CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36481 (11855)

Formula C₃₀H₅₂

MW 412.74

InChIKey VCNKUCWWHVTTBY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 12.88

logP 9.278

PSA 0

MR 134.194

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.27372

PM7_Total_Energy_ev -4389.09747

PM7_Electronic_Energy_ev -51545.86496

PM7_Dipole_Debye 0.10519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.592

PM7_LUMO_Energy_ev 3.555

PM7_COSMO_Area_square_ang 417.97

PM7_COSMO_Volue_cubic_ang 580.44

PM7_Electron_Affinity_ev -3.555

PM7_Ionization_Energy_ev 9.592

PM7_Energy_Gap_ev 13.147

PM7_Global_Hardness_ev 6.5735

PM7_Global_Softness_ev 0.15212596029512437

PM7_Chemical_Potential_ev -3.0185

PM7_Electronigativity_ev 3.0185

PM7_Back_Donation_Energy_ev -1.643375

PM7_Electrophilicity_ev 0.6930358446793945

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

SMILES C1CC2(C3CCC4C5CC(CCC5(CCC4(C3(CCC2C(C1)(C)C)C)C)C)(C)C)C

Canonical_SMILES CC1(C)CC[C@]2([C@@H](C1)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C

InChI 1/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3

InChI_3D 1S/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22+,23+,24-,27-,28+,29-,30-/m1/s1

AuxInfo 1/0/N:27,28,29,30,23,25,24,26,1,2,3,4,10,5,6,11,9,7,8,12,13,16,15,14,21,22,17,19,18,20/E:(1,2)(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s4;;s7;;s1;s9;;s2;s3;s4;s12s13;s7s9s16;s8s13;s5s14s15;s6s14s18;s11s12;s10s15;s17;s18;s19;s20;s21;s21;s22;s22;s1;s1;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;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:.0015,1.0247,0;3.5105,3.0678,0;2.6401,2.5522,0;2.6562,-.5039,0;.8832,1.536,0;3.5418,.0098,0;6.1565,1.5628,0;5.281,1.0517,0;7.0072,3.0915,0;;6.9982,4.0965,0;5.2574,4.0777,0;4.3987,2.5674,0;2.6493,1.5422,0;1.7702,.0051,0;5.2686,3.0777,0;6.1432,2.582,0;4.4023,1.5534,0;1.7692,1.0293,0;3.5317,1.0396,0;6.1179,4.5898,0;.8855,-.5114,0;5.2825,2.0729,0;3.533,2.0477,0;2.6365,.5315,0;5.0556,.1793,0;4.9756,5.9155,0;7.2253,5.9448,0;1.5307,-1.2754,0;-.2373,-1.8537,0;-.4909,.938,0;-.1699,1.4944,0;3.1849,3.4473,0;3.8278,3.4543,0;2.1486,2.4606,0;2.4642,3.0202,0;2.9784,-.8863,0;2.3356,-.8876,0;.5608,1.9182,0;1.2033,1.9201,0;4.0336,.1002,0;3.715,-.4592,0;6.648,1.6547,0;6.3311,1.0943,0;5.6042,.6702,0;4.9615,.6671,0;7.4988,3.1828,0;7.1825,2.6232,0;-.1713,-.4697,0;-.4923,.0873,0;7.1638,4.5683,0;7.4915,4.0147,0;4.7661,3.985,0;5.0805,4.5454,0;4.3943,3.0674,0;2.2147,1.7893,0;1.3365,.2538,0;5.6992,3.3318,0;5.0279,2.5033,0;5.537,1.6426,0;4.8521,1.8184,0;3.2859,1.6131,0;3.7802,2.4824,0;3.0984,2.2949,0;2.8854,.9651,0;2.3876,.0978,0;3.0701,.2826,0;4.8098,-.2561,0;5.3014,.6147,0;5.4911,-.0665,0;4.5968,5.5892,0;5.3544,6.2419,0;4.6492,6.2943,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;1.9127,-.9528,0;1.1487,-1.598,0;1.8533,-1.6574,0;.1462,-2.1745,0;-.5581,-2.2372,0;-.6208,-1.5329,0;

Duplicates ChEBI36481

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36481.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36481.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36481.sdf

