CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191639 (105415)

Formula C₂₀H₂₈O₃

MW 316.44

InChIKey DDJITDJHDCLHOK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.17

logP 4.617

PSA 39.44

MR 92.42

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.08538

PM7_Total_Energy_ev -3720.85162

PM7_Electronic_Energy_ev -30786.49284

PM7_Dipole_Debye 2.84324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.669

PM7_LUMO_Energy_ev 0.226

PM7_COSMO_Area_square_ang 349.86

PM7_COSMO_Volue_cubic_ang 412.56

PM7_Electron_Affinity_ev -0.226

PM7_Ionization_Energy_ev 8.669

PM7_Energy_Gap_ev 8.895

PM7_Global_Hardness_ev 4.4475

PM7_Global_Softness_ev 0.22484541877459246

PM7_Chemical_Potential_ev -4.2215

PM7_Electronigativity_ev 4.2215

PM7_Back_Donation_Energy_ev -1.111875

PM7_Electrophilicity_ev 2.0034921023046657

OPENEYE_Name [(4~{a}~{R},5~{S},7~{R},8~{a}~{R})-3,4~{a},5-trimethyl-5,6,7,8,8~{a},9-hexahydro-4~{H}-benzo[f]benzofuran-7-yl] (~{Z})-2-methylbut-2-enoate

SMILES c1c(c2c(o1)CC3CC(CC(C3(C2)C)C)OC(=O)C(=CC)C)C

Canonical_SMILES C/C=C(/C(=O)O[C@@H]1C[C@H](C)[C@@]2([C@H](C1)Cc1c(C2)c(co1)C)C)C

InChI 1/C20H28O3/c1-6-12(2)19(21)23-16-7-14(4)20(5)10-17-13(3)11-22-18(17)9-15(20)8-16/h6,11,14-16H,7-10H2,1-5H3

InChI_3D 1S/C20H28O3/c1-6-12(2)19(21)23-16-7-14(4)20(5)10-17-13(3)11-22-18(17)9-15(20)8-16/h6,11,14-16H,7-10H2,1-5H3/b12-6-/t14-,15+,16+,20+/m0/s1

AuxInfo 1/0/N:17,18,16,19,20,5,11,10,9,8,1,6,3,13,12,14,2,4,7,15,21,22,23/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;w5;s6;s2;s4;;;s9s10;s11;s10s11;s8s12s13;s3;s5;s6;s13;s15;d7;s1s4;s7s14;s1;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:5.0282,.4889,0;3.4868,-.0107,0;4.4389,-.3208,0;3.4876,.9907,0;-3.3952,-1.3357,0;-3.05,-.3972,0;-2.0646,-.2269,0;2.6071,-.5099,0;2.6189,1.5014,0;.8772,1.5129,0;;1.7499,1.0008,0;.8671,-.5065,0;.0051,1.0096,0;1.744,-.0048,0;4.7472,-1.2721,0;-2.7551,-2.1039,0;-3.6901,.3711,0;1.5066,-1.2753,0;.8804,.4994,0;-1.4244,-.9951,0;4.4402,1.2993,0;-1.7193,.7116,0;5.5282,.4885,0;-3.8879,-1.4208,0;2.9258,-.8951,0;2.2833,-.8909,0;2.2988,1.8855,0;2.9424,1.8826,0;.5568,1.8967,0;1.2004,1.8944,0;-.1734,-.469,0;-.492,.0893,0;2.1821,.7493,0;.5439,-.888,0;-.1651,1.4798,0;5.2228,-1.1179,0;4.2715,-1.4262,0;4.9013,-1.7477,0;-2.3709,-1.7838,0;-3.1392,-2.424,0;-2.435,-2.488,0;-3.306,.6912,0;-4.0743,.051,0;-4.0102,.7552,0;1.891,-.9556,0;1.1222,-1.595,0;1.8263,-1.6597,0;.6283,.0677,0;1.1326,.9312,0;.4486,.7516,0;

Duplicates ChEBI191639

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191639.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191639.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191639.sdf

