CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9401 (4270)

Formula C₃₀H₅₀O

MW 426.72

InChIKey XWMMEBCFHUKHEX-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 10

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 8.79

logP 8.0248

PSA 20.23

MR 135.142

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.34859

PM7_Total_Energy_ev -4656.40603

PM7_Electronic_Energy_ev -53648.52189

PM7_Dipole_Debye 2.52051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev 1.354

PM7_COSMO_Area_square_ang 423.66

PM7_COSMO_Volue_cubic_ang 587.88

PM7_Electron_Affinity_ev -1.354

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 10.821

PM7_Global_Hardness_ev 5.4105

PM7_Global_Softness_ev 0.1848258016819148

PM7_Chemical_Potential_ev -4.0565

PM7_Electronigativity_ev 4.0565

PM7_Back_Donation_Energy_ev -1.352625

PM7_Electrophilicity_ev 1.5206720497181407

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

SMILES C1(=C)CCC2(CCC3(C(C2C1C)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C

Canonical_SMILES C=C1CC[C@]2([C@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C

InChI 1/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3

InChI_3D 1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1

AuxInfo 1/0/N:2,24,29,30,25,27,26,28,5,6,3,7,8,4,10,9,11,12,1,13,14,16,15,18,17,23,19,21,20,22,31/E:(3,4)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;;;s7;s8;;s11;s1;s5;s6;s7;s13s14;s8;s4s11s17;s12s14;s10s15s16;s9s15s20;s16s18;s13;s19;s20;s21;s22;s23;s23;s18;s2;s2;s3;s3;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;/rC:.0015,1.0247,0;-1.5142,1.8994,0;;.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;.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;7.5777,5.7478,0;-1.5144,2.3994,0;-1.9472,1.6493,0;-.1713,-.4697,0;-.4923,.0873,0;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;.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;8.0691,5.8403,0;

Duplicates ChEBI9401

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9401.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9401.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9401.sdf

Formula	C₃₀H₅₀O
MW	426.72
InChIKey	XWMMEBCFHUKHEX-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	10
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	8.79
logP	8.0248
PSA	20.23
MR	135.142
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.34859
PM7_Total_Energy_ev	-4656.40603
PM7_Electronic_Energy_ev	-53648.52189
PM7_Dipole_Debye	2.52051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	1.354
PM7_COSMO_Area_square_ang	423.66
PM7_COSMO_Volue_cubic_ang	587.88
PM7_Electron_Affinity_ev	-1.354
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	10.821
PM7_Global_Hardness_ev	5.4105
PM7_Global_Softness_ev	0.1848258016819148
PM7_Chemical_Potential_ev	-4.0565
PM7_Electronigativity_ev	4.0565
PM7_Back_Donation_Energy_ev	-1.352625
PM7_Electrophilicity_ev	1.5206720497181407
OPENEYE_Name	(3~{S},4~{a}~{R},6~{a}~{R},6~{a}~{R},6~{b}~{R},8~{a}~{R},12~{S},12~{a}~{R},14~{a}~{R},14~{b}~{R})-4,4,6~{a},6~{b},8~{a},12,14~{b}-heptamethyl-11-methylene-1,2,3,4~{a},5,6,6~{a},7,8,9,10,12,12~{a},13,14,14~{a}-hexadecahydropicen-3-ol
SMILES	C1(=C)CCC2(CCC3(C(C2C1C)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C
Canonical_SMILES	C=C1CC[C@]2([C@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C
InChI	1/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3
InChI_3D	1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1
AuxInfo	1/0/N:2,24,29,30,25,27,26,28,5,6,3,7,8,4,10,9,11,12,1,13,14,16,15,18,17,23,19,21,20,22,31/E:(3,4)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s3;;s5;;;s7;s8;;s11;s1;s5;s6;s7;s13s14;s8;s4s11s17;s12s14;s10s15s16;s9s15s20;s16s18;s13;s19;s20;s21;s22;s23;s23;s18;s2;s2;s3;s3;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;/rC:.0015,1.0247,0;-1.5142,1.8994,0;;.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;.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;7.5777,5.7478,0;-1.5144,2.3994,0;-1.9472,1.6493,0;-.1713,-.4697,0;-.4923,.0873,0;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;.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;8.0691,5.8403,0;
Duplicates	ChEBI9401
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9401.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9401.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9401.sdf