CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9493 (4330)

Formula C₃₀H₅₂O

MW 428.74

InChIKey BFNSRKHIVITRJP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 87

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 9

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 9.85

logP 8.2488

PSA 20.23

MR 135.356

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -119.35817

PM7_Total_Energy_ev -4683.83861

PM7_Electronic_Energy_ev -54625.62148

PM7_Dipole_Debye 1.68652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.564

PM7_LUMO_Energy_ev 3.093

PM7_COSMO_Area_square_ang 422.96

PM7_COSMO_Volue_cubic_ang 590.08

PM7_Electron_Affinity_ev -3.093

PM7_Ionization_Energy_ev 9.564

PM7_Energy_Gap_ev 12.657

PM7_Global_Hardness_ev 6.3285

PM7_Global_Softness_ev 0.15801532748676622

PM7_Chemical_Potential_ev -3.2355

PM7_Electronigativity_ev 3.2355

PM7_Back_Donation_Energy_ev -1.582125

PM7_Electrophilicity_ev 0.8270885873429723

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

SMILES C1CC2(C3CCC4C5(CCC(C(C5CCC4(C3(CCC2C(C1)(C)C)C)C)(C)C)O)C)C

Canonical_SMILES 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@@H]1[C@]2(C)CCCC1(C)C)C)C

InChI 1/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3

InChI_3D 1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1

AuxInfo 1/0/N:27,28,29,30,23,24,25,26,1,2,3,4,5,6,11,7,10,8,9,14,15,12,13,16,21,22,17,18,19,20,31/E:(1,2)(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s1;s4;s5;s6;s1;s2;s3;s4;s5;s6;s7s12s14;s10s13s15;s8s12;s9s13s19;s11s14;s15s16;s17;s18;s19;s20;s21;s21;s22;s22;s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;/rC:.0015,1.0247,0;2.6401,2.5522,0;3.5105,3.0678,0;2.6562,-.5039,0;6.1565,1.5628,0;6.1179,4.5898,0;.8832,1.536,0;3.5418,.0098,0;5.281,1.0517,0;5.2574,4.0777,0;;2.6493,1.5422,0;4.3987,2.5674,0;1.7702,.0051,0;6.1432,2.582,0;6.9982,4.0965,0;1.7692,1.0293,0;5.2686,3.0777,0;3.5317,1.0396,0;4.4023,1.5534,0;.8855,-.5114,0;7.0072,3.0915,0;2.6365,.5315,0;6.1298,3.586,0;3.524,2.0396,0;5.2662,2.057,0;2.0146,-1.8484,0;-.2373,-1.8537,0;8.7278,3.411,0;7.3578,2.155,0;7.5777,5.7478,0;-.4909,.938,0;-.1699,1.4944,0;2.1486,2.4606,0;2.4642,3.0202,0;3.1849,3.4473,0;3.8278,3.4543,0;2.9784,-.8863,0;2.3356,-.8876,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;.5608,1.9182,0;1.2033,1.9201,0;4.0336,.1002,0;3.715,-.4593,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;-.1713,-.4697,0;-.4923,.0873,0;2.2147,1.7893,0;4.3943,3.0674,0;1.3365,.2538,0;6.1389,3.082,0;7.4915,4.0147,0;2.8854,.9651,0;2.3876,.0978,0;3.0701,.2826,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;4.024,2.0434,0;3.024,2.0357,0;3.5201,2.5396,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;2.3966,-1.5258,0;1.6326,-2.171,0;2.3372,-2.2304,0;.1462,-2.1745,0;-.6208,-1.5329,0;-.5581,-2.2372,0;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;8.0691,5.8403,0;

Duplicates ChEBI9493

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9493.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9493.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9493.sdf

