CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192059_s0 (105750)

Formula C₃₀H₅₂O₂

MW 444.74

InChIKey FDNWHCZIHBJRLP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 84

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 88

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 11

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 8.32

logP 7.2196

PSA 40.46

MR 136.816

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.94995

PM7_Total_Energy_ev -4978.91308

PM7_Electronic_Energy_ev -58511.17239

PM7_Dipole_Debye 3.16233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.666

PM7_LUMO_Energy_ev 3.03

PM7_COSMO_Area_square_ang 422.67

PM7_COSMO_Volue_cubic_ang 602.83

PM7_Electron_Affinity_ev -3.03

PM7_Ionization_Energy_ev 9.666

PM7_Energy_Gap_ev 12.696

PM7_Global_Hardness_ev 6.348

PM7_Global_Softness_ev 0.1575299306868305

PM7_Chemical_Potential_ev -3.318

PM7_Electronigativity_ev 3.318

PM7_Back_Donation_Energy_ev -1.587

PM7_Electrophilicity_ev 0.867133270321361

OPENEYE_Name (1~{S},2~{R},4~{a}~{S},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{S},10~{R},12~{a}~{S},14~{a}~{S},14~{b}~{R})-1,2,4~{a},6~{a},6~{b},9,9,12~{a}-octamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14,14~{a},14~{b}-hexadecahydropicene-2,10-diol

SMILES C1CC2C3(CCC(C(C3CCC2(C4(C1C5C(C(CCC5(CC4)C)(C)O)C)C)C)(C)C)O)C

Canonical_SMILES C[C@H]1[C@H]2[C@@H]3CC[C@@H]4[C@@]([C@@]3(C)CC[C@@]2(C)CC[C@@]1(C)O)(C)CC[C@H]1[C@@]4(C)CC[C@H](C1(C)C)O

InChI 1/C30H52O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h19-24,31-32H,9-18H2,1-8H3

InChI_3D 1S/C30H52O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,24-,26-,27+,28-,29+,30+/m0/s1

AuxInfo 1/0/N:23,28,29,24,26,25,27,30,1,2,3,4,6,5,7,9,8,10,15,11,13,12,16,14,21,17,19,18,20,22,31,32/E:(2,3)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;s7;;s9;s1;s2;s3;s11;s14;s4;s7s9s14;s8s11;s6s12s13;s5s12s18;s13s16;s10s15;s15;s17;s18;s19;s20;s21;s21;s22;s16;s22;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s32;/rC: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;.8855,-.5114,0;;2.6493,1.5422,0;4.3987,2.5674,0;6.1432,2.582,0;1.7692,1.0293,0;.8832,1.536,0;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;.0015,1.0247,0;.2384,2.3003,0;.9027,.5026,0;3.524,2.0396,0;5.276,2.0777,0;4.4149,-.1966,0;8.7278,3.411,0;7.6207,1.4526,0;-1.722,.7214,0;7.5777,5.7478,0;-.5983,2.6687,0;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,-.4593,0;1.2081,-.8934,0;.5647,-.8949,0;-.1713,-.4697,0;-.4923,.0873,0;2.6518,1.0422,0;4.3943,3.0674,0;6.1389,3.082,0;2.2028,.7804,0;1.2033,1.9201,0;7.4915,4.0147,0;-.1438,1.9779,0;.6206,2.6227,0;-.084,2.6825,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.776,2.0815,0;4.7761,2.074,0;5.2798,1.5777,0;4.9149,-.193,0;3.9149,-.2001,0;4.4185,-.6965,0;8.8191,2.9194,0;8.6365,3.9026,0;9.2194,3.5022,0;8.089,1.6279,0;7.1525,1.2773,0;7.796,.9843,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2144,.6347,0;8.0691,5.8403,0;-1.0908,2.7551,0;

Duplicates ChEBI192059_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192059_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192059_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192059_s0.sdf

