CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191724 (105484)

Formula C₁₅H₂₂O₂

MW 234.34

InChIKey YYJRTJYCOMIDIC-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 5

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 3.04

logP 3.3205

PSA 26.3

MR 68.428

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.29903

PM7_Total_Energy_ev -2730.62822

PM7_Electronic_Energy_ev -20482.58034

PM7_Dipole_Debye 4.98406

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.749

PM7_LUMO_Energy_ev 1.108

PM7_COSMO_Area_square_ang 256.26

PM7_COSMO_Volue_cubic_ang 306.28

PM7_Electron_Affinity_ev -1.108

PM7_Ionization_Energy_ev 9.749

PM7_Energy_Gap_ev 10.857

PM7_Global_Hardness_ev 5.4285

PM7_Global_Softness_ev 0.184212950170397

PM7_Chemical_Potential_ev -4.3205

PM7_Electronigativity_ev 4.3205

PM7_Back_Donation_Energy_ev -1.357125

PM7_Electrophilicity_ev 1.7193258036289951

OPENEYE_Name (3~{S},3~{a}~{R},4~{a}~{S},8~{a}~{R},9~{a}~{R})-3,8~{a}-dimethyl-5-methylene-3~{a},4,4~{a},6,7,8,9,9~{a}-octahydro-3~{H}-benzo[f]benzofuran-2-one

SMILES C1(=C)CCCC2(C1CC3C(C(=O)OC3C2)C)C

Canonical_SMILES C=C1CCC[C@]2([C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1C)C

InChI 1/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3

InChI_3D 1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3/t10-,11+,12-,13+,15+/m0/s1

AuxInfo 1/0/N:3,14,15,5,4,6,7,8,1,10,11,9,12,2,13,16,17/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s4;s5;;;s1s7;s2;s7s10;s8s11;s6s8s9;s10;s13;d2;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:.8671,-.5065,0;5.0282,.4889,0;.8626,-1.5065,0;;.0051,1.0096,0;.8772,1.5129,0;2.6071,-.5099,0;2.6189,1.5014,0;1.744,-.0048,0;4.4389,-.3208,0;3.4868,-.0107,0;3.4876,.9907,0;1.7499,1.0008,0;5.9538,-1.197,0;.8807,.5064,0;6.0282,.4882,0;4.4402,1.2993,0;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;2.1785,.2427,0;4.2352,-.7774,0;3.0548,.2411,0;3.542,1.4877,0;6.2041,-.7642,0;5.7034,-1.6298,0;6.3866,-1.4473,0;.6335,.941,0;.446,.2592,0;1.1279,.0718,0;

Duplicates ChEBI191724

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191724.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191724.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191724.sdf

Formula	C₁₅H₂₂O₂
MW	234.34
InChIKey	YYJRTJYCOMIDIC-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	5
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	3.04
logP	3.3205
PSA	26.3
MR	68.428
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.29903
PM7_Total_Energy_ev	-2730.62822
PM7_Electronic_Energy_ev	-20482.58034
PM7_Dipole_Debye	4.98406
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.749
PM7_LUMO_Energy_ev	1.108
PM7_COSMO_Area_square_ang	256.26
PM7_COSMO_Volue_cubic_ang	306.28
PM7_Electron_Affinity_ev	-1.108
PM7_Ionization_Energy_ev	9.749
PM7_Energy_Gap_ev	10.857
PM7_Global_Hardness_ev	5.4285
PM7_Global_Softness_ev	0.184212950170397
PM7_Chemical_Potential_ev	-4.3205
PM7_Electronigativity_ev	4.3205
PM7_Back_Donation_Energy_ev	-1.357125
PM7_Electrophilicity_ev	1.7193258036289951
OPENEYE_Name	(3~{S},3~{a}~{R},4~{a}~{S},8~{a}~{R},9~{a}~{R})-3,8~{a}-dimethyl-5-methylene-3~{a},4,4~{a},6,7,8,9,9~{a}-octahydro-3~{H}-benzo[f]benzofuran-2-one
SMILES	C1(=C)CCCC2(C1CC3C(C(=O)OC3C2)C)C
Canonical_SMILES	C=C1CCC[C@]2([C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1C)C
InChI	1/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3
InChI_3D	1S/C15H22O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h10-13H,1,4-8H2,2-3H3/t10-,11+,12-,13+,15+/m0/s1
AuxInfo	1/0/N:3,14,15,5,4,6,7,8,1,10,11,9,12,2,13,16,17/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s4;s5;;;s1s7;s2;s7s10;s8s11;s6s8s9;s10;s13;d2;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:.8671,-.5065,0;5.0282,.4889,0;.8626,-1.5065,0;;.0051,1.0096,0;.8772,1.5129,0;2.6071,-.5099,0;2.6189,1.5014,0;1.744,-.0048,0;4.4389,-.3208,0;3.4868,-.0107,0;3.4876,.9907,0;1.7499,1.0008,0;5.9538,-1.197,0;.8807,.5064,0;6.0282,.4882,0;4.4402,1.2993,0;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;2.1785,.2427,0;4.2352,-.7774,0;3.0548,.2411,0;3.542,1.4877,0;6.2041,-.7642,0;5.7034,-1.6298,0;6.3866,-1.4473,0;.6335,.941,0;.446,.2592,0;1.1279,.0718,0;
Duplicates	ChEBI191724
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191724.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191724.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191724.sdf