CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179066_s0 (95117)

Formula C₃₂H₅₂O₂

MW 468.76

InChIKey DTHUXXMWYWKQKX-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 10

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 9.11

logP 8.5956

PSA 26.3

MR 144.879

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.74773

PM7_Total_Energy_ev -5224.35418

PM7_Electronic_Energy_ev -60534.04159

PM7_Dipole_Debye 1.78043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev 1.157

PM7_COSMO_Area_square_ang 463.58

PM7_COSMO_Volue_cubic_ang 635.72

PM7_Electron_Affinity_ev -1.157

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 10.088

PM7_Global_Hardness_ev 5.044

PM7_Global_Softness_ev 0.19825535289452814

PM7_Chemical_Potential_ev -3.887

PM7_Electronigativity_ev 3.887

PM7_Back_Donation_Energy_ev -1.261

PM7_Electrophilicity_ev 1.4976971649484536

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

SMILES C1=C2C(CCC3(C2(CCC4(C3C(C(CC4)C)C)C)C)C)C5(CCC(C(C5C1)(C)C)OC(=O)C)C

Canonical_SMILES CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@]1([C@@H]2[C@@H](C)[C@H](C)CC1)C)C)C

InChI 1/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h10,20-21,23,25-27H,11-19H2,1-9H3

InChI_3D 1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h10,20-21,23,25-27H,11-19H2,1-9H3/t20-,21+,23+,25+,26+,27+,29+,30-,31-,32+/m1/s1

AuxInfo 1/0/N:25,26,24,31,32,28,29,27,30,1,4,6,5,7,10,11,9,12,8,16,17,3,13,2,14,18,15,23,20,21,19,22,33,34/E:(4,5)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;;s5;s6;s7;s8;s2s5;s4;;s6;s15s16;s7;s2s8;s10s12s15;s11s13s14;s9s15s19;s14s18;s3;s16;s17;s19;s20;s21;s22;s23;s23;d3;s3s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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:5.281,1.0517,0;4.4023,1.5534,0;8.5605,5.9328,0;6.1565,1.5628,0;3.5105,3.0678,0;;6.1179,4.5898,0;3.5418,.0098,0;2.6401,2.5522,0;.8855,-.5114,0;5.2574,4.0777,0;2.6562,-.5039,0;4.3987,2.5674,0;6.1432,2.582,0;1.7692,1.0293,0;.0015,1.0247,0;.8832,1.536,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;2.6493,1.5422,0;7.0072,3.0915,0;8.8916,6.8763,0;-1.722,.7214,0;-.2452,2.8736,0;3.524,2.0396,0;.9027,.5026,0;5.276,2.0777,0;2.6543,.5422,0;8.7278,3.411,0;7.3578,2.155,0;9.212,5.1742,0;7.5777,5.7478,0;5.2834,.5517,0;6.648,1.6547,0;6.3311,1.0943,0;3.1849,3.4473,0;3.8278,3.4543,0;-.1713,-.4697,0;-.4923,.0873,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;2.1486,2.4606,0;2.4642,3.0202,0;1.2081,-.8934,0;.5647,-.8949,0;4.7661,3.985,0;5.0805,4.5454,0;2.9784,-.8863,0;2.3356,-.8876,0;4.3943,3.0674,0;6.1389,3.082,0;1.7672,1.5293,0;-.1699,1.4944,0;1.2033,1.9201,0;7.4915,4.0147,0;9.3634,6.7107,0;8.4198,7.0419,0;9.0572,7.3481,0;-1.6354,.229,0;-2.2145,.6347,0;-1.8087,1.2138,0;-.6274,2.5512,0;.137,3.196,0;-.5676,3.2558,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;5.776,2.0815,0;4.7761,2.074,0;5.2798,1.5777,0;2.1543,.5397,0;3.1542,.5447,0;2.6567,.0422,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;7.826,2.3303,0;6.8895,1.9797,0;7.5331,1.6867,0;

Duplicates ChEBI179066_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179066_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179066_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179066_s0.sdf