Formula	C₂₀H₂₈O₃
MW	316.44
InChIKey	DDJITDJHDCLHOK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.17
logP	4.617
PSA	39.44
MR	92.42
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.08538
PM7_Total_Energy_ev	-3720.85162
PM7_Electronic_Energy_ev	-30786.49284
PM7_Dipole_Debye	2.84324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.669
PM7_LUMO_Energy_ev	0.226
PM7_COSMO_Area_square_ang	349.86
PM7_COSMO_Volue_cubic_ang	412.56
PM7_Electron_Affinity_ev	-0.226
PM7_Ionization_Energy_ev	8.669
PM7_Energy_Gap_ev	8.895
PM7_Global_Hardness_ev	4.4475
PM7_Global_Softness_ev	0.22484541877459246
PM7_Chemical_Potential_ev	-4.2215
PM7_Electronigativity_ev	4.2215
PM7_Back_Donation_Energy_ev	-1.111875
PM7_Electrophilicity_ev	2.0034921023046657
OPENEYE_Name	[(4~{a}~{R},5~{S},7~{R},8~{a}~{R})-3,4~{a},5-trimethyl-5,6,7,8,8~{a},9-hexahydro-4~{H}-benzo[f]benzofuran-7-yl] (~{Z})-2-methylbut-2-enoate
SMILES	c1c(c2c(o1)CC3CC(CC(C3(C2)C)C)OC(=O)C(=CC)C)C
Canonical_SMILES	C/C=C(/C(=O)O[C@@H]1C[C@H](C)[C@@]2([C@H](C1)Cc1c(C2)c(co1)C)C)C
InChI	1/C20H28O3/c1-6-12(2)19(21)23-16-7-14(4)20(5)10-17-13(3)11-22-18(17)9-15(20)8-16/h6,11,14-16H,7-10H2,1-5H3
InChI_3D	1S/C20H28O3/c1-6-12(2)19(21)23-16-7-14(4)20(5)10-17-13(3)11-22-18(17)9-15(20)8-16/h6,11,14-16H,7-10H2,1-5H3/b12-6-/t14-,15+,16+,20+/m0/s1
AuxInfo	1/0/N:17,18,16,19,20,5,11,10,9,8,1,6,3,13,12,14,2,4,7,15,21,22,23/rA:51cCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;w5;s6;s2;s4;;;s9s10;s11;s10s11;s8s12s13;s3;s5;s6;s13;s15;d7;s1s4;s7s14;s1;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:5.0282,.4889,0;3.4868,-.0107,0;4.4389,-.3208,0;3.4876,.9907,0;-3.3952,-1.3357,0;-3.05,-.3972,0;-2.0646,-.2269,0;2.6071,-.5099,0;2.6189,1.5014,0;.8772,1.5129,0;;1.7499,1.0008,0;.8671,-.5065,0;.0051,1.0096,0;1.744,-.0048,0;4.7472,-1.2721,0;-2.7551,-2.1039,0;-3.6901,.3711,0;1.5066,-1.2753,0;.8804,.4994,0;-1.4244,-.9951,0;4.4402,1.2993,0;-1.7193,.7116,0;5.5282,.4885,0;-3.8879,-1.4208,0;2.9258,-.8951,0;2.2833,-.8909,0;2.2988,1.8855,0;2.9424,1.8826,0;.5568,1.8967,0;1.2004,1.8944,0;-.1734,-.469,0;-.492,.0893,0;2.1821,.7493,0;.5439,-.888,0;-.1651,1.4798,0;5.2228,-1.1179,0;4.2715,-1.4262,0;4.9013,-1.7477,0;-2.3709,-1.7838,0;-3.1392,-2.424,0;-2.435,-2.488,0;-3.306,.6912,0;-4.0743,.051,0;-4.0102,.7552,0;1.891,-.9556,0;1.1222,-1.595,0;1.8263,-1.6597,0;.6283,.0677,0;1.1326,.9312,0;.4486,.7516,0;
Duplicates	ChEBI191639
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191639.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191639.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191639.sdf