CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8284 (3712)

Formula C₂₃H₃₂O₈

MW 436.5

InChIKey YNZANXMCWKBMJS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 2.7255

PSA 105.2

MR 111.075

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -366.58858

PM7_Total_Energy_ev -5621.06331

PM7_Electronic_Energy_ev -54233.29748

PM7_Dipole_Debye 3.56203

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.475

PM7_LUMO_Energy_ev 0.189

PM7_COSMO_Area_square_ang 414.21

PM7_COSMO_Volue_cubic_ang 533.48

PM7_Electron_Affinity_ev -0.189

PM7_Ionization_Energy_ev 9.475

PM7_Energy_Gap_ev 9.664

PM7_Global_Hardness_ev 4.832

PM7_Global_Softness_ev 0.20695364238410596

PM7_Chemical_Potential_ev -4.643

PM7_Electronigativity_ev 4.643

PM7_Back_Donation_Energy_ev -1.208

PM7_Electrophilicity_ev 2.2306962955298015

OPENEYE_Name [(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{R},9~{a}~{S},9~{b}~{S})-3,6-diacetoxy-3,6,9-trimethyl-2-oxo-4,5,6~{a},7,9~{a},9~{b}-hexahydro-3~{a}~{H}-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate

SMILES C1=C(C2C(C1)C(CC(C3C2OC(=O)C3(C)OC(=O)C)OC(=O)C(C)C)(C)OC(=O)C)C

Canonical_SMILES CC(=O)O[C@]1(C)C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)C(C)C)C[C@]([C@H]1[C@H]2C(=CC1)C)(C)OC(=O)C

InChI 1/C23H32O8/c1-11(2)20(26)28-16-10-22(6,30-13(4)24)15-9-8-12(3)17(15)19-18(16)23(7,21(27)29-19)31-14(5)25/h8,11,15-19H,9-10H2,1-7H3

InChI_3D 1S/C23H32O8/c1-11(2)20(26)28-16-10-22(6,30-13(4)24)15-9-8-12(3)17(15)19-18(16)23(7,21(27)29-19)31-14(5)25/h8,11,15-19H,9-10H2,1-7H3/t15-,16+,17-,18-,19+,22+,23+/m1/s1

AuxInfo 1/0/N:21,22,16,18,17,20,19,1,7,8,23,2,5,4,10,13,9,11,12,6,3,15,14,26,25,27,24,29,28,31,30/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;;s2;s7s9;;s9s11;s8s11;s3s11;s8s10;s2;s4;s5;s14;s15;;;s6s21s22;d3;d4;d5;d6;s3s12;s6s13;s4s14;s5s15;s1;s7;s7;s8;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:2.0502,-2.7917,0;1.0708,-3.0611,0;-2.019,-2.8023,0;-3.4922,.1588,0;3.1609,.4462,0;-2.4148,.4177,0;2.0965,-1.7773,0;;.5121,-2.2129,0;1.1461,-1.4195,0;-1.1263,-1.4261,0;-.4879,-2.2137,0;-.9097,-.4394,0;-2.0725,-1.7898,0;.9159,-.4326,0;.4544,-4.6989,0;-4.199,-.5487,0;4.1609,.4519,0;-3.0601,-1.9467,0;1.294,1.2761,0;-2.7889,1.7816,0;-1.4251,2.1557,0;-1.9199,1.2867,0;-2.7958,-3.4321,0;-3.7515,1.1246,0;2.656,1.3094,0;-3.4148,.4118,0;-1.0396,-3.064,0;-1.9097,-.4453,0;-2.5262,-.0996,0;2.6659,-.4227,0;2.4409,-3.1038,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.313,.3899,0;.3096,.3926,0;.2952,-1.7624,0;1.2786,-1.9016,0;-.6398,-1.3109,0;-.2491,-2.653,0;-1.0227,.0477,0;.9223,-4.8751,0;-.0136,-4.5228,0;.2783,-5.1669,0;-4.5527,-.1953,0;-3.8453,-.9021,0;-4.5524,-.9024,0;4.1581,.9519,0;4.1638,-.0481,0;4.6609,.4547,0;-2.9817,-2.4405,0;-3.1386,-1.4529,0;-3.5539,-2.0251,0;.8058,1.3841,0;1.4021,1.7642,0;1.7822,1.168,0;-3.0364,1.3471,0;-2.5415,2.216,0;-3.2234,2.029,0;-1.8596,2.4031,0;-.9906,1.9082,0;-1.1777,2.5902,0;-1.4855,1.0393,0;

Duplicates ChEBI8284

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8284.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8284.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8284.sdf

