CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2852 (866)

Formula C₁₅H₁₈O₄

MW 262.3

InChIKey LUHMMHZLDLBAKX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 1.3904

PSA 63.6

MR 69.3158

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.22141

PM7_Total_Energy_ev -3266.30566

PM7_Electronic_Energy_ev -23417.99948

PM7_Dipole_Debye 7.46283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.071

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 266.77

PM7_COSMO_Volue_cubic_ang 313.22

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 10.071

PM7_Energy_Gap_ev 9.23

PM7_Global_Hardness_ev 4.615

PM7_Global_Softness_ev 0.21668472372697725

PM7_Chemical_Potential_ev -5.456

PM7_Electronigativity_ev 5.456

PM7_Back_Donation_Energy_ev -1.15375

PM7_Electrophilicity_ev 3.22512849404117

OPENEYE_Name (3~{S},3~{a}~{R},4~{S},5~{a}~{S},9~{b}~{S})-4-hydroxy-3,5~{a},9-trimethyl-3~{a},4,5,9~{b}-tetrahydro-3~{H}-benzo[g]benzofuran-2,8-dione

SMILES C1=CC2(C(=C(C1=O)C)C3C(C(C(=O)O3)C)C(C2)O)C

Canonical_SMILES O[C@H]1C[C@@]2(C)C=CC(=O)C(=C2[C@@H]2[C@@H]1[C@H](C)C(=O)O2)C

InChI 1/C15H18O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h4-5,8,10-11,13,17H,6H2,1-3H3

InChI_3D 1S/C15H18O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h4-5,8,10-11,13,17H,6H2,1-3H3/t8-,10-,11+,13-,15+/m0/s1

AuxInfo 1/0/N:13,14,15,1,2,7,3,9,5,11,10,4,8,6,12,16,19,17,18/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;;;s4;s6;s8s9;s7s10;s2s4s7;s3;s9;s12;d5;d6;s6s8;s11;s1;s2;s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;/rC:;.8679,-.4978,0;.8679,1.5134,0;1.7358,1.0056,0;0,1.0056,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.224,1.6775,0;3.4726,1.0054,0;3.4748,.0022,0;1.7371,0,0;.8679,2.5134,0;5.7424,2.5475,0;.8716,.5009,0;-.8675,1.5031,0;4.3198,3.4643,0;2.814,2.4976,0;4.4594,.1768,0;-.4327,-.2506,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;2.1963,1.8057,0;4.5166,1.272,0;3.0394,.7556,0;3.6457,-.4677,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;5.991,2.1136,0;5.4939,2.9813,0;6.1763,2.796,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;4.7812,-.2059,0;

Duplicates ChEBI2852

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2852.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2852.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2852.sdf

Formula	C₁₅H₁₈O₄
MW	262.3
InChIKey	LUHMMHZLDLBAKX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	1.3904
PSA	63.6
MR	69.3158
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.22141
PM7_Total_Energy_ev	-3266.30566
PM7_Electronic_Energy_ev	-23417.99948
PM7_Dipole_Debye	7.46283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.071
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	266.77
PM7_COSMO_Volue_cubic_ang	313.22
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	10.071
PM7_Energy_Gap_ev	9.23
PM7_Global_Hardness_ev	4.615
PM7_Global_Softness_ev	0.21668472372697725
PM7_Chemical_Potential_ev	-5.456
PM7_Electronigativity_ev	5.456
PM7_Back_Donation_Energy_ev	-1.15375
PM7_Electrophilicity_ev	3.22512849404117
OPENEYE_Name	(3~{S},3~{a}~{R},4~{S},5~{a}~{S},9~{b}~{S})-4-hydroxy-3,5~{a},9-trimethyl-3~{a},4,5,9~{b}-tetrahydro-3~{H}-benzo[g]benzofuran-2,8-dione
SMILES	C1=CC2(C(=C(C1=O)C)C3C(C(C(=O)O3)C)C(C2)O)C
Canonical_SMILES	O[C@H]1C[C@@]2(C)C=CC(=O)C(=C2[C@@H]2[C@@H]1[C@H](C)C(=O)O2)C
InChI	1/C15H18O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h4-5,8,10-11,13,17H,6H2,1-3H3
InChI_3D	1S/C15H18O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h4-5,8,10-11,13,17H,6H2,1-3H3/t8-,10-,11+,13-,15+/m0/s1
AuxInfo	1/0/N:13,14,15,1,2,7,3,9,5,11,10,4,8,6,12,16,19,17,18/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;;;s4;s6;s8s9;s7s10;s2s4s7;s3;s9;s12;d5;d6;s6s8;s11;s1;s2;s7;s7;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s19;/rC:;.8679,-.4978,0;.8679,1.5134,0;1.7358,1.0056,0;0,1.0056,0;3.817,2.5999,0;2.6038,-.4989,0;2.6012,1.5124,0;4.224,1.6775,0;3.4726,1.0054,0;3.4748,.0022,0;1.7371,0,0;.8679,2.5134,0;5.7424,2.5475,0;.8716,.5009,0;-.8675,1.5031,0;4.3198,3.4643,0;2.814,2.4976,0;4.4594,.1768,0;-.4327,-.2506,0;.8677,-.9978,0;2.925,-.8821,0;2.2825,-.882,0;2.1963,1.8057,0;4.5166,1.272,0;3.0394,.7556,0;3.6457,-.4677,0;.3679,2.5134,0;1.3679,2.5134,0;.8679,3.0134,0;5.991,2.1136,0;5.4939,2.9813,0;6.1763,2.796,0;.6211,.0682,0;1.1221,.9337,0;.4389,.7514,0;4.7812,-.2059,0;
Duplicates	ChEBI2852
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2852.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2852.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2852.sdf