Formula	C₃₂H₅₂O₂
MW	468.76
InChIKey	DTHUXXMWYWKQKX-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	10
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	9.11
logP	8.5956
PSA	26.3
MR	144.879
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.74773
PM7_Total_Energy_ev	-5224.35418
PM7_Electronic_Energy_ev	-60534.04159
PM7_Dipole_Debye	1.78043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	1.157
PM7_COSMO_Area_square_ang	463.58
PM7_COSMO_Volue_cubic_ang	635.72
PM7_Electron_Affinity_ev	-1.157
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	10.088
PM7_Global_Hardness_ev	5.044
PM7_Global_Softness_ev	0.19825535289452814
PM7_Chemical_Potential_ev	-3.887
PM7_Electronigativity_ev	3.887
PM7_Back_Donation_Energy_ev	-1.261
PM7_Electrophilicity_ev	1.4976971649484536
OPENEYE_Name	[(3~{S},4~{a}~{R},6~{a}~{S},6~{b}~{S},8~{a}~{S},11~{R},12~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-4,4,6~{a},6~{b},8~{a},11,12,14~{b}-octamethyl-2,3,4~{a},5,7,8,9,10,11,12,12~{a},13,14,14~{a}-tetradecahydro-1~{H}-picen-3-yl] acetate
SMILES	C1=C2C(CCC3(C2(CCC4(C3C(C(CC4)C)C)C)C)C)C5(CCC(C(C5C1)(C)C)OC(=O)C)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@]1([C@@H]2[C@@H](C)[C@H](C)CC1)C)C)C
InChI	1/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h10,20-21,23,25-27H,11-19H2,1-9H3
InChI_3D	1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)24-10-11-25-28(4,5)26(34-22(3)33)14-16-30(25,7)23(24)13-17-32(31,9)27(29)21(20)2/h10,20-21,23,25-27H,11-19H2,1-9H3/t20-,21+,23+,25+,26+,27+,29+,30-,31-,32+/m1/s1
AuxInfo	1/0/N:25,26,24,31,32,28,29,27,30,1,4,6,5,7,10,11,9,12,8,16,17,3,13,2,14,18,15,23,20,21,19,22,33,34/E:(4,5)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;;;;s5;s6;s7;s8;s2s5;s4;;s6;s15s16;s7;s2s8;s10s12s15;s11s13s14;s9s15s19;s14s18;s3;s16;s17;s19;s20;s21;s22;s23;s23;d3;s3s18;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;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:5.281,1.0517,0;4.4023,1.5534,0;8.5605,5.9328,0;6.1565,1.5628,0;3.5105,3.0678,0;;6.1179,4.5898,0;3.5418,.0098,0;2.6401,2.5522,0;.8855,-.5114,0;5.2574,4.0777,0;2.6562,-.5039,0;4.3987,2.5674,0;6.1432,2.582,0;1.7692,1.0293,0;.0015,1.0247,0;.8832,1.536,0;6.9982,4.0965,0;3.5317,1.0396,0;1.7702,.0051,0;5.2686,3.0777,0;2.6493,1.5422,0;7.0072,3.0915,0;8.8916,6.8763,0;-1.722,.7214,0;-.2452,2.8736,0;3.524,2.0396,0;.9027,.5026,0;5.276,2.0777,0;2.6543,.5422,0;8.7278,3.411,0;7.3578,2.155,0;9.212,5.1742,0;7.5777,5.7478,0;5.2834,.5517,0;6.648,1.6547,0;6.3311,1.0943,0;3.1849,3.4473,0;3.8278,3.4543,0;-.1713,-.4697,0;-.4923,.0873,0;5.7915,4.9686,0;6.4343,4.977,0;4.0336,.1002,0;3.715,-.4593,0;2.1486,2.4606,0;2.4642,3.0202,0;1.2081,-.8934,0;.5647,-.8949,0;4.7661,3.985,0;5.0805,4.5454,0;2.9784,-.8863,0;2.3356,-.8876,0;4.3943,3.0674,0;6.1389,3.082,0;1.7672,1.5293,0;-.1699,1.4944,0;1.2033,1.9201,0;7.4915,4.0147,0;9.3634,6.7107,0;8.4198,7.0419,0;9.0572,7.3481,0;-1.6354,.229,0;-2.2145,.6347,0;-1.8087,1.2138,0;-.6274,2.5512,0;.137,3.196,0;-.5676,3.2558,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;5.776,2.0815,0;4.7761,2.074,0;5.2798,1.5777,0;2.1543,.5397,0;3.1542,.5447,0;2.6567,.0422,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;7.826,2.3303,0;6.8895,1.9797,0;7.5331,1.6867,0;
Duplicates	ChEBI179066_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179066_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179066_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179066_s0.sdf