Formula	C₂₃H₃₂O₈
MW	436.5
InChIKey	YNZANXMCWKBMJS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	2.7255
PSA	105.2
MR	111.075
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-366.58858
PM7_Total_Energy_ev	-5621.06331
PM7_Electronic_Energy_ev	-54233.29748
PM7_Dipole_Debye	3.56203
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.475
PM7_LUMO_Energy_ev	0.189
PM7_COSMO_Area_square_ang	414.21
PM7_COSMO_Volue_cubic_ang	533.48
PM7_Electron_Affinity_ev	-0.189
PM7_Ionization_Energy_ev	9.475
PM7_Energy_Gap_ev	9.664
PM7_Global_Hardness_ev	4.832
PM7_Global_Softness_ev	0.20695364238410596
PM7_Chemical_Potential_ev	-4.643
PM7_Electronigativity_ev	4.643
PM7_Back_Donation_Energy_ev	-1.208
PM7_Electrophilicity_ev	2.2306962955298015
OPENEYE_Name	[(3~{S},3~{a}~{R},4~{S},6~{S},6~{a}~{R},9~{a}~{S},9~{b}~{S})-3,6-diacetoxy-3,6,9-trimethyl-2-oxo-4,5,6~{a},7,9~{a},9~{b}-hexahydro-3~{a}~{H}-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate
SMILES	C1=C(C2C(C1)C(CC(C3C2OC(=O)C3(C)OC(=O)C)OC(=O)C(C)C)(C)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@]1(C)C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)C(C)C)C[C@]([C@H]1[C@H]2C(=CC1)C)(C)OC(=O)C
InChI	1/C23H32O8/c1-11(2)20(26)28-16-10-22(6,30-13(4)24)15-9-8-12(3)17(15)19-18(16)23(7,21(27)29-19)31-14(5)25/h8,11,15-19H,9-10H2,1-7H3
InChI_3D	1S/C23H32O8/c1-11(2)20(26)28-16-10-22(6,30-13(4)24)15-9-8-12(3)17(15)19-18(16)23(7,21(27)29-19)31-14(5)25/h8,11,15-19H,9-10H2,1-7H3/t15-,16+,17-,18-,19+,22+,23+/m1/s1
AuxInfo	1/0/N:21,22,16,18,17,20,19,1,7,8,23,2,5,4,10,13,9,11,12,6,3,15,14,26,25,27,24,29,28,31,30/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;;s2;s7s9;;s9s11;s8s11;s3s11;s8s10;s2;s4;s5;s14;s15;;;s6s21s22;d3;d4;d5;d6;s3s12;s6s13;s4s14;s5s15;s1;s7;s7;s8;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;/rC:2.0502,-2.7917,0;1.0708,-3.0611,0;-2.019,-2.8023,0;-3.4922,.1588,0;3.1609,.4462,0;-2.4148,.4177,0;2.0965,-1.7773,0;;.5121,-2.2129,0;1.1461,-1.4195,0;-1.1263,-1.4261,0;-.4879,-2.2137,0;-.9097,-.4394,0;-2.0725,-1.7898,0;.9159,-.4326,0;.4544,-4.6989,0;-4.199,-.5487,0;4.1609,.4519,0;-3.0601,-1.9467,0;1.294,1.2761,0;-2.7889,1.7816,0;-1.4251,2.1557,0;-1.9199,1.2867,0;-2.7958,-3.4321,0;-3.7515,1.1246,0;2.656,1.3094,0;-3.4148,.4118,0;-1.0396,-3.064,0;-1.9097,-.4453,0;-2.5262,-.0996,0;2.6659,-.4227,0;2.4409,-3.1038,0;2.2227,-1.2935,0;2.5909,-1.8522,0;-.313,.3899,0;.3096,.3926,0;.2952,-1.7624,0;1.2786,-1.9016,0;-.6398,-1.3109,0;-.2491,-2.653,0;-1.0227,.0477,0;.9223,-4.8751,0;-.0136,-4.5228,0;.2783,-5.1669,0;-4.5527,-.1953,0;-3.8453,-.9021,0;-4.5524,-.9024,0;4.1581,.9519,0;4.1638,-.0481,0;4.6609,.4547,0;-2.9817,-2.4405,0;-3.1386,-1.4529,0;-3.5539,-2.0251,0;.8058,1.3841,0;1.4021,1.7642,0;1.7822,1.168,0;-3.0364,1.3471,0;-2.5415,2.216,0;-3.2234,2.029,0;-1.8596,2.4031,0;-.9906,1.9082,0;-1.1777,2.5902,0;-1.4855,1.0393,0;
Duplicates	ChEBI8284
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8284.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8284.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8284.sdf