CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179064_s0 (95115)

Formula C₃₂H₅₂O₂

MW 468.76

InChIKey IQPSCJJRYFMIOC-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 7

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 9.01

logP 8.8838

PSA 26.3

MR 144.619

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.16217

PM7_Total_Energy_ev -5224.90532

PM7_Electronic_Energy_ev -61378.66808

PM7_Dipole_Debye 2.29676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.604

PM7_LUMO_Energy_ev 1.192

PM7_COSMO_Area_square_ang 454.8

PM7_COSMO_Volue_cubic_ang 641.45

PM7_Electron_Affinity_ev -1.192

PM7_Ionization_Energy_ev 8.604

PM7_Energy_Gap_ev 9.796

PM7_Global_Hardness_ev 4.898

PM7_Global_Softness_ev 0.2041649652919559

PM7_Chemical_Potential_ev -3.706

PM7_Electronigativity_ev 3.706

PM7_Back_Donation_Energy_ev -1.2245

PM7_Electrophilicity_ev 1.4020453246222948

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

SMILES C12=C(CCC3C1(CCC(C3(C)C)OC(=O)C)C)C4(CCC5(CCC(CC5C4(CC2)C)(C)C)C)C

Canonical_SMILES CC(=O)O[C@H]1CC[C@@]2([C@H](C1(C)C)CCC1=C2CC[C@]2([C@@]1(C)CC[C@]1([C@H]2CC(C)(C)CC1)C)C)C

InChI 1/C32H52O2/c1-21(33)34-26-13-14-30(7)22-12-15-32(9)25-20-27(2,3)16-17-29(25,6)18-19-31(32,8)23(22)10-11-24(30)28(26,4)5/h24-26H,10-20H2,1-9H3

InChI_3D 1S/C32H52O2/c1-21(33)34-26-13-14-30(7)22-12-15-32(9)25-20-27(2,3)16-17-29(25,6)18-19-31(32,8)23(22)10-11-24(30)28(26,4)5/h24-26H,10-20H2,1-9H3/t24-,25+,26-,29-,30-,31-,32+/m0/s1

AuxInfo 1/0/N:24,29,30,31,32,28,25,26,27,5,6,4,8,9,7,13,12,11,10,14,3,1,2,15,16,17,22,23,21,18,19,20,33,34/E:(2,3)(4,5)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s5;s4;;s8;;s10;;s12;;s6;s14;s8;s1s9s15;s2s10;s7s16s19;s11s12s16;s13s14;s15s17;s3;s18;s19;s20;s21;s22;s22;s23;s23;d3;s3s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;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:4.3987,2.5674,0;4.4023,1.5534,0;8.5605,5.9328,0;3.5105,3.0678,0;5.281,1.0517,0;6.1565,1.5628,0;2.6401,2.5522,0;6.1179,4.5898,0;5.2574,4.0777,0;3.5418,.0098,0;2.6562,-.5039,0;.8855,-.5114,0;;.8832,1.536,0;6.1432,2.582,0;1.7692,1.0293,0;6.9982,4.0965,0;5.2686,3.0777,0;3.5317,1.0396,0;2.6493,1.5422,0;1.7702,.0051,0;.0015,1.0247,0;7.0072,3.0915,0;8.8916,6.8763,0;6.1298,3.586,0;3.524,2.0396,0;2.6543,.5422,0;.9027,.5026,0;-1.722,.7214,0;-.5983,2.6687,0;8.7278,3.411,0;7.6207,1.4526,0;9.212,5.1742,0;7.5777,5.7478,0;3.1849,3.4473,0;3.8278,3.4543,0;5.6042,.6702,0;4.9614,.6671,0;6.648,1.6547,0;6.3311,1.0943,0;2.1486,2.4606,0;2.4642,3.0202,0;5.7915,4.9686,0;6.4343,4.977,0;4.7661,3.985,0;5.0805,4.5454,0;4.0336,.1002,0;3.715,-.4593,0;2.9784,-.8863,0;2.3356,-.8876,0;1.2081,-.8934,0;.5647,-.8949,0;-.1713,-.4697,0;-.4923,.0873,0;.5608,1.9182,0;1.2033,1.9201,0;5.7128,2.3275,0;1.7672,1.5293,0;7.4915,4.0147,0;9.3634,6.7107,0;8.4198,7.0419,0;9.0572,7.3481,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;3.1542,.5447,0;2.1543,.5397,0;2.6567,.0422,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2144,.6347,0;-1.068,2.4973,0;-.1286,2.8401,0;-.7697,3.1384,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;7.1525,1.2773,0;8.089,1.6279,0;7.796,.9843,0;

Duplicates ChEBI179064_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179064_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179064_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179064_s0.sdf

