CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4818 (1984)

Formula C₁₅H₂₂O₂

MW 234.34

InChIKey AEQDXSFIHGWHDV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 41

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 3.25

logP 3.4646

PSA 26.3

MR 68.428

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.961

PM7_Total_Energy_ev -2730.76916

PM7_Electronic_Energy_ev -20481.57513

PM7_Dipole_Debye 5.82224

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.958

PM7_LUMO_Energy_ev -0.13

PM7_COSMO_Area_square_ang 253.38

PM7_COSMO_Volue_cubic_ang 304.08

PM7_Electron_Affinity_ev 0.13

PM7_Ionization_Energy_ev 9.958

PM7_Energy_Gap_ev 9.828

PM7_Global_Hardness_ev 4.914

PM7_Global_Softness_ev 0.2035002035002035

PM7_Chemical_Potential_ev -5.044

PM7_Electronigativity_ev 5.044

PM7_Back_Donation_Energy_ev -1.2285

PM7_Electrophilicity_ev 2.5887195767195768

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

SMILES C1(=C2CC3(C(CCCC3C)CC2OC1=O)C)C

Canonical_SMILES O=C1O[C@@H]2C(=C1C)C[C@]1([C@@H](C2)CCC[C@@H]1C)C

InChI 1/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h9,11,13H,4-8H2,1-3H3

InChI_3D 1S/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h9,11,13H,4-8H2,1-3H3/t9-,11+,13-,15+/m0/s1

AuxInfo 1/0/N:14,13,15,5,7,6,8,4,11,1,10,2,9,3,12,16,17/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;s5;;s2s8;s6s8;s7;s4s10s11;s1;s11;s12;d3;s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:4.4389,-.3208,0;3.4868,-.0107,0;5.0282,.4889,0;2.6071,-.5099,0;.0051,1.0096,0;.8772,1.5129,0;;2.6189,1.5014,0;3.4876,.9907,0;1.7499,1.0008,0;.8671,-.5065,0;1.744,-.0048,0;4.7472,-1.2721,0;1.9862,-1.8519,0;2.6129,.4901,0;6.0282,.4882,0;4.4402,1.2993,0;2.9258,-.8951,0;2.2833,-.8909,0;-.4876,.9245,0;-.1651,1.4798,0;.5568,1.8967,0;1.2004,1.8944,0;-.1734,-.469,0;-.492,.0893,0;2.2988,1.8855,0;2.9424,1.8826,0;3.542,1.4877,0;1.3153,.7536,0;.5439,-.888,0;5.2228,-1.1179,0;4.2715,-1.4262,0;4.9013,-1.7477,0;1.6018,-2.1717,0;2.3706,-1.5322,0;2.3059,-2.2363,0;2.3655,.9246,0;2.8604,.0556,0;3.0474,.7376,0;

Duplicates ChEBI4818

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4818.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4818.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4818.sdf

Formula	C₁₅H₂₂O₂
MW	234.34
InChIKey	AEQDXSFIHGWHDV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	41
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	3.25
logP	3.4646
PSA	26.3
MR	68.428
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.961
PM7_Total_Energy_ev	-2730.76916
PM7_Electronic_Energy_ev	-20481.57513
PM7_Dipole_Debye	5.82224
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.958
PM7_LUMO_Energy_ev	-0.13
PM7_COSMO_Area_square_ang	253.38
PM7_COSMO_Volue_cubic_ang	304.08
PM7_Electron_Affinity_ev	0.13
PM7_Ionization_Energy_ev	9.958
PM7_Energy_Gap_ev	9.828
PM7_Global_Hardness_ev	4.914
PM7_Global_Softness_ev	0.2035002035002035
PM7_Chemical_Potential_ev	-5.044
PM7_Electronigativity_ev	5.044
PM7_Back_Donation_Energy_ev	-1.2285
PM7_Electrophilicity_ev	2.5887195767195768
OPENEYE_Name	(4~{a}~{R},5~{S},8~{a}~{R},9~{a}~{S})-3,4~{a},5-trimethyl-4,5,6,7,8,8~{a},9,9~{a}-octahydrobenzo[f]benzofuran-2-one
SMILES	C1(=C2CC3(C(CCCC3C)CC2OC1=O)C)C
Canonical_SMILES	O=C1O[C@@H]2C(=C1C)C[C@]1([C@@H](C2)CCC[C@@H]1C)C
InChI	1/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h9,11,13H,4-8H2,1-3H3
InChI_3D	1S/C15H22O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h9,11,13H,4-8H2,1-3H3/t9-,11+,13-,15+/m0/s1
AuxInfo	1/0/N:14,13,15,5,7,6,8,4,11,1,10,2,9,3,12,16,17/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;s5;;s2s8;s6s8;s7;s4s10s11;s1;s11;s12;d3;s3s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:4.4389,-.3208,0;3.4868,-.0107,0;5.0282,.4889,0;2.6071,-.5099,0;.0051,1.0096,0;.8772,1.5129,0;;2.6189,1.5014,0;3.4876,.9907,0;1.7499,1.0008,0;.8671,-.5065,0;1.744,-.0048,0;4.7472,-1.2721,0;1.9862,-1.8519,0;2.6129,.4901,0;6.0282,.4882,0;4.4402,1.2993,0;2.9258,-.8951,0;2.2833,-.8909,0;-.4876,.9245,0;-.1651,1.4798,0;.5568,1.8967,0;1.2004,1.8944,0;-.1734,-.469,0;-.492,.0893,0;2.2988,1.8855,0;2.9424,1.8826,0;3.542,1.4877,0;1.3153,.7536,0;.5439,-.888,0;5.2228,-1.1179,0;4.2715,-1.4262,0;4.9013,-1.7477,0;1.6018,-2.1717,0;2.3706,-1.5322,0;2.3059,-2.2363,0;2.3655,.9246,0;2.8604,.0556,0;3.0474,.7376,0;
Duplicates	ChEBI4818
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4818.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4818.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4818.sdf