Formula	C₃₀H₅₂O
MW	428.74
InChIKey	BFNSRKHIVITRJP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	87
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	9
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	9.85
logP	8.2488
PSA	20.23
MR	135.356
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-119.35817
PM7_Total_Energy_ev	-4683.83861
PM7_Electronic_Energy_ev	-54625.62148
PM7_Dipole_Debye	1.68652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.564
PM7_LUMO_Energy_ev	3.093
PM7_COSMO_Area_square_ang	422.96
PM7_COSMO_Volue_cubic_ang	590.08
PM7_Electron_Affinity_ev	-3.093
PM7_Ionization_Energy_ev	9.564
PM7_Energy_Gap_ev	12.657
PM7_Global_Hardness_ev	6.3285
PM7_Global_Softness_ev	0.15801532748676622
PM7_Chemical_Potential_ev	-3.2355
PM7_Electronigativity_ev	3.2355
PM7_Back_Donation_Energy_ev	-1.582125
PM7_Electrophilicity_ev	0.8270885873429723
OPENEYE_Name	(3~{S},4~{a}~{R},6~{a}~{R},6~{a}~{R},6~{b}~{R},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{R})-4,4,6~{a},6~{b},9,9,12~{a},14~{b}-octamethyl-1,2,3,4~{a},5,6,6~{a},7,8,8~{a},10,11,12,13,14,14~{a}-hexadecahydropicen-3-ol
SMILES	C1CC2(C3CCC4C5(CCC(C(C5CCC4(C3(CCC2C(C1)(C)C)C)C)(C)C)O)C)C
Canonical_SMILES	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@@H]1[C@]2(C)CCCC1(C)C)C)C
InChI	1/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3
InChI_3D	1S/C30H52O/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,29)8/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1
AuxInfo	1/0/N:27,28,29,30,23,24,25,26,1,2,3,4,5,6,11,7,10,8,9,14,15,12,13,16,21,22,17,18,19,20,31/E:(1,2)(3,4)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s1;s4;s5;s6;s1;s2;s3;s4;s5;s6;s7s12s14;s10s13s15;s8s12;s9s13s19;s11s14;s15s16;s17;s18;s19;s20;s21;s21;s22;s22;s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;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;/rC:.0015,1.0247,0;2.6401,2.5522,0;3.5105,3.0678,0;2.6562,-.5039,0;6.1565,1.5628,0;6.1179,4.5898,0;.8832,1.536,0;3.5418,.0098,0;5.281,1.0517,0;5.2574,4.0777,0;;2.6493,1.5422,0;4.3987,2.5674,0;1.7702,.0051,0;6.1432,2.582,0;6.9982,4.0965,0;1.7692,1.0293,0;5.2686,3.0777,0;3.5317,1.0396,0;4.4023,1.5534,0;.8855,-.5114,0;7.0072,3.0915,0;2.6365,.5315,0;6.1298,3.586,0;3.524,2.0396,0;5.2662,2.057,0;2.0146,-1.8484,0;-.2373,-1.8537,0;8.7278,3.411,0;7.3578,2.155,0;7.5777,5.7478,0;-.4909,.938,0;-.1699,1.4944,0;2.1486,2.4606,0;2.4642,3.0202,0;3.1849,3.4473,0;3.8278,3.4543,0;2.9784,-.8863,0;2.3356,-.8876,0;6.648,1.6547,0;6.3311,1.0943,0;5.7915,4.9686,0;6.4343,4.977,0;.5608,1.9182,0;1.2033,1.9201,0;4.0336,.1002,0;3.715,-.4593,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;-.1713,-.4697,0;-.4923,.0873,0;2.2147,1.7893,0;4.3943,3.0674,0;1.3365,.2538,0;6.1389,3.082,0;7.4915,4.0147,0;2.8854,.9651,0;2.3876,.0978,0;3.0701,.2826,0;5.8757,4.0166,0;6.3839,3.1554,0;6.5604,3.8401,0;4.024,2.0434,0;3.024,2.0357,0;3.5201,2.5396,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;2.3966,-1.5258,0;1.6326,-2.171,0;2.3372,-2.2304,0;.1462,-2.1745,0;-.6208,-1.5329,0;-.5581,-2.2372,0;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;8.0691,5.8403,0;
Duplicates	ChEBI9493
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9493.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9493.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9493.sdf