CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179067_s0 (95118)

Formula C₃₂H₅₂O₂

MW 468.76

InChIKey IKRLOJLDFINHCU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 9

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 1

XLogP3 0

XLogP 8.87

logP 8.7397

PSA 26.3

MR 144.879

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.2097

PM7_Total_Energy_ev -5225.02204

PM7_Electronic_Energy_ev -60606.40936

PM7_Dipole_Debye 1.99741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.64

PM7_LUMO_Energy_ev 1.185

PM7_COSMO_Area_square_ang 463.51

PM7_COSMO_Volue_cubic_ang 641.42

PM7_Electron_Affinity_ev -1.185

PM7_Ionization_Energy_ev 8.64

PM7_Energy_Gap_ev 9.825

PM7_Global_Hardness_ev 4.9125

PM7_Global_Softness_ev 0.2035623409669211

PM7_Chemical_Potential_ev -3.7275

PM7_Electronigativity_ev 3.7275

PM7_Back_Donation_Energy_ev -1.228125

PM7_Electrophilicity_ev 1.4141736641221374

OPENEYE_Name [(3~{S},4~{a}~{S},6~{a}~{R},6~{b}~{S},8~{a}~{R},11~{R},12~{S},14~{a}~{R},14~{b}~{R})-4,4,6~{a},6~{b},8~{a},11,12,14~{b}-octamethyl-2,3,4~{a},5,6,7,8,9,10,11,12,13,14,14~{a}-tetradecahydro-1~{H}-picen-3-yl] acetate

SMILES C12=C3C(C(CCC3(CCC1(C4(CCC5C(C4CC2)(CCC(C5(C)C)OC(=O)C)C)C)C)C)C)C

Canonical_SMILES CC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CCC2=C3[C@@H](C)[C@H](C)CC[C@@]3(CC[C@@]12C)C)C)C

InChI 1/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h20-21,24-26H,10-19H2,1-9H3

InChI_3D 1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h20-21,24-26H,10-19H2,1-9H3/t20-,21+,24-,25-,26+,29-,30+,31-,32-/m1/s1

AuxInfo 1/0/N:26,25,24,31,32,28,29,27,30,4,5,7,6,8,9,13,12,11,10,17,14,3,1,16,15,18,2,23,20,21,19,22,33,34/E:(4,5)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;;;;s7;;s10;s6;s8;s2;s5;s6;s7s14;s8;s1s10;s2s9s11;s13s15s16;s12s15s19;s16s18;s3;s14;s17;s19;s20;s21;s22;s23;s23;d3;s3s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:2.6493,1.5422,0;1.7692,1.0293,0;8.3121,5.2251,0;2.6401,2.5522,0;3.5105,3.0678,0;6.1565,1.5628,0;;6.1179,4.5898,0;.8855,-.5114,0;3.5418,.0098,0;2.6562,-.5039,0;5.281,1.0517,0;5.2574,4.0777,0;.8832,1.536,0;4.3987,2.5674,0;6.1432,2.582,0;.0015,1.0247,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;8.9637,4.4665,0;-.2452,2.8736,0;-1.722,.7214,0;2.6696,.5328,0;.9027,.5026,0;5.276,2.0777,0;3.533,2.0477,0;7.9904,3.274,0;7.6207,1.4526,0;8.6433,6.1686,0;7.3294,5.0401,0;2.1486,2.4606,0;2.4642,3.0202,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;-.1713,-.4697,0;-.4923,.0873,0;5.7915,4.9686,0;6.4343,4.977,0;1.2081,-.8934,0;.5647,-.8949,0;4.0336,.1002,0;3.715,-.4592,0;2.9784,-.8863,0;2.3356,-.8876,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;1.2033,1.9201,0;4.3943,3.0674,0;6.1389,3.082,0;-.1699,1.4944,0;7.4915,4.0147,0;8.5844,4.1407,0;9.343,4.7923,0;9.2895,4.0872,0;-.6274,2.5512,0;.137,3.196,0;-.5676,3.2558,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2144,.6347,0;2.923,.1018,0;2.4162,.9639,0;2.2386,.2795,0;.654,.0688,0;1.1515,.9363,0;.469,.7513,0;5.776,2.0815,0;4.7761,2.074,0;5.2798,1.5777,0;3.2859,1.6131,0;3.7802,2.4824,0;3.0984,2.2949,0;7.8991,3.7656,0;8.0817,2.7824,0;8.482,3.3653,0;8.089,1.6279,0;7.1525,1.2773,0;7.796,.9843,0;

Duplicates ChEBI179067_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179067_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179067_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179067_s0.sdf

