CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36506 (11866)

Formula C₂₀H₃₄O

MW 290.49

InChIKey XKTUNHQVVRTGNO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 5.88

logP 5.2901

PSA 9.23

MR 90.363

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.23226

PM7_Total_Energy_ev -3212.33588

PM7_Electronic_Energy_ev -30351.87277

PM7_Dipole_Debye 1.41232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev 2.647

PM7_COSMO_Area_square_ang 307.07

PM7_COSMO_Volue_cubic_ang 394.46

PM7_Electron_Affinity_ev -2.647

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 12.005

PM7_Global_Hardness_ev 6.0025

PM7_Global_Softness_ev 0.1665972511453561

PM7_Chemical_Potential_ev -3.3555

PM7_Electronigativity_ev 3.3555

PM7_Back_Donation_Energy_ev -1.500625

PM7_Electrophilicity_ev 0.9378908996251561

OPENEYE_Name (1~{R},2~{S},6~{R},7~{S},9~{R},13~{S},14~{S},17~{S})-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecane

SMILES C1CC(C2CC3C4(C(C2(C1)C)CCC(C4CCO3)C)C)C

Canonical_SMILES C[C@@H]1CCC[C@]2([C@H]1C[C@H]1OCC[C@@H]3[C@]1([C@@H]2CC[C@@H]3C)C)C

InChI 1/C20H34O/c1-13-6-5-10-19(3)16(13)12-18-20(4)15(9-11-21-18)14(2)7-8-17(19)20/h13-18H,5-12H2,1-4H3

InChI_3D 1S/C20H34O/c1-13-6-5-10-19(3)16(13)12-18-20(4)15(9-11-21-18)14(2)7-8-17(19)20/h13-18H,5-12H2,1-4H3/t13-,14+,15+,16+,17-,18-,19+,20+/m1/s1

AuxInfo 1/0/N:18,17,19,20,1,3,4,2,6,5,8,7,13,12,10,11,9,14,15,16,21/rA:55cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;;;s6;s2;s6;s7;s4s10;s3s11;s7;s5s9s11;s9s10s14;s12;s13;s15;s16;s8s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.0014,1.0126,0;2.604,2.5267,0;;3.473,3.0368,0;.8727,1.5179,0;5.2458,1.0402,0;2.6248,-.4979,0;5.2552,.0208,0;2.6179,1.524,0;4.3547,1.5371,0;1.7493,.005,0;4.3484,2.5419,0;.8749,-.5054,0;3.4985,.0102,0;1.7483,1.0172,0;3.4933,1.0293,0;6.074,2.2504,0;-.2481,-1.8476,0;.8836,.515,0;3.4842,2.0293,0;4.3788,-.4915,0;-.491,.9259,0;-.17,1.4823,0;2.1126,2.4341,0;2.4286,2.9949,0;-.1713,-.4697,0;-.4923,.0873,0;3.1486,3.4173,0;3.7911,3.4225,0;.5503,1.9001,0;1.1928,1.902,0;5.4107,1.5122,0;5.7391,.9589,0;2.9473,-.88,0;2.3044,-.8817,0;5.7469,.1115,0;5.4293,-.4479,0;2.6212,1.024,0;4.3607,1.0371,0;2.1819,.2557,0;4.5156,3.0131,0;1.1975,-.8874,0;3.9302,.2625,0;6.1572,2.7434,0;5.9907,1.7574,0;6.567,2.1672,0;.1354,-2.1684,0;-.6315,-1.5267,0;-.5689,-2.2311,0;1.1347,.0826,0;.6325,.9473,0;.4512,.2639,0;2.9842,2.0247,0;3.9841,2.0338,0;3.4796,2.5292,0;

Duplicates ChEBI36506

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36506.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36506.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36506.sdf

Formula	C₂₀H₃₄O
MW	290.49
InChIKey	XKTUNHQVVRTGNO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	5.88
logP	5.2901
PSA	9.23
MR	90.363
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.23226
PM7_Total_Energy_ev	-3212.33588
PM7_Electronic_Energy_ev	-30351.87277
PM7_Dipole_Debye	1.41232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	2.647
PM7_COSMO_Area_square_ang	307.07
PM7_COSMO_Volue_cubic_ang	394.46
PM7_Electron_Affinity_ev	-2.647
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	12.005
PM7_Global_Hardness_ev	6.0025
PM7_Global_Softness_ev	0.1665972511453561
PM7_Chemical_Potential_ev	-3.3555
PM7_Electronigativity_ev	3.3555
PM7_Back_Donation_Energy_ev	-1.500625
PM7_Electrophilicity_ev	0.9378908996251561
OPENEYE_Name	(1~{R},2~{S},6~{R},7~{S},9~{R},13~{S},14~{S},17~{S})-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadecane
SMILES	C1CC(C2CC3C4(C(C2(C1)C)CCC(C4CCO3)C)C)C
Canonical_SMILES	C[C@@H]1CCC[C@]2([C@H]1C[C@H]1OCC[C@@H]3[C@]1([C@@H]2CC[C@@H]3C)C)C
InChI	1/C20H34O/c1-13-6-5-10-19(3)16(13)12-18-20(4)15(9-11-21-18)14(2)7-8-17(19)20/h13-18H,5-12H2,1-4H3
InChI_3D	1S/C20H34O/c1-13-6-5-10-19(3)16(13)12-18-20(4)15(9-11-21-18)14(2)7-8-17(19)20/h13-18H,5-12H2,1-4H3/t13-,14+,15+,16+,17-,18-,19+,20+/m1/s1
AuxInfo	1/0/N:18,17,19,20,1,3,4,2,6,5,8,7,13,12,10,11,9,14,15,16,21/rA:55cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;;;s6;s2;s6;s7;s4s10;s3s11;s7;s5s9s11;s9s10s14;s12;s13;s15;s16;s8s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:.0014,1.0126,0;2.604,2.5267,0;;3.473,3.0368,0;.8727,1.5179,0;5.2458,1.0402,0;2.6248,-.4979,0;5.2552,.0208,0;2.6179,1.524,0;4.3547,1.5371,0;1.7493,.005,0;4.3484,2.5419,0;.8749,-.5054,0;3.4985,.0102,0;1.7483,1.0172,0;3.4933,1.0293,0;6.074,2.2504,0;-.2481,-1.8476,0;.8836,.515,0;3.4842,2.0293,0;4.3788,-.4915,0;-.491,.9259,0;-.17,1.4823,0;2.1126,2.4341,0;2.4286,2.9949,0;-.1713,-.4697,0;-.4923,.0873,0;3.1486,3.4173,0;3.7911,3.4225,0;.5503,1.9001,0;1.1928,1.902,0;5.4107,1.5122,0;5.7391,.9589,0;2.9473,-.88,0;2.3044,-.8817,0;5.7469,.1115,0;5.4293,-.4479,0;2.6212,1.024,0;4.3607,1.0371,0;2.1819,.2557,0;4.5156,3.0131,0;1.1975,-.8874,0;3.9302,.2625,0;6.1572,2.7434,0;5.9907,1.7574,0;6.567,2.1672,0;.1354,-2.1684,0;-.6315,-1.5267,0;-.5689,-2.2311,0;1.1347,.0826,0;.6325,.9473,0;.4512,.2639,0;2.9842,2.0247,0;3.9841,2.0338,0;3.4796,2.5292,0;
Duplicates	ChEBI36506
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36506.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36506.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36506.sdf