CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179065_s0 (95116)

Formula C₃₂H₅₂O₂

MW 468.76

InChIKey DYTVUYVLJDSMFA-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 9.15

logP 8.5956

PSA 26.3

MR 144.879

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.42862

PM7_Total_Energy_ev -5224.57504

PM7_Electronic_Energy_ev -61443.56089

PM7_Dipole_Debye 2.15076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.014

PM7_LUMO_Energy_ev 1.174

PM7_COSMO_Area_square_ang 461.24

PM7_COSMO_Volue_cubic_ang 640.09

PM7_Electron_Affinity_ev -1.174

PM7_Ionization_Energy_ev 9.014

PM7_Energy_Gap_ev 10.188

PM7_Global_Hardness_ev 5.094

PM7_Global_Softness_ev 0.19630938358853553

PM7_Chemical_Potential_ev -3.92

PM7_Electronigativity_ev 3.92

PM7_Back_Donation_Energy_ev -1.2735

PM7_Electrophilicity_ev 1.508284255987436

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

SMILES C1=C(C(C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(C1)C)C)C)(C)C)OC(=O)C)C)C)C

Canonical_SMILES CC(=O)O[C@@H]1CC[C@@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC[C@@H]2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)C(=CC1)C)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/h12,21,23-27H,10-11,13-19H2,1-9H3

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/h12,21,23-27H,10-11,13-19H2,1-9H3/t21-,23-,24-,25-,26+,27-,29+,30+,31+,32+/m0/s1

AuxInfo 1/0/N:24,26,25,31,32,27,29,28,30,5,6,1,7,8,4,10,9,11,12,2,13,3,14,16,15,18,17,23,19,21,20,22,33,34/E:(4,5)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;;s7;s8;;s11;s2;s5;s6;s7;s13s14;s8;s4s11s17;s12s14;s10s15s16;s9s15s20;s16s18;s2;s3;s13;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:;.0015,1.0247,0;8.5605,5.9328,0;.8855,-.5114,0;2.6401,2.5522,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;5.281,1.0517,0;5.2574,4.0777,0;2.6562,-.5039,0;3.5418,.0098,0;.8832,1.536,0;2.6493,1.5422,0;4.3987,2.5674,0;6.1432,2.582,0;1.7692,1.0293,0;6.9982,4.0965,0;1.7702,.0051,0;3.5317,1.0396,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;-.8646,1.5245,0;8.8916,6.8763,0;.2384,2.3003,0;.9027,.5026,0;3.524,2.0396,0;6.1298,3.586,0;5.2662,2.057,0;8.7278,3.411,0;7.6207,1.4526,0;9.212,5.1742,0;7.5777,5.7478,0;-.4332,-.2497,0;1.2081,-.8934,0;.5647,-.8949,0;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;5.7915,4.9686,0;6.4343,4.977,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.9784,-.8863,0;2.3356,-.8876,0;4.0336,.1002,0;3.715,-.4592,0;1.2033,1.9201,0;2.6518,1.0422,0;4.3943,3.0674,0;6.1389,3.082,0;2.2028,.7804,0;7.4915,4.0147,0;-.6147,1.9576,0;-1.2977,1.7744,0;-1.1145,1.0914,0;9.3634,6.7107,0;8.4198,7.0419,0;9.0572,7.3481,0;.6206,2.6227,0;-.1438,1.9779,0;-.084,2.6825,0;.654,.0688,0;1.1515,.9363,0;.469,.7513,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;6.3839,3.1554,0;5.8757,4.0166,0;6.5604,3.8401,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;8.089,1.6279,0;7.1525,1.2773,0;7.796,.9843,0;

Duplicates ChEBI179065_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179065_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179065_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179065_s0.sdf