Formula	C₃₂H₅₂O₂
MW	468.76
InChIKey	IKRLOJLDFINHCU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	9
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	1
XLogP3	0
XLogP	8.87
logP	8.7397
PSA	26.3
MR	144.879
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.2097
PM7_Total_Energy_ev	-5225.02204
PM7_Electronic_Energy_ev	-60606.40936
PM7_Dipole_Debye	1.99741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.64
PM7_LUMO_Energy_ev	1.185
PM7_COSMO_Area_square_ang	463.51
PM7_COSMO_Volue_cubic_ang	641.42
PM7_Electron_Affinity_ev	-1.185
PM7_Ionization_Energy_ev	8.64
PM7_Energy_Gap_ev	9.825
PM7_Global_Hardness_ev	4.9125
PM7_Global_Softness_ev	0.2035623409669211
PM7_Chemical_Potential_ev	-3.7275
PM7_Electronigativity_ev	3.7275
PM7_Back_Donation_Energy_ev	-1.228125
PM7_Electrophilicity_ev	1.4141736641221374
OPENEYE_Name	[(3~{S},4~{a}~{S},6~{a}~{R},6~{b}~{S},8~{a}~{R},11~{R},12~{S},14~{a}~{R},14~{b}~{R})-4,4,6~{a},6~{b},8~{a},11,12,14~{b}-octamethyl-2,3,4~{a},5,6,7,8,9,10,11,12,13,14,14~{a}-tetradecahydro-1~{H}-picen-3-yl] acetate
SMILES	C12=C3C(C(CCC3(CCC1(C4(CCC5C(C4CC2)(CCC(C5(C)C)OC(=O)C)C)C)C)C)C)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@]2([C@@H](C1(C)C)CC[C@@]1([C@@H]2CCC2=C3[C@@H](C)[C@H](C)CC[C@@]3(CC[C@@]12C)C)C)C
InChI	1/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h20-21,24-26H,10-19H2,1-9H3
InChI_3D	1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h20-21,24-26H,10-19H2,1-9H3/t20-,21+,24-,25-,26+,29-,30+,31-,32-/m1/s1
AuxInfo	1/0/N:26,25,24,31,32,28,29,27,30,4,5,7,6,8,9,13,12,11,10,17,14,3,1,16,15,18,2,23,20,21,19,22,33,34/E:(4,5)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s4;;;;s7;;s10;s6;s8;s2;s5;s6;s7s14;s8;s1s10;s2s9s11;s13s15s16;s12s15s19;s16s18;s3;s14;s17;s19;s20;s21;s22;s23;s23;d3;s3s18;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;/rC:2.6493,1.5422,0;1.7692,1.0293,0;8.3121,5.2251,0;2.6401,2.5522,0;3.5105,3.0678,0;6.1565,1.5628,0;;6.1179,4.5898,0;.8855,-.5114,0;3.5418,.0098,0;2.6562,-.5039,0;5.281,1.0517,0;5.2574,4.0777,0;.8832,1.536,0;4.3987,2.5674,0;6.1432,2.582,0;.0015,1.0247,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;8.9637,4.4665,0;-.2452,2.8736,0;-1.722,.7214,0;2.6696,.5328,0;.9027,.5026,0;5.276,2.0777,0;3.533,2.0477,0;7.9904,3.274,0;7.6207,1.4526,0;8.6433,6.1686,0;7.3294,5.0401,0;2.1486,2.4606,0;2.4642,3.0202,0;3.1849,3.4473,0;3.8278,3.4543,0;6.648,1.6547,0;6.3311,1.0943,0;-.1713,-.4697,0;-.4923,.0873,0;5.7915,4.9686,0;6.4343,4.977,0;1.2081,-.8934,0;.5647,-.8949,0;4.0336,.1002,0;3.715,-.4592,0;2.9784,-.8863,0;2.3356,-.8876,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;1.2033,1.9201,0;4.3943,3.0674,0;6.1389,3.082,0;-.1699,1.4944,0;7.4915,4.0147,0;8.5844,4.1407,0;9.343,4.7923,0;9.2895,4.0872,0;-.6274,2.5512,0;.137,3.196,0;-.5676,3.2558,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2144,.6347,0;2.923,.1018,0;2.4162,.9639,0;2.2386,.2795,0;.654,.0688,0;1.1515,.9363,0;.469,.7513,0;5.776,2.0815,0;4.7761,2.074,0;5.2798,1.5777,0;3.2859,1.6131,0;3.7802,2.4824,0;3.0984,2.2949,0;7.8991,3.7656,0;8.0817,2.7824,0;8.482,3.3653,0;8.089,1.6279,0;7.1525,1.2773,0;7.796,.9843,0;
Duplicates	ChEBI179067_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179067_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179067_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179067_s0.sdf