CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192145 (105806)

Formula C₁₅H₂₀O₂

MW 232.32

InChIKey OTDVFDVEFZSECW-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 3

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 2.19

logP 3.3847

PSA 26.3

MR 67.954

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.68478

PM7_Total_Energy_ev -2703.04984

PM7_Electronic_Energy_ev -19586.89263

PM7_Dipole_Debye 5.01709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev -0.189

PM7_COSMO_Area_square_ang 257.1

PM7_COSMO_Volue_cubic_ang 298.24

PM7_Electron_Affinity_ev 0.189

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 8.945

PM7_Global_Hardness_ev 4.4725

PM7_Global_Softness_ev 0.22358859698155395

PM7_Chemical_Potential_ev -4.6615

PM7_Electronigativity_ev 4.6615

PM7_Back_Donation_Energy_ev -1.118125

PM7_Electrophilicity_ev 2.429243404136389

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

SMILES C12=C(CCCC1(CC3C(C2)C(=C)C(=O)O3)C)C

Canonical_SMILES CC1=C2C[C@H]3[C@@H](C[C@]2(CCC1)C)OC(=O)C3=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,2,4-8H2,1,3H3

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

AuxInfo 1/0/N:14,5,15,8,7,9,6,10,2,3,11,1,12,4,13,16,17/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;s1;s2;s7;s8;;s3s6;s10s11;s1s9s10;s2;s13;d4;s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:1.744,-.0048,0;.8671,-.5065,0;4.4389,-.3208,0;5.0282,.4889,0;4.9784,-1.9856,0;2.6071,-.5099,0;;.0051,1.0096,0;.8772,1.5129,0;2.6189,1.5014,0;3.4868,-.0107,0;3.4876,.9907,0;1.7499,1.0008,0;.8626,-1.5065,0;.8807,.5064,0;6.0282,.4882,0;4.4402,1.2993,0;5.4674,-2.0899,0;4.6436,-2.3569,0;2.9258,-.8951,0;2.2833,-.8909,0;-.1734,-.469,0;-.492,.0893,0;-.4876,.9245,0;-.1651,1.4798,0;.5568,1.8967,0;1.2004,1.8944,0;2.2988,1.8855,0;2.9424,1.8826,0;3.0548,.2411,0;3.542,1.4877,0;.3626,-1.5042,0;1.3626,-1.5087,0;.8604,-2.0065,0;1.1279,.0718,0;.6335,.941,0;.446,.2592,0;

Duplicates ChEBI192145

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192145.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192145.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192145.sdf

Formula	C₁₅H₂₀O₂
MW	232.32
InChIKey	OTDVFDVEFZSECW-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	3
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	2.19
logP	3.3847
PSA	26.3
MR	67.954
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.68478
PM7_Total_Energy_ev	-2703.04984
PM7_Electronic_Energy_ev	-19586.89263
PM7_Dipole_Debye	5.01709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	-0.189
PM7_COSMO_Area_square_ang	257.1
PM7_COSMO_Volue_cubic_ang	298.24
PM7_Electron_Affinity_ev	0.189
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	8.945
PM7_Global_Hardness_ev	4.4725
PM7_Global_Softness_ev	0.22358859698155395
PM7_Chemical_Potential_ev	-4.6615
PM7_Electronigativity_ev	4.6615
PM7_Back_Donation_Energy_ev	-1.118125
PM7_Electrophilicity_ev	2.429243404136389
OPENEYE_Name	(3~{a}~{R},8~{a}~{R},9~{a}~{R})-5,8~{a}-dimethyl-3-methylene-4,6,7,8,9,9~{a}-hexahydro-3~{a}~{H}-benzo[f]benzofuran-2-one
SMILES	C12=C(CCCC1(CC3C(C2)C(=C)C(=O)O3)C)C
Canonical_SMILES	CC1=C2C[C@H]3[C@@H](C[C@]2(CCC1)C)OC(=O)C3=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,2,4-8H2,1,3H3
InChI_3D	1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h11,13H,2,4-8H2,1,3H3/t11-,13-,15-/m1/s1
AuxInfo	1/0/N:14,5,15,8,7,9,6,10,2,3,11,1,12,4,13,16,17/rA:37cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;s1;s2;s7;s8;;s3s6;s10s11;s1s9s10;s2;s13;d4;s4s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:1.744,-.0048,0;.8671,-.5065,0;4.4389,-.3208,0;5.0282,.4889,0;4.9784,-1.9856,0;2.6071,-.5099,0;;.0051,1.0096,0;.8772,1.5129,0;2.6189,1.5014,0;3.4868,-.0107,0;3.4876,.9907,0;1.7499,1.0008,0;.8626,-1.5065,0;.8807,.5064,0;6.0282,.4882,0;4.4402,1.2993,0;5.4674,-2.0899,0;4.6436,-2.3569,0;2.9258,-.8951,0;2.2833,-.8909,0;-.1734,-.469,0;-.492,.0893,0;-.4876,.9245,0;-.1651,1.4798,0;.5568,1.8967,0;1.2004,1.8944,0;2.2988,1.8855,0;2.9424,1.8826,0;3.0548,.2411,0;3.542,1.4877,0;.3626,-1.5042,0;1.3626,-1.5087,0;.8604,-2.0065,0;1.1279,.0718,0;.6335,.941,0;.446,.2592,0;
Duplicates	ChEBI192145
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192145.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192145.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192145.sdf