CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9402 (4271)

Formula C₃₀H₅₀O

MW 426.72

InChIKey GGGUGZHBAOMSFJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 85

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 8

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 8.64

logP 8.1689

PSA 20.23

MR 134.882

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.65681

PM7_Total_Energy_ev -4656.47855

PM7_Electronic_Energy_ev -53360.07733

PM7_Dipole_Debye 1.68217

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.027

PM7_LUMO_Energy_ev 1.493

PM7_COSMO_Area_square_ang 422.72

PM7_COSMO_Volue_cubic_ang 589.61

PM7_Electron_Affinity_ev -1.493

PM7_Ionization_Energy_ev 9.027

PM7_Energy_Gap_ev 10.52

PM7_Global_Hardness_ev 5.26

PM7_Global_Softness_ev 0.19011406844106463

PM7_Chemical_Potential_ev -3.767

PM7_Electronigativity_ev 3.767

PM7_Back_Donation_Energy_ev -1.315

PM7_Electrophilicity_ev 1.3488867870722434

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

SMILES C1=C2C3(CCC4C(C3CCC2(C5CC(CCC5(C1)C)(C)C)C)(CCC(C4(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@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C

InChI 1/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3

InChI_3D 1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1

AuxInfo 1/0/N:27,28,29,30,25,26,23,24,1,5,4,6,3,8,7,9,11,10,12,14,2,13,15,16,21,22,19,20,17,18,31/E:(1,2)(3,4)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;s5;s6;;s10;;s4;s5;s12;s6;s2s8s13;s2s7s15;s3s10s15;s9s13s14;s11s12;s14s16;s17;s18;s19;s20;s21;s21;s22;s22;s16;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;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:3.5418,.0098,0;3.5317,1.0396,0;2.6562,-.5039,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;2.6401,2.5522,0;5.281,1.0517,0;5.2574,4.0777,0;.8855,-.5114,0;;.8832,1.536,0;4.3987,2.5674,0;6.1432,2.582,0;1.7692,1.0293,0;6.9982,4.0965,0;4.4023,1.5534,0;2.6493,1.5422,0;1.7702,.0051,0;5.2686,3.0777,0;.0015,1.0247,0;7.0072,3.0915,0;3.533,2.0477,0;2.6543,.5422,0;.9027,.5026,0;5.276,2.0777,0;-1.722,.7214,0;-.5983,2.6687,0;8.7278,3.411,0;7.6207,1.4526,0;7.5777,5.7478,0;3.9763,-.2376,0;2.9784,-.8863,0;2.3356,-.8876,0;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;2.1486,2.4606,0;2.4642,3.0202,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;1.2081,-.8934,0;.5647,-.8949,0;-.1713,-.4697,0;-.4923,.0873,0;.5608,1.9182,0;1.2033,1.9201,0;4.3943,3.0674,0;6.1389,3.082,0;1.7672,1.5293,0;7.4915,4.0147,0;3.2859,1.6131,0;3.7802,2.4824,0;3.0984,2.2949,0;3.1542,.5447,0;2.6567,.0422,0;2.1543,.5397,0;.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;-1.6354,.229,0;-1.8087,1.2138,0;-2.2145,.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;8.0691,5.8403,0;

Duplicates ChEBI9402

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9402.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9402.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9402.sdf

Formula	C₃₀H₅₀O
MW	426.72
InChIKey	GGGUGZHBAOMSFJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	85
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	8
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	8.64
logP	8.1689
PSA	20.23
MR	134.882
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.65681
PM7_Total_Energy_ev	-4656.47855
PM7_Electronic_Energy_ev	-53360.07733
PM7_Dipole_Debye	1.68217
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.027
PM7_LUMO_Energy_ev	1.493
PM7_COSMO_Area_square_ang	422.72
PM7_COSMO_Volue_cubic_ang	589.61
PM7_Electron_Affinity_ev	-1.493
PM7_Ionization_Energy_ev	9.027
PM7_Energy_Gap_ev	10.52
PM7_Global_Hardness_ev	5.26
PM7_Global_Softness_ev	0.19011406844106463
PM7_Chemical_Potential_ev	-3.767
PM7_Electronigativity_ev	3.767
PM7_Back_Donation_Energy_ev	-1.315
PM7_Electrophilicity_ev	1.3488867870722434
OPENEYE_Name	(3~{S},4~{a}~{R},6~{a}~{R},6~{a}~{S},8~{a}~{R},12~{a}~{R},14~{a}~{R},14~{b}~{R})-4,4,6~{a},6~{a},8~{a},11,11,14~{b}-octamethyl-1,2,3,4~{a},5,6,8,9,10,12,12~{a},13,14,14~{a}-tetradecahydropicen-3-ol
SMILES	C1=C2C3(CCC4C(C3CCC2(C5CC(CCC5(C1)C)(C)C)C)(CCC(C4(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@@]2(C1=CC[C@@]1([C@H]2CC(C)(C)CC1)C)C)C)C
InChI	1/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3
InChI_3D	1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1
AuxInfo	1/0/N:27,28,29,30,25,26,23,24,1,5,4,6,3,8,7,9,11,10,12,14,2,13,15,16,21,22,19,20,17,18,31/E:(1,2)(3,4)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s4;s5;s6;;s10;;s4;s5;s12;s6;s2s8s13;s2s7s15;s3s10s15;s9s13s14;s11s12;s14s16;s17;s18;s19;s20;s21;s21;s22;s22;s16;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;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:3.5418,.0098,0;3.5317,1.0396,0;2.6562,-.5039,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;2.6401,2.5522,0;5.281,1.0517,0;5.2574,4.0777,0;.8855,-.5114,0;;.8832,1.536,0;4.3987,2.5674,0;6.1432,2.582,0;1.7692,1.0293,0;6.9982,4.0965,0;4.4023,1.5534,0;2.6493,1.5422,0;1.7702,.0051,0;5.2686,3.0777,0;.0015,1.0247,0;7.0072,3.0915,0;3.533,2.0477,0;2.6543,.5422,0;.9027,.5026,0;5.276,2.0777,0;-1.722,.7214,0;-.5983,2.6687,0;8.7278,3.411,0;7.6207,1.4526,0;7.5777,5.7478,0;3.9763,-.2376,0;2.9784,-.8863,0;2.3356,-.8876,0;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;2.1486,2.4606,0;2.4642,3.0202,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;1.2081,-.8934,0;.5647,-.8949,0;-.1713,-.4697,0;-.4923,.0873,0;.5608,1.9182,0;1.2033,1.9201,0;4.3943,3.0674,0;6.1389,3.082,0;1.7672,1.5293,0;7.4915,4.0147,0;3.2859,1.6131,0;3.7802,2.4824,0;3.0984,2.2949,0;3.1542,.5447,0;2.6567,.0422,0;2.1543,.5397,0;.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;-1.6354,.229,0;-1.8087,1.2138,0;-2.2145,.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;8.0691,5.8403,0;
Duplicates	ChEBI9402
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9402.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9402.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9402.sdf