Formula	C₃₀H₅₂
MW	412.74
InChIKey	VCNKUCWWHVTTBY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	12.88
logP	9.278
PSA	0
MR	134.194
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.27372
PM7_Total_Energy_ev	-4389.09747
PM7_Electronic_Energy_ev	-51545.86496
PM7_Dipole_Debye	0.10519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.592
PM7_LUMO_Energy_ev	3.555
PM7_COSMO_Area_square_ang	417.97
PM7_COSMO_Volue_cubic_ang	580.44
PM7_Electron_Affinity_ev	-3.555
PM7_Ionization_Energy_ev	9.592
PM7_Energy_Gap_ev	13.147
PM7_Global_Hardness_ev	6.5735
PM7_Global_Softness_ev	0.15212596029512437
PM7_Chemical_Potential_ev	-3.0185
PM7_Electronigativity_ev	3.0185
PM7_Back_Donation_Energy_ev	-1.643375
PM7_Electrophilicity_ev	0.6930358446793945
OPENEYE_Name	(4~{a}~{S},6~{a}~{R},6~{a}~{R},6~{b}~{R},8~{a}~{R},12~{a}~{S},14~{a}~{R},14~{b}~{S})-4,4,6~{a},6~{b},8~{a},11,11,14~{b}-octamethyl-1,2,3,4~{a},5,6,6~{a},7,8,9,10,12,12~{a},13,14,14~{a}-hexadecahydropicene
SMILES	C1CC2(C3CCC4C5CC(CCC5(CCC4(C3(CCC2C(C1)(C)C)C)C)C)(C)C)C
Canonical_SMILES	CC1(C)CC[C@]2([C@@H](C1)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCCC1(C)C)C
InChI	1/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3
InChI_3D	1S/C30H52/c1-25(2)16-17-27(5)18-19-29(7)21(22(27)20-25)10-11-24-28(6)14-9-13-26(3,4)23(28)12-15-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22+,23+,24-,27-,28+,29-,30-/m1/s1
AuxInfo	1/0/N:27,28,29,30,23,25,24,26,1,2,3,4,10,5,6,11,9,7,8,12,13,16,15,14,21,22,17,19,18,20/E:(1,2)(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;s4;;s7;;s1;s9;;s2;s3;s4;s12s13;s7s9s16;s8s13;s5s14s15;s6s14s18;s11s12;s10s15;s17;s18;s19;s20;s21;s21;s22;s22;s1;s1;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;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;/rC:.0015,1.0247,0;3.5105,3.0678,0;2.6401,2.5522,0;2.6562,-.5039,0;.8832,1.536,0;3.5418,.0098,0;6.1565,1.5628,0;5.281,1.0517,0;7.0072,3.0915,0;;6.9982,4.0965,0;5.2574,4.0777,0;4.3987,2.5674,0;2.6493,1.5422,0;1.7702,.0051,0;5.2686,3.0777,0;6.1432,2.582,0;4.4023,1.5534,0;1.7692,1.0293,0;3.5317,1.0396,0;6.1179,4.5898,0;.8855,-.5114,0;5.2825,2.0729,0;3.533,2.0477,0;2.6365,.5315,0;5.0556,.1793,0;4.9756,5.9155,0;7.2253,5.9448,0;1.5307,-1.2754,0;-.2373,-1.8537,0;-.4909,.938,0;-.1699,1.4944,0;3.1849,3.4473,0;3.8278,3.4543,0;2.1486,2.4606,0;2.4642,3.0202,0;2.9784,-.8863,0;2.3356,-.8876,0;.5608,1.9182,0;1.2033,1.9201,0;4.0336,.1002,0;3.715,-.4592,0;6.648,1.6547,0;6.3311,1.0943,0;5.6042,.6702,0;4.9615,.6671,0;7.4988,3.1828,0;7.1825,2.6232,0;-.1713,-.4697,0;-.4923,.0873,0;7.1638,4.5683,0;7.4915,4.0147,0;4.7661,3.985,0;5.0805,4.5454,0;4.3943,3.0674,0;2.2147,1.7893,0;1.3365,.2538,0;5.6992,3.3318,0;5.0279,2.5033,0;5.537,1.6426,0;4.8521,1.8184,0;3.2859,1.6131,0;3.7802,2.4824,0;3.0984,2.2949,0;2.8854,.9651,0;2.3876,.0978,0;3.0701,.2826,0;4.8098,-.2561,0;5.3014,.6147,0;5.4911,-.0665,0;4.5968,5.5892,0;5.3544,6.2419,0;4.6492,6.2943,0;6.8382,6.2612,0;7.6125,5.6284,0;7.5417,6.332,0;1.9127,-.9528,0;1.1487,-1.598,0;1.8533,-1.6574,0;.1462,-2.1745,0;-.5581,-2.2372,0;-.6208,-1.5329,0;
Duplicates	ChEBI36481
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36481.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36481.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36481.sdf