CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14555 (11898)

Formula C₃₀H₅₀O₂

MW 442.72

InChIKey RTLXJEJRLWILSU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 8

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 6.95

logP 7.2838

PSA 40.46

MR 136.044

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.07479

PM7_Total_Energy_ev -4952.18013

PM7_Electronic_Energy_ev -56674.78529

PM7_Dipole_Debye 3.27334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.786

PM7_LUMO_Energy_ev 1.371

PM7_COSMO_Area_square_ang 429.29

PM7_COSMO_Volue_cubic_ang 602.37

PM7_Electron_Affinity_ev -1.371

PM7_Ionization_Energy_ev 8.786

PM7_Energy_Gap_ev 10.157

PM7_Global_Hardness_ev 5.0785

PM7_Global_Softness_ev 0.19690853598503494

PM7_Chemical_Potential_ev -3.7075

PM7_Electronigativity_ev 3.7075

PM7_Back_Donation_Energy_ev -1.269625

PM7_Electrophilicity_ev 1.3533086787437236

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

SMILES C12=C3CC(CCC3(C(CC1(C4(CCC5C(C4CC2)(CCC(C5(C)C)O)C)C)C)O)C)(C)C

Canonical_SMILES O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CCC2=C3CC(C)(C)CC[C@@]3([C@H](C[C@@]12C)O)C)C)C

InChI 1/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h21-24,31-32H,9-18H2,1-8H3

InChI_3D 1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h21-24,31-32H,9-18H2,1-8H3/t21-,22+,23-,24-,27-,28-,29+,30+/m0/s1

AuxInfo 1/0/N:27,28,29,30,23,25,26,24,3,5,6,7,10,9,11,8,4,12,1,2,14,13,15,16,21,22,17,19,20,18,31,32/E:(1,2)(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;;;;s6;s7;s8;;s5;s6;s7;s12;s2s8s16;s1s12;s10s13s14;s9s13s18;s4s11;s14s15;s17;s18;s19;s20;s21;s21;s22;s22;s15;s16;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;s32;/rC:2.6493,1.5422,0;1.7692,1.0293,0;2.6401,2.5522,0;.8832,1.536,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;.8855,-.5114,0;5.281,1.0517,0;5.2574,4.0777,0;;3.5418,.0098,0;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;2.6562,-.5039,0;1.7702,.0051,0;3.5317,1.0396,0;5.2686,3.0777,0;4.4023,1.5534,0;.0015,1.0247,0;7.0072,3.0915,0;.9027,.5026,0;2.6696,.5328,0;5.276,2.0777,0;3.533,2.0477,0;-1.722,.7214,0;-.5983,2.6687,0;8.7278,3.411,0;7.3578,2.155,0;7.5777,5.7478,0;3.7838,-1.8421,0;2.1486,2.4606,0;2.4642,3.0202,0;.5608,1.9182,0;1.2033,1.9201,0;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;1.2081,-.8934,0;.5647,-.8949,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;-.1713,-.4697,0;-.4923,.0873,0;4.0336,.1002,0;3.715,-.4592,0;4.3943,3.0674,0;6.1389,3.082,0;7.4915,4.0147,0;2.3356,-.8876,0;.654,.0688,0;1.1515,.9363,0;.469,.7513,0;2.923,.1018,0;2.4162,.9639,0;2.2386,.2795,0;5.776,2.0815,0;4.7761,2.074,0;5.2798,1.5777,0;3.2859,1.6131,0;3.7802,2.4824,0;3.0984,2.2949,0;-1.8087,1.2138,0;-1.6354,.229,0;-2.2144,.6347,0;-.1286,2.8401,0;-1.068,2.4973,0;-.7697,3.1384,0;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;3.6138,-2.3123,0;

Duplicates DB14555

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14555.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14555.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14555.sdf

