CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3851 (1522)

Formula C₁₇H₂₀O₆

MW 320.34

InChIKey NQPJUMKNIKXOLH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 0.9336

PSA 89.9

MR 80.2528

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.34186

PM7_Total_Energy_ev -4128.82169

PM7_Electronic_Energy_ev -31953.37889

PM7_Dipole_Debye 9.25205

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.142

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 312.69

PM7_COSMO_Volue_cubic_ang 374.41

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 10.142

PM7_Energy_Gap_ev 9.406

PM7_Global_Hardness_ev 4.703

PM7_Global_Softness_ev 0.212630236019562

PM7_Chemical_Potential_ev -5.439

PM7_Electronigativity_ev 5.439

PM7_Back_Donation_Energy_ev -1.17575

PM7_Electrophilicity_ev 3.145090474165426

OPENEYE_Name [(3~{a}~{S},6~{R},6~{a}~{R},9~{a}~{S},9~{b}~{R})-6~{a}-hydroxy-9~{a}-methyl-3-methylene-2,9-dioxo-4,5,6,9~{b}-tetrahydro-3~{a}~{H}-azuleno[4,5-b]furan-6-yl]methyl acetate

SMILES C1=CC2(C(CCC3C(=C)C(=O)OC3C2(C1=O)C)COC(=O)C)O

Canonical_SMILES CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@@]1(O)C=CC3=O)C)OC(=O)C2=C

InChI 1/C17H20O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h6-7,11-12,14,21H,1,4-5,8H2,2-3H3

InChI_3D 1S/C17H20O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h6-7,11-12,14,21H,1,4-5,8H2,2-3H3/t11-,12+,14-,16+,17-/m1/s1

AuxInfo 1/0/N:6,15,16,9,8,1,2,17,3,7,11,10,4,12,5,14,13,20,18,19,22,23,21/rA:43cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;d3;;;s8;s3s8;s9;s10;s2s11;s4s12s13;s7;s14;s11;d4;d5;d7;s5s12;s13;s7s17;s1;s2;s6;s6;s8;s8;s9;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s22;/rC:2.0502,-2.7917,0;2.0965,-1.7773,0;-2.0725,-1.7898,0;1.0708,-3.0611,0;-2.019,-2.8023,0;-2.9114,-1.2455,0;3.4109,.4476,0;-.9097,-.4394,0;;-1.1263,-1.4261,0;.9159,-.4326,0;-.4879,-2.2137,0;1.1461,-1.4195,0;.5121,-2.2129,0;2.906,1.3108,0;-.3173,-3.7539,0;1.9159,-.4269,0;.7186,-3.997,0;-2.7958,-3.4321,0;4.4109,.4533,0;-1.0396,-3.064,0;.1708,-1.1988,0;2.9159,-.4212,0;2.4409,-3.1038,0;2.514,-1.5022,0;-2.8855,-.7462,0;-3.3568,-1.4727,0;-1.4097,-.4424,0;-1.0227,.0477,0;-.313,.3899,0;.3096,.3926,0;-.6398,-1.3109,0;1.0239,.0556,0;-.9872,-2.2401,0;3.3376,1.5632,0;2.4744,1.0583,0;2.6536,1.7424,0;.123,-3.9908,0;-.7576,-3.5169,0;-.5543,-4.1941,0;1.913,.0731,0;1.9187,-.9269,0;.0225,-.7213,0;

Duplicates ChEBI3851

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3851.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3851.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3851.sdf

Formula	C₁₇H₂₀O₆
MW	320.34
InChIKey	NQPJUMKNIKXOLH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	0.9336
PSA	89.9
MR	80.2528
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.34186
PM7_Total_Energy_ev	-4128.82169
PM7_Electronic_Energy_ev	-31953.37889
PM7_Dipole_Debye	9.25205
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.142
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	312.69
PM7_COSMO_Volue_cubic_ang	374.41
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	10.142
PM7_Energy_Gap_ev	9.406
PM7_Global_Hardness_ev	4.703
PM7_Global_Softness_ev	0.212630236019562
PM7_Chemical_Potential_ev	-5.439
PM7_Electronigativity_ev	5.439
PM7_Back_Donation_Energy_ev	-1.17575
PM7_Electrophilicity_ev	3.145090474165426
OPENEYE_Name	[(3~{a}~{S},6~{R},6~{a}~{R},9~{a}~{S},9~{b}~{R})-6~{a}-hydroxy-9~{a}-methyl-3-methylene-2,9-dioxo-4,5,6,9~{b}-tetrahydro-3~{a}~{H}-azuleno[4,5-b]furan-6-yl]methyl acetate
SMILES	C1=CC2(C(CCC3C(=C)C(=O)OC3C2(C1=O)C)COC(=O)C)O
Canonical_SMILES	CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@@]1(O)C=CC3=O)C)OC(=O)C2=C
InChI	1/C17H20O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h6-7,11-12,14,21H,1,4-5,8H2,2-3H3
InChI_3D	1S/C17H20O6/c1-9-12-5-4-11(8-22-10(2)18)17(21)7-6-13(19)16(17,3)14(12)23-15(9)20/h6-7,11-12,14,21H,1,4-5,8H2,2-3H3/t11-,12+,14-,16+,17-/m1/s1
AuxInfo	1/0/N:6,15,16,9,8,1,2,17,3,7,11,10,4,12,5,14,13,20,18,19,22,23,21/rA:43cCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s3;d3;;;s8;s3s8;s9;s10;s2s11;s4s12s13;s7;s14;s11;d4;d5;d7;s5s12;s13;s7s17;s1;s2;s6;s6;s8;s8;s9;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s22;/rC:2.0502,-2.7917,0;2.0965,-1.7773,0;-2.0725,-1.7898,0;1.0708,-3.0611,0;-2.019,-2.8023,0;-2.9114,-1.2455,0;3.4109,.4476,0;-.9097,-.4394,0;;-1.1263,-1.4261,0;.9159,-.4326,0;-.4879,-2.2137,0;1.1461,-1.4195,0;.5121,-2.2129,0;2.906,1.3108,0;-.3173,-3.7539,0;1.9159,-.4269,0;.7186,-3.997,0;-2.7958,-3.4321,0;4.4109,.4533,0;-1.0396,-3.064,0;.1708,-1.1988,0;2.9159,-.4212,0;2.4409,-3.1038,0;2.514,-1.5022,0;-2.8855,-.7462,0;-3.3568,-1.4727,0;-1.4097,-.4424,0;-1.0227,.0477,0;-.313,.3899,0;.3096,.3926,0;-.6398,-1.3109,0;1.0239,.0556,0;-.9872,-2.2401,0;3.3376,1.5632,0;2.4744,1.0583,0;2.6536,1.7424,0;.123,-3.9908,0;-.7576,-3.5169,0;-.5543,-4.1941,0;1.913,.0731,0;1.9187,-.9269,0;.0225,-.7213,0;
Duplicates	ChEBI3851
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3851.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3851.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3851.sdf