Formula	C₃₀H₅₂O₂
MW	444.74
InChIKey	FDNWHCZIHBJRLP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	84
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	88
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	11
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	8.32
logP	7.2196
PSA	40.46
MR	136.816
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.94995
PM7_Total_Energy_ev	-4978.91308
PM7_Electronic_Energy_ev	-58511.17239
PM7_Dipole_Debye	3.16233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.666
PM7_LUMO_Energy_ev	3.03
PM7_COSMO_Area_square_ang	422.67
PM7_COSMO_Volue_cubic_ang	602.83
PM7_Electron_Affinity_ev	-3.03
PM7_Ionization_Energy_ev	9.666
PM7_Energy_Gap_ev	12.696
PM7_Global_Hardness_ev	6.348
PM7_Global_Softness_ev	0.1575299306868305
PM7_Chemical_Potential_ev	-3.318
PM7_Electronigativity_ev	3.318
PM7_Back_Donation_Energy_ev	-1.587
PM7_Electrophilicity_ev	0.867133270321361
OPENEYE_Name	(1~{S},2~{R},4~{a}~{S},6~{a}~{S},6~{a}~{S},6~{b}~{R},8~{a}~{S},10~{R},12~{a}~{S},14~{a}~{S},14~{b}~{R})-1,2,4~{a},6~{a},6~{b},9,9,12~{a}-octamethyl-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14,14~{a},14~{b}-hexadecahydropicene-2,10-diol
SMILES	C1CC2C3(CCC(C(C3CCC2(C4(C1C5C(C(CCC5(CC4)C)(C)O)C)C)C)(C)C)O)C
Canonical_SMILES	C[C@H]1[C@H]2[C@@H]3CC[C@@H]4[C@@]([C@@]3(C)CC[C@@]2(C)CC[C@@]1(C)O)(C)CC[C@H]1[C@@]4(C)CC[C@H](C1(C)C)O
InChI	1/C30H52O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h19-24,31-32H,9-18H2,1-8H3
InChI_3D	1S/C30H52O2/c1-19-24-20-9-10-22-27(5)13-12-23(31)25(2,3)21(27)11-14-29(22,7)28(20,6)17-15-26(24,4)16-18-30(19,8)32/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,23+,24-,26-,27+,28-,29+,30+/m0/s1
AuxInfo	1/0/N:23,28,29,24,26,25,27,30,1,2,3,4,6,5,7,9,8,10,15,11,13,12,16,14,21,17,19,18,20,22,31,32/E:(2,3)/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3;s4;;s7;;s9;s1;s2;s3;s11;s14;s4;s7s9s14;s8s11;s6s12s13;s5s12s18;s13s16;s10s15;s15;s17;s18;s19;s20;s21;s21;s22;s16;s22;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s32;/rC: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;.8855,-.5114,0;;2.6493,1.5422,0;4.3987,2.5674,0;6.1432,2.582,0;1.7692,1.0293,0;.8832,1.536,0;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;.0015,1.0247,0;.2384,2.3003,0;.9027,.5026,0;3.524,2.0396,0;5.276,2.0777,0;4.4149,-.1966,0;8.7278,3.411,0;7.6207,1.4526,0;-1.722,.7214,0;7.5777,5.7478,0;-.5983,2.6687,0;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,-.4593,0;1.2081,-.8934,0;.5647,-.8949,0;-.1713,-.4697,0;-.4923,.0873,0;2.6518,1.0422,0;4.3943,3.0674,0;6.1389,3.082,0;2.2028,.7804,0;1.2033,1.9201,0;7.4915,4.0147,0;-.1438,1.9779,0;.6206,2.6227,0;-.084,2.6825,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.776,2.0815,0;4.7761,2.074,0;5.2798,1.5777,0;4.9149,-.193,0;3.9149,-.2001,0;4.4185,-.6965,0;8.8191,2.9194,0;8.6365,3.9026,0;9.2194,3.5022,0;8.089,1.6279,0;7.1525,1.2773,0;7.796,.9843,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2144,.6347,0;8.0691,5.8403,0;-1.0908,2.7551,0;
Duplicates	ChEBI192059_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192059_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192059_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192059_s0.sdf