Formula	C₃₀H₅₀O₂
MW	442.72
InChIKey	RTLXJEJRLWILSU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	8
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	6.95
logP	7.2838
PSA	40.46
MR	136.044
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.07479
PM7_Total_Energy_ev	-4952.18013
PM7_Electronic_Energy_ev	-56674.78529
PM7_Dipole_Debye	3.27334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.786
PM7_LUMO_Energy_ev	1.371
PM7_COSMO_Area_square_ang	429.29
PM7_COSMO_Volue_cubic_ang	602.37
PM7_Electron_Affinity_ev	-1.371
PM7_Ionization_Energy_ev	8.786
PM7_Energy_Gap_ev	10.157
PM7_Global_Hardness_ev	5.0785
PM7_Global_Softness_ev	0.19690853598503494
PM7_Chemical_Potential_ev	-3.7075
PM7_Electronigativity_ev	3.7075
PM7_Back_Donation_Energy_ev	-1.269625
PM7_Electrophilicity_ev	1.3533086787437236
OPENEYE_Name	(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{S},8~{a}~{S},14~{a}~{R},14~{b}~{R})-4,4,6~{a},6~{b},8~{a},11,11,14~{b}-octamethyl-1,2,3,4~{a},5,6,7,8,9,10,12,13,14,14~{a}-tetradecahydropicene-3,8-diol
SMILES	C12=C3CC(CCC3(C(CC1(C4(CCC5C(C4CC2)(CCC(C5(C)C)O)C)C)C)O)C)(C)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CCC2=C3CC(C)(C)CC[C@@]3([C@H](C[C@@]12C)O)C)C)C
InChI	1/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h21-24,31-32H,9-18H2,1-8H3
InChI_3D	1S/C30H50O2/c1-25(2)15-16-27(5)20(17-25)19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,7)30(19,8)18-24(27)32/h21-24,31-32H,9-18H2,1-8H3/t21-,22+,23-,24-,27-,28-,29+,30+/m0/s1
AuxInfo	1/0/N:27,28,29,30,23,25,26,24,3,5,6,7,10,9,11,8,4,12,1,2,14,13,15,16,21,22,17,19,20,18,31,32/E:(1,2)(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;s3;;;;s6;s7;s8;;s5;s6;s7;s12;s2s8s16;s1s12;s10s13s14;s9s13s18;s4s11;s14s15;s17;s18;s19;s20;s21;s21;s22;s22;s15;s16;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;s32;/rC:2.6493,1.5422,0;1.7692,1.0293,0;2.6401,2.5522,0;.8832,1.536,0;3.5105,3.0678,0;6.1565,1.5628,0;6.1179,4.5898,0;.8855,-.5114,0;5.281,1.0517,0;5.2574,4.0777,0;;3.5418,.0098,0;4.3987,2.5674,0;6.1432,2.582,0;6.9982,4.0965,0;2.6562,-.5039,0;1.7702,.0051,0;3.5317,1.0396,0;5.2686,3.0777,0;4.4023,1.5534,0;.0015,1.0247,0;7.0072,3.0915,0;.9027,.5026,0;2.6696,.5328,0;5.276,2.0777,0;3.533,2.0477,0;-1.722,.7214,0;-.5983,2.6687,0;8.7278,3.411,0;7.3578,2.155,0;7.5777,5.7478,0;3.7838,-1.8421,0;2.1486,2.4606,0;2.4642,3.0202,0;.5608,1.9182,0;1.2033,1.9201,0;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;1.2081,-.8934,0;.5647,-.8949,0;5.6042,.6702,0;4.9615,.6671,0;4.7661,3.985,0;5.0805,4.5454,0;-.1713,-.4697,0;-.4923,.0873,0;4.0336,.1002,0;3.715,-.4592,0;4.3943,3.0674,0;6.1389,3.082,0;7.4915,4.0147,0;2.3356,-.8876,0;.654,.0688,0;1.1515,.9363,0;.469,.7513,0;2.923,.1018,0;2.4162,.9639,0;2.2386,.2795,0;5.776,2.0815,0;4.7761,2.074,0;5.2798,1.5777,0;3.2859,1.6131,0;3.7802,2.4824,0;3.0984,2.2949,0;-1.8087,1.2138,0;-1.6354,.229,0;-2.2144,.6347,0;-.1286,2.8401,0;-1.068,2.4973,0;-.7697,3.1384,0;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;3.6138,-2.3123,0;
Duplicates	DB14555
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14555.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14555.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014500-0000014749/DB14555.sdf