CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5981 (2600)

Formula C₁₅H₂₀O₂

MW 232.32

InChIKey CVUANYCQTOGILD-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 2.95

logP 3.2406

PSA 26.3

MR 67.954

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.662

PM7_Total_Energy_ev -2702.78402

PM7_Electronic_Energy_ev -19706.47967

PM7_Dipole_Debye 4.96252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.765

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 254.63

PM7_COSMO_Volue_cubic_ang 300.31

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 9.765

PM7_Energy_Gap_ev 9.544

PM7_Global_Hardness_ev 4.772

PM7_Global_Softness_ev 0.20955574182732606

PM7_Chemical_Potential_ev -4.993

PM7_Electronigativity_ev 4.993

PM7_Back_Donation_Energy_ev -1.193

PM7_Electrophilicity_ev 2.6121174559932943

OPENEYE_Name (3~{a}~{R},4~{a}~{S},8~{a}~{R},9~{a}~{R})-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)CCCC3(C2)C

Canonical_SMILES O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1[C@](C2)(C)CCCC1=C

InChI 1/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3

InChI_3D 1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1

AuxInfo 1/0/N:5,4,15,7,6,8,9,10,3,1,11,12,13,2,14,16,17/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s3;s6;s7;;;s1s9;s3s9;s10s11;s8s10s12;s14;d2;s2s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s15;s15;/rC:4.4389,-.3208,0;5.0282,.4889,0;.8671,-.5065,0;4.7472,-1.2721,0;.8626,-1.5065,0;;.0051,1.0096,0;.8772,1.5129,0;2.6071,-.5099,0;2.6189,1.5014,0;3.4868,-.0107,0;1.744,-.0048,0;3.4876,.9907,0;1.7499,1.0008,0;.8807,.5064,0;6.0282,.4882,0;4.4402,1.2993,0;5.2362,-1.3764,0;4.4123,-1.6434,0;1.2945,-1.7584,0;.4285,-1.7545,0;-.1734,-.469,0;-.492,.0893,0;-.4876,.9245,0;-.1651,1.4798,0;.5568,1.8967,0;1.2004,1.8944,0;2.9258,-.8951,0;2.2833,-.8909,0;2.2988,1.8855,0;2.9424,1.8826,0;3.0548,.2411,0;2.1785,.2427,0;3.542,1.4877,0;.6335,.941,0;1.1279,.0718,0;.446,.2592,0;

Duplicates ChEBI5981

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5981.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5981.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5981.sdf

Formula	C₁₅H₂₀O₂
MW	232.32
InChIKey	CVUANYCQTOGILD-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	2.95
logP	3.2406
PSA	26.3
MR	67.954
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.662
PM7_Total_Energy_ev	-2702.78402
PM7_Electronic_Energy_ev	-19706.47967
PM7_Dipole_Debye	4.96252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.765
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	254.63
PM7_COSMO_Volue_cubic_ang	300.31
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	9.765
PM7_Energy_Gap_ev	9.544
PM7_Global_Hardness_ev	4.772
PM7_Global_Softness_ev	0.20955574182732606
PM7_Chemical_Potential_ev	-4.993
PM7_Electronigativity_ev	4.993
PM7_Back_Donation_Energy_ev	-1.193
PM7_Electrophilicity_ev	2.6121174559932943
OPENEYE_Name	(3~{a}~{R},4~{a}~{S},8~{a}~{R},9~{a}~{R})-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)CCCC3(C2)C
Canonical_SMILES	O=C1O[C@H]2[C@@H](C1=C)C[C@@H]1[C@](C2)(C)CCCC1=C
InChI	1/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3
InChI_3D	1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11-13H,1-2,4-8H2,3H3/t11-,12+,13-,15-/m1/s1
AuxInfo	1/0/N:5,4,15,7,6,8,9,10,3,1,11,12,13,2,14,16,17/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:s1;;d1;d3;s3;s6;s7;;;s1s9;s3s9;s10s11;s8s10s12;s14;d2;s2s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s15;s15;s15;/rC:4.4389,-.3208,0;5.0282,.4889,0;.8671,-.5065,0;4.7472,-1.2721,0;.8626,-1.5065,0;;.0051,1.0096,0;.8772,1.5129,0;2.6071,-.5099,0;2.6189,1.5014,0;3.4868,-.0107,0;1.744,-.0048,0;3.4876,.9907,0;1.7499,1.0008,0;.8807,.5064,0;6.0282,.4882,0;4.4402,1.2993,0;5.2362,-1.3764,0;4.4123,-1.6434,0;1.2945,-1.7584,0;.4285,-1.7545,0;-.1734,-.469,0;-.492,.0893,0;-.4876,.9245,0;-.1651,1.4798,0;.5568,1.8967,0;1.2004,1.8944,0;2.9258,-.8951,0;2.2833,-.8909,0;2.2988,1.8855,0;2.9424,1.8826,0;3.0548,.2411,0;2.1785,.2427,0;3.542,1.4877,0;.6335,.941,0;1.1279,.0718,0;.446,.2592,0;
Duplicates	ChEBI5981
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5981.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5981.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5981.sdf