CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5536 (2335)

Formula C₁₅H₂₀O₄

MW 264.32

InChIKey ZEIYNPAINVEWGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 1.1822

PSA 66.76

MR 70.2776

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.44693

PM7_Total_Energy_ev -3293.09575

PM7_Electronic_Energy_ev -24124.76417

PM7_Dipole_Debye 6.52507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.946

PM7_LUMO_Energy_ev -0.289

PM7_COSMO_Area_square_ang 270.28

PM7_COSMO_Volue_cubic_ang 323.03

PM7_Electron_Affinity_ev 0.289

PM7_Ionization_Energy_ev 9.946

PM7_Energy_Gap_ev 9.657

PM7_Global_Hardness_ev 4.8285

PM7_Global_Softness_ev 0.20710365537951744

PM7_Chemical_Potential_ev -5.1175

PM7_Electronigativity_ev 5.1175

PM7_Back_Donation_Energy_ev -1.207125

PM7_Electrophilicity_ev 2.7118987522004763

OPENEYE_Name (3~{a}~{R},4~{a}~{S},6~{S},8~{R},8~{a}~{R},9~{a}~{R})-6,8-dihydroxy-8~{a}-methyl-3,5-dimethylene-3~{a},4,4~{a},6,7,8,9,9~{a}-octahydrobenzo[f]benzofuran-2-one

SMILES C1(=C)C(=O)OC2C1CC3C(=C)C(CC(C3(C2)C)O)O

Canonical_SMILES O[C@H]1C[C@@H](O)[C@]2([C@H](C1=C)C[C@H]1[C@@H](C2)OC(=O)C1=C)C

InChI 1/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3

InChI_3D 1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10+,11+,12-,13-,15-/m1/s1

AuxInfo 1/0/N:4,5,15,6,7,8,1,3,9,10,11,12,13,2,14,18,19,16,17/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;;;;s1s6;s3s6;s3s7;s8s9;s7;s8s10s13;s14;d2;s2s12;s11;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s15;s15;s15;s18;s19;/rC:4.4389,-.3208,0;5.0282,.4889,0;.8671,-.5065,0;4.7472,-1.2721,0;.8626,-1.5065,0;2.6071,-.5099,0;.0051,1.0096,0;2.6189,1.5014,0;3.4868,-.0107,0;1.744,-.0048,0;;3.4876,.9907,0;.8772,1.5129,0;1.7499,1.0008,0;1.7569,2.7508,0;6.0282,.4882,0;4.4402,1.2993,0;-.3468,-.9379,0;-.2444,2.8563,0;4.4123,-1.6434,0;5.2362,-1.3764,0;.4285,-1.7545,0;1.2945,-1.7584,0;2.9258,-.8951,0;2.2833,-.8909,0;-.4876,.9245,0;-.1651,1.4798,0;2.2988,1.8855,0;2.9424,1.8826,0;3.0548,.2411,0;1.3122,.2473,0;-.492,.0893,0;3.542,1.4877,0;1.2004,1.8944,0;2.2569,2.7488,0;1.2569,2.7528,0;1.7589,3.2508,0;-.8396,-1.0223,0;-.0722,3.3257,0;

Duplicates ChEBI5536

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5536.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5536.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5536.sdf

Formula	C₁₅H₂₀O₄
MW	264.32
InChIKey	ZEIYNPAINVEWGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	1.1822
PSA	66.76
MR	70.2776
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.44693
PM7_Total_Energy_ev	-3293.09575
PM7_Electronic_Energy_ev	-24124.76417
PM7_Dipole_Debye	6.52507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.946
PM7_LUMO_Energy_ev	-0.289
PM7_COSMO_Area_square_ang	270.28
PM7_COSMO_Volue_cubic_ang	323.03
PM7_Electron_Affinity_ev	0.289
PM7_Ionization_Energy_ev	9.946
PM7_Energy_Gap_ev	9.657
PM7_Global_Hardness_ev	4.8285
PM7_Global_Softness_ev	0.20710365537951744
PM7_Chemical_Potential_ev	-5.1175
PM7_Electronigativity_ev	5.1175
PM7_Back_Donation_Energy_ev	-1.207125
PM7_Electrophilicity_ev	2.7118987522004763
OPENEYE_Name	(3~{a}~{R},4~{a}~{S},6~{S},8~{R},8~{a}~{R},9~{a}~{R})-6,8-dihydroxy-8~{a}-methyl-3,5-dimethylene-3~{a},4,4~{a},6,7,8,9,9~{a}-octahydrobenzo[f]benzofuran-2-one
SMILES	C1(=C)C(=O)OC2C1CC3C(=C)C(CC(C3(C2)C)O)O
Canonical_SMILES	O[C@H]1C[C@@H](O)[C@]2([C@H](C1=C)C[C@H]1[C@@H](C2)OC(=O)C1=C)C
InChI	1/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3
InChI_3D	1S/C15H20O4/c1-7-9-4-10-8(2)11(16)5-13(17)15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10+,11+,12-,13-,15-/m1/s1
AuxInfo	1/0/N:4,5,15,6,7,8,1,3,9,10,11,12,13,2,14,18,19,16,17/rA:39cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;;;;s1s6;s3s6;s3s7;s8s9;s7;s8s10s13;s14;d2;s2s12;s11;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s15;s15;s15;s18;s19;/rC:4.4389,-.3208,0;5.0282,.4889,0;.8671,-.5065,0;4.7472,-1.2721,0;.8626,-1.5065,0;2.6071,-.5099,0;.0051,1.0096,0;2.6189,1.5014,0;3.4868,-.0107,0;1.744,-.0048,0;;3.4876,.9907,0;.8772,1.5129,0;1.7499,1.0008,0;1.7569,2.7508,0;6.0282,.4882,0;4.4402,1.2993,0;-.3468,-.9379,0;-.2444,2.8563,0;4.4123,-1.6434,0;5.2362,-1.3764,0;.4285,-1.7545,0;1.2945,-1.7584,0;2.9258,-.8951,0;2.2833,-.8909,0;-.4876,.9245,0;-.1651,1.4798,0;2.2988,1.8855,0;2.9424,1.8826,0;3.0548,.2411,0;1.3122,.2473,0;-.492,.0893,0;3.542,1.4877,0;1.2004,1.8944,0;2.2569,2.7488,0;1.2569,2.7528,0;1.7589,3.2508,0;-.8396,-1.0223,0;-.0722,3.3257,0;
Duplicates	ChEBI5536
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5536.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5536.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5536.sdf