Formula	C₃₂H₅₂O₂
MW	468.76
InChIKey	DYTVUYVLJDSMFA-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	9.15
logP	8.5956
PSA	26.3
MR	144.879
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.42862
PM7_Total_Energy_ev	-5224.57504
PM7_Electronic_Energy_ev	-61443.56089
PM7_Dipole_Debye	2.15076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.014
PM7_LUMO_Energy_ev	1.174
PM7_COSMO_Area_square_ang	461.24
PM7_COSMO_Volue_cubic_ang	640.09
PM7_Electron_Affinity_ev	-1.174
PM7_Ionization_Energy_ev	9.014
PM7_Energy_Gap_ev	10.188
PM7_Global_Hardness_ev	5.094
PM7_Global_Softness_ev	0.19630938358853553
PM7_Chemical_Potential_ev	-3.92
PM7_Electronigativity_ev	3.92
PM7_Back_Donation_Energy_ev	-1.2735
PM7_Electrophilicity_ev	1.508284255987436
OPENEYE_Name	[(3~{R},4~{a}~{R},6~{a}~{S},6~{a}~{R},6~{b}~{R},8~{a}~{S},12~{R},12~{a}~{S},14~{a}~{S},14~{b}~{S})-4,4,6~{a},6~{b},8~{a},11,12,14~{b}-octamethyl-2,3,4~{a},5,6,6~{a},7,8,9,12,12~{a},13,14,14~{a}-tetradecahydro-1~{H}-picen-3-yl] acetate
SMILES	C1=C(C(C2C3CCC4C5(CCC(C(C5CCC4(C3(CCC2(C1)C)C)C)(C)C)OC(=O)C)C)C)C
Canonical_SMILES	CC(=O)O[C@@H]1CC[C@@]2([C@H](C1(C)C)CC[C@@]1([C@H]2CC[C@@H]2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)C(=CC1)C)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/h12,21,23-27H,10-11,13-19H2,1-9H3
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/h12,21,23-27H,10-11,13-19H2,1-9H3/t21-,23-,24-,25-,26+,27-,29+,30+,31+,32+/m0/s1
AuxInfo	1/0/N:24,26,25,31,32,27,29,28,30,5,6,1,7,8,4,10,9,11,12,2,13,3,14,16,15,18,17,23,19,21,20,22,33,34/E:(4,5)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;;s5;;;s7;s8;;s11;s2;s5;s6;s7;s13s14;s8;s4s11s17;s12s14;s10s15s16;s9s15s20;s16s18;s2;s3;s13;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:;.0015,1.0247,0;8.5605,5.9328,0;.8855,-.5114,0;2.6401,2.5522,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;5.281,1.0517,0;5.2574,4.0777,0;2.6562,-.5039,0;3.5418,.0098,0;.8832,1.536,0;2.6493,1.5422,0;4.3987,2.5674,0;6.1432,2.582,0;1.7692,1.0293,0;6.9982,4.0965,0;1.7702,.0051,0;3.5317,1.0396,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;-.8646,1.5245,0;8.8916,6.8763,0;.2384,2.3003,0;.9027,.5026,0;3.524,2.0396,0;6.1298,3.586,0;5.2662,2.057,0;8.7278,3.411,0;7.6207,1.4526,0;9.212,5.1742,0;7.5777,5.7478,0;-.4332,-.2497,0;1.2081,-.8934,0;.5647,-.8949,0;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;5.7915,4.9686,0;6.4343,4.977,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;2.9784,-.8863,0;2.3356,-.8876,0;4.0336,.1002,0;3.715,-.4592,0;1.2033,1.9201,0;2.6518,1.0422,0;4.3943,3.0674,0;6.1389,3.082,0;2.2028,.7804,0;7.4915,4.0147,0;-.6147,1.9576,0;-1.2977,1.7744,0;-1.1145,1.0914,0;9.3634,6.7107,0;8.4198,7.0419,0;9.0572,7.3481,0;.6206,2.6227,0;-.1438,1.9779,0;-.084,2.6825,0;.654,.0688,0;1.1515,.9363,0;.469,.7513,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;6.3839,3.1554,0;5.8757,4.0166,0;6.5604,3.8401,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;8.089,1.6279,0;7.1525,1.2773,0;7.796,.9843,0;
Duplicates	ChEBI179065_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179065_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179065_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179065_s0.sdf