CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2540 (655)

Formula C₁₅H₂₀O₂

MW 232.32

InChIKey PXOYOCNNSUAQNS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.2406

PSA 26.3

MR 67.954

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.94625

PM7_Total_Energy_ev -2702.96781

PM7_Electronic_Energy_ev -19734.02227

PM7_Dipole_Debye 4.80291

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.618

PM7_LUMO_Energy_ev -0.14

PM7_COSMO_Area_square_ang 252.34

PM7_COSMO_Volue_cubic_ang 299.31

PM7_Electron_Affinity_ev 0.14

PM7_Ionization_Energy_ev 9.618

PM7_Energy_Gap_ev 9.478

PM7_Global_Hardness_ev 4.739

PM7_Global_Softness_ev 0.21101498206372651

PM7_Chemical_Potential_ev -4.879

PM7_Electronigativity_ev 4.879

PM7_Back_Donation_Energy_ev -1.18475

PM7_Electrophilicity_ev 2.5115679468242247

OPENEYE_Name (3~{a}~{R},5~{S},8~{a}~{R},9~{a}~{R})-5,8~{a}-dimethyl-3-methylene-5,6,7,8,9,9~{a}-hexahydro-3~{a}~{H}-benzo[f]benzofuran-2-one

SMILES C1=C2C(CCCC2(CC3C1C(=C)C(=O)O3)C)C

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

InChI 1/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3

InChI_3D 1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1

AuxInfo 1/0/N:14,5,15,6,7,8,1,9,11,3,10,2,12,4,13,16,17/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;s6;s6;;s1s3;s2s7;s9s10;s2s8s9;s11;s13;d4;s4s12;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:2.6071,-.5099,0;1.744,-.0048,0;4.4389,-.3208,0;5.0282,.4889,0;4.7472,-1.2721,0;.0051,1.0096,0;;.8772,1.5129,0;2.6189,1.5014,0;3.4868,-.0107,0;.8671,-.5065,0;3.4876,.9907,0;1.7499,1.0008,0;1.5066,-1.2753,0;.8807,.5064,0;6.0282,.4882,0;4.4402,1.2993,0;2.6038,-1.0099,0;5.2362,-1.3764,0;4.4123,-1.6434,0;-.4876,.9245,0;-.1651,1.4798,0;-.1734,-.469,0;-.492,.0893,0;.5568,1.8967,0;1.2004,1.8944,0;2.2988,1.8855,0;2.9424,1.8826,0;3.537,-.5082,0;.5439,-.888,0;3.0535,.7426,0;1.891,-.9556,0;1.1222,-1.595,0;1.8263,-1.6597,0;1.1279,.0718,0;.6335,.941,0;.446,.2592,0;

Duplicates ChEBI2540

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2540.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2540.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2540.sdf

Formula	C₁₅H₂₀O₂
MW	232.32
InChIKey	PXOYOCNNSUAQNS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.2406
PSA	26.3
MR	67.954
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.94625
PM7_Total_Energy_ev	-2702.96781
PM7_Electronic_Energy_ev	-19734.02227
PM7_Dipole_Debye	4.80291
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.618
PM7_LUMO_Energy_ev	-0.14
PM7_COSMO_Area_square_ang	252.34
PM7_COSMO_Volue_cubic_ang	299.31
PM7_Electron_Affinity_ev	0.14
PM7_Ionization_Energy_ev	9.618
PM7_Energy_Gap_ev	9.478
PM7_Global_Hardness_ev	4.739
PM7_Global_Softness_ev	0.21101498206372651
PM7_Chemical_Potential_ev	-4.879
PM7_Electronigativity_ev	4.879
PM7_Back_Donation_Energy_ev	-1.18475
PM7_Electrophilicity_ev	2.5115679468242247
OPENEYE_Name	(3~{a}~{R},5~{S},8~{a}~{R},9~{a}~{R})-5,8~{a}-dimethyl-3-methylene-5,6,7,8,9,9~{a}-hexahydro-3~{a}~{H}-benzo[f]benzofuran-2-one
SMILES	C1=C2C(CCCC2(CC3C1C(=C)C(=O)O3)C)C
Canonical_SMILES	C[C@H]1CCC[C@]2(C1=C[C@H]1[C@@H](C2)OC(=O)C1=C)C
InChI	1/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3
InChI_3D	1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1
AuxInfo	1/0/N:14,5,15,6,7,8,1,9,11,3,10,2,12,4,13,16,17/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;;s6;s6;;s1s3;s2s7;s9s10;s2s8s9;s11;s13;d4;s4s12;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:2.6071,-.5099,0;1.744,-.0048,0;4.4389,-.3208,0;5.0282,.4889,0;4.7472,-1.2721,0;.0051,1.0096,0;;.8772,1.5129,0;2.6189,1.5014,0;3.4868,-.0107,0;.8671,-.5065,0;3.4876,.9907,0;1.7499,1.0008,0;1.5066,-1.2753,0;.8807,.5064,0;6.0282,.4882,0;4.4402,1.2993,0;2.6038,-1.0099,0;5.2362,-1.3764,0;4.4123,-1.6434,0;-.4876,.9245,0;-.1651,1.4798,0;-.1734,-.469,0;-.492,.0893,0;.5568,1.8967,0;1.2004,1.8944,0;2.2988,1.8855,0;2.9424,1.8826,0;3.537,-.5082,0;.5439,-.888,0;3.0535,.7426,0;1.891,-.9556,0;1.1222,-1.595,0;1.8263,-1.6597,0;1.1279,.0718,0;.6335,.941,0;.446,.2592,0;
Duplicates	ChEBI2540
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2540.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2540.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2540.sdf