 10.204

PM7_Energy_Gap_ev 9.388

PM7_Global_Hardness_ev 4.694

PM7_Global_Softness_ev 0.21303792074989347

PM7_Chemical_Potential_ev -5.51

PM7_Electronigativity_ev 5.51

PM7_Back_Donation_Energy_ev -1.1735

PM7_Electrophilicity_ev 3.2339262888794207

OPENEYE_Name (1~{S},2~{R},4~{R},5~{R},10~{S},14~{S},17~{R})-5-isopropyl-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0^{2,4}.0^{4,9}.0^{14,17}]heptadeca-8,12-diene-7,15-dione

SMILES C1=C2C3(CC=CC4(C3C(C5C2(O5)C(OC1=O)C(C)C)OC4=O)C)C

Canonical_SMILES O=C1O[C@H](C(C)C)[C@@]23C(=C1)[C@@]1(C)CC=C[C@]4([C@@H]1[C@@H]([C@H]3O2)OC4=O)C

InChI 1/C19H22O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h5,7-9,12-15H,6H2,1-4H3

InChI_3D 1S/C19H22O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h5,7-9,12-15H,6H2,1-4H3/t12-,13+,14+,15+,17+,18-,19+/m0/s1

AuxInfo 1/0/N:17,18,16,15,2,7,3,1,19,4,5,9,8,11,10,6,13,12,14,20,21,22,23,24/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s8;s9;;s3s6s8;s4s7s8;s4s10s11;s12;s13;;;s11s17s18;d5;d6;s5s11;s6s9;s10s14;s1;s2;s3;s7;s7;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;-3,0,0;-3.5,.866,0;-.5,.866,0;1.2946,.6616,0;-3.309,2.6831,0;-2,0,0;-2,1.7321,0;-1.691,2.6831,0;-.7128,2.891,0;.9344,2.3558,0;-3,1.7321,0;-1.5,.866,0;-.0437,2.1479,0;-4.7404,1.915,0;-.625,-.6495,0;2.9484,2.4351,0;3.2666,3.8131,0;2.4185,3.2831,0;1.9637,-.0816,0;-4.2601,2.9921,0;1.6036,1.6126,0;-2.5,3.2709,0;.2653,3.0989,0;-.25,-.433,0;-3.25,-.433,0;-4,.866,0;-1.5302,-.171,0;-2.0868,-.4924,0;-1.5109,1.836,0;-1.587,3.1722,0;-.8168,3.3801,0;.7471,2.8194,0;-4.7927,1.4177,0;-4.6881,2.4122,0;-5.2377,1.9672,0;-.192,-.3995,0;-.375,-1.0825,0;-1.058,-.8995,0;3.3725,2.7,0;2.5244,2.1701,0;3.2134,2.0111,0;3.0016,4.2371,0;3.5315,3.389,0;3.6906,4.078,0;2.1536,3.7072,0;

Duplicates ChEBI8279

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8279.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8279.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8279.sdf

Formula	C₁₉H₂₂O₅
MW	330.38
InChIKey	NGMZHPQMBVXJMC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	50
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.68
logP	2.1595
PSA	65.13
MR	85.102
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.6203
PM7_Total_Energy_ev	-4105.58237
PM7_Electronic_Energy_ev	-33955.52335
PM7_Dipole_Debye	2.13415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.204
PM7_LUMO_Energy_ev	-0.816
PM7_COSMO_Area_square_ang	313.52
PM7_COSMO_Volue_cubic_ang	386.55
PM7_Electron_Affinity_ev	0.816
PM7_Ionization_Energy_ev	10.204
PM7_Energy_Gap_ev	9.388
PM7_Global_Hardness_ev	4.694
PM7_Global_Softness_ev	0.21303792074989347
PM7_Chemical_Potential_ev	-5.51
PM7_Electronigativity_ev	5.51
PM7_Back_Donation_Energy_ev	-1.1735
PM7_Electrophilicity_ev	3.2339262888794207
OPENEYE_Name	(1~{S},2~{R},4~{R},5~{R},10~{S},14~{S},17~{R})-5-isopropyl-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0^{2,4}.0^{4,9}.0^{14,17}]heptadeca-8,12-diene-7,15-dione
SMILES	C1=C2C3(CC=CC4(C3C(C5C2(O5)C(OC1=O)C(C)C)OC4=O)C)C
Canonical_SMILES	O=C1O[C@H](C(C)C)[C@@]23C(=C1)[C@@]1(C)CC=C[C@]4([C@@H]1[C@@H]([C@H]3O2)OC4=O)C
InChI	1/C19H22O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h5,7-9,12-15H,6H2,1-4H3
InChI_3D	1S/C19H22O5/c1-9(2)14-19-10(8-11(20)22-14)17(3)6-5-7-18(4)13(17)12(15(19)24-19)23-16(18)21/h5,7-9,12-15H,6H2,1-4H3/t12-,13+,14+,15+,17+,18-,19+/m0/s1
AuxInfo	1/0/N:17,18,16,15,2,7,3,1,19,4,5,9,8,11,10,6,13,12,14,20,21,22,23,24/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;;s8;s9;;s3s6s8;s4s7s8;s4s10s11;s12;s13;;;s11s17s18;d5;d6;s5s11;s6s9;s10s14;s1;s2;s3;s7;s7;s8;s9;s10;s11;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;/rC:;-3,0,0;-3.5,.866,0;-.5,.866,0;1.2946,.6616,0;-3.309,2.6831,0;-2,0,0;-2,1.7321,0;-1.691,2.6831,0;-.7128,2.891,0;.9344,2.3558,0;-3,1.7321,0;-1.5,.866,0;-.0437,2.1479,0;-4.7404,1.915,0;-.625,-.6495,0;2.9484,2.4351,0;3.2666,3.8131,0;2.4185,3.2831,0;1.9637,-.0816,0;-4.2601,2.9921,0;1.6036,1.6126,0;-2.5,3.2709,0;.2653,3.0989,0;-.25,-.433,0;-3.25,-.433,0;-4,.866,0;-1.5302,-.171,0;-2.0868,-.4924,0;-1.5109,1.836,0;-1.587,3.1722,0;-.8168,3.3801,0;.7471,2.8194,0;-4.7927,1.4177,0;-4.6881,2.4122,0;-5.2377,1.9672,0;-.192,-.3995,0;-.375,-1.0825,0;-1.058,-.8995,0;3.3725,2.7,0;2.5244,2.1701,0;3.2134,2.0111,0;3.0016,4.2371,0;3.5315,3.389,0;3.6906,4.078,0;2.1536,3.7072,0;
Duplicates	ChEBI8279
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8279.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8279.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8279.sdf