Formula	C₃₂H₅₂O₂
MW	468.76
InChIKey	IQPSCJJRYFMIOC-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	7
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	9.01
logP	8.8838
PSA	26.3
MR	144.619
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.16217
PM7_Total_Energy_ev	-5224.90532
PM7_Electronic_Energy_ev	-61378.66808
PM7_Dipole_Debye	2.29676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.604
PM7_LUMO_Energy_ev	1.192
PM7_COSMO_Area_square_ang	454.8
PM7_COSMO_Volue_cubic_ang	641.45
PM7_Electron_Affinity_ev	-1.192
PM7_Ionization_Energy_ev	8.604
PM7_Energy_Gap_ev	9.796
PM7_Global_Hardness_ev	4.898
PM7_Global_Softness_ev	0.2041649652919559
PM7_Chemical_Potential_ev	-3.706
PM7_Electronigativity_ev	3.706
PM7_Back_Donation_Energy_ev	-1.2245
PM7_Electrophilicity_ev	1.4020453246222948
OPENEYE_Name	[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{R},8~{a}~{S},12~{a}~{R},14~{b}~{R})-4,4,6~{a},6~{b},8~{a},11,11,14~{b}-octamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,12~{a},13,14-tetradecahydropicen-3-yl] acetate
SMILES	C12=C(CCC3C1(CCC(C3(C)C)OC(=O)C)C)C4(CCC5(CCC(CC5C4(CC2)C)(C)C)C)C
Canonical_SMILES	CC(=O)O[C@H]1CC[C@@]2([C@H](C1(C)C)CCC1=C2CC[C@]2([C@@]1(C)CC[C@]1([C@H]2CC(C)(C)CC1)C)C)C
InChI	1/C32H52O2/c1-21(33)34-26-13-14-30(7)22-12-15-32(9)25-20-27(2,3)16-17-29(25,6)18-19-31(32,8)23(22)10-11-24(30)28(26,4)5/h24-26H,10-20H2,1-9H3
InChI_3D	1S/C32H52O2/c1-21(33)34-26-13-14-30(7)22-12-15-32(9)25-20-27(2,3)16-17-29(25,6)18-19-31(32,8)23(22)10-11-24(30)28(26,4)5/h24-26H,10-20H2,1-9H3/t24-,25+,26-,29-,30-,31-,32+/m0/s1
AuxInfo	1/0/N:24,29,30,31,32,28,25,26,27,5,6,4,8,9,7,13,12,11,10,14,3,1,2,15,16,17,22,23,21,18,19,20,33,34/E:(2,3)(4,5)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s5;s4;;s8;;s10;;s12;;s6;s14;s8;s1s9s15;s2s10;s7s16s19;s11s12s16;s13s14;s15s17;s3;s18;s19;s20;s21;s22;s22;s23;s23;d3;s3s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;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:4.3987,2.5674,0;4.4023,1.5534,0;8.5605,5.9328,0;3.5105,3.0678,0;5.281,1.0517,0;6.1565,1.5628,0;2.6401,2.5522,0;6.1179,4.5898,0;5.2574,4.0777,0;3.5418,.0098,0;2.6562,-.5039,0;.8855,-.5114,0;;.8832,1.536,0;6.1432,2.582,0;1.7692,1.0293,0;6.9982,4.0965,0;5.2686,3.0777,0;3.5317,1.0396,0;2.6493,1.5422,0;1.7702,.0051,0;.0015,1.0247,0;7.0072,3.0915,0;8.8916,6.8763,0;6.1298,3.586,0;3.524,2.0396,0;2.6543,.5422,0;.9027,.5026,0;-1.722,.7214,0;-.5983,2.6687,0;8.7278,3.411,0;7.6207,1.4526,0;9.212,5.1742,0;7.5777,5.7478,0;3.1849,3.4473,0;3.8278,3.4543,0;5.6042,.6702,0;4.9614,.6671,0;6.648,1.6547,0;6.3311,1.0943,0;2.1486,2.4606,0;2.4642,3.0202,0;5.7915,4.9686,0;6.4343,4.977,0;4.7661,3.985,0;5.0805,4.5454,0;4.0336,.1002,0;3.715,-.4593,0;2.9784,-.8863,0;2.3356,-.8876,0;1.2081,-.8934,0;.5647,-.8949,0;-.1713,-.4697,0;-.4923,.0873,0;.5608,1.9182,0;1.2033,1.9201,0;5.7128,2.3275,0;1.7672,1.5293,0;7.4915,4.0147,0;9.3634,6.7107,0;8.4198,7.0419,0;9.0572,7.3481,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;3.1542,.5447,0;2.1543,.5397,0;2.6567,.0422,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2144,.6347,0;-1.068,2.4973,0;-.1286,2.8401,0;-.7697,3.1384,0;8.6365,3.9026,0;8.8191,2.9194,0;9.2194,3.5022,0;7.1525,1.2773,0;8.089,1.6279,0;7.796,.9843,0;
Duplicates	ChEBI179064_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179064_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179064_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179064_s0.sdf