CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36473 (11848)

Formula C₃₀H₅₂

MW 412.74

InChIKey QDUDLLAGYKHBNK-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 -81.8179

PM7_Total_Energy_ev -4388.72562

PM7_Electronic_Energy_ev -51601.58135

PM7_Dipole_Debye 0.00795

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.564

PM7_LUMO_Energy_ev 3.519

PM7_COSMO_Area_square_ang 416.92

PM7_COSMO_Volue_cubic_ang 578.92

PM7_Electron_Affinity_ev -3.519

PM7_Ionization_Energy_ev 9.564

PM7_Energy_Gap_ev 13.083

PM7_Global_Hardness_ev 6.5415

PM7_Global_Softness_ev 0.15287013681877246

PM7_Chemical_Potential_ev -3.0225

PM7_Electronigativity_ev 3.0225

PM7_Back_Donation_Energy_ev -1.635375

PM7_Electrophilicity_ev 0.6982730451731254

OPENEYE_Name (4~{a}~{S},6~{a}~{R},6~{a}~{R},6~{b}~{R},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{S})-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}-hexadecahydropicene

SMILES C1CC2(C3CCC4C5(CCCC(C5CCC4(C3(CCC2C(C1)(C)C)C)C)(C)C)C)C

Canonical_SMILES C[C@@]12CC[C@@H]3[C@]([C@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)(C)CCCC3(C)C

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

InChI_3D 1S/C30H52/c1-25(2)15-9-17-27(5)21(25)13-19-29(7)23(27)11-12-24-28(6)18-10-16-26(3,4)22(28)14-20-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22-,23+,24+,27-,28-,29+,30+/m0/s1

AuxInfo 1/0/N:27,28,29,30,23,24,25,26,1,2,3,4,5,6,11,12,7,8,9,10,15,16,13,14,21,22,17,18,19,20/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1;s2;s5;s6;s1;s2;s3;s4;s5;s6;s7s13s15;s8s14s16;s9s13;s10s14s19;s11s15;s12s16;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;6.1179,4.5898,0;2.6401,2.5522,0;3.5105,3.0678,0;2.6562,-.5039,0;6.1565,1.5628,0;.8832,1.536,0;5.2574,4.0777,0;3.5418,.0098,0;5.281,1.0517,0;;6.9982,4.0965,0;2.6493,1.5422,0;4.3987,2.5674,0;1.7702,.0051,0;6.1432,2.582,0;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;1.5307,-1.2754,0;-.2373,-1.8537,0;8.7278,3.411,0;7.3578,2.155,0;-.4909,.938,0;-.1699,1.4944,0;5.7915,4.9686,0;6.4343,4.977,0;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;.5608,1.9182,0;1.2033,1.9201,0;4.7661,3.985,0;5.0805,4.5454,0;4.0336,.1002,0;3.715,-.4593,0;5.6042,.6702,0;4.9615,.6671,0;-.1713,-.4697,0;-.4923,.0873,0;7.1638,4.5683,0;7.4915,4.0147,0;2.2147,1.7893,0;4.3943,3.0674,0;1.3365,.2538,0;6.1389,3.082,0;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;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;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;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;

Duplicates ChEBI36473

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36473.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36473.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36473.sdf

Formula	C₃₀H₅₂
MW	412.74
InChIKey	QDUDLLAGYKHBNK-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	-81.8179
PM7_Total_Energy_ev	-4388.72562
PM7_Electronic_Energy_ev	-51601.58135
PM7_Dipole_Debye	0.00795
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.564
PM7_LUMO_Energy_ev	3.519
PM7_COSMO_Area_square_ang	416.92
PM7_COSMO_Volue_cubic_ang	578.92
PM7_Electron_Affinity_ev	-3.519
PM7_Ionization_Energy_ev	9.564
PM7_Energy_Gap_ev	13.083
PM7_Global_Hardness_ev	6.5415
PM7_Global_Softness_ev	0.15287013681877246
PM7_Chemical_Potential_ev	-3.0225
PM7_Electronigativity_ev	3.0225
PM7_Back_Donation_Energy_ev	-1.635375
PM7_Electrophilicity_ev	0.6982730451731254
OPENEYE_Name	(4~{a}~{S},6~{a}~{R},6~{a}~{R},6~{b}~{R},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{S})-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}-hexadecahydropicene
SMILES	C1CC2(C3CCC4C5(CCCC(C5CCC4(C3(CCC2C(C1)(C)C)C)C)(C)C)C)C
Canonical_SMILES	C[C@@]12CC[C@@H]3[C@]([C@H]1CC[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)(C)CCCC3(C)C
InChI	1/C30H52/c1-25(2)15-9-17-27(5)21(25)13-19-29(7)23(27)11-12-24-28(6)18-10-16-26(3,4)22(28)14-20-30(24,29)8/h21-24H,9-20H2,1-8H3
InChI_3D	1S/C30H52/c1-25(2)15-9-17-27(5)21(25)13-19-29(7)23(27)11-12-24-28(6)18-10-16-26(3,4)22(28)14-20-30(24,29)8/h21-24H,9-20H2,1-8H3/t21-,22-,23+,24+,27-,28-,29+,30+/m0/s1
AuxInfo	1/0/N:27,28,29,30,23,24,25,26,1,2,3,4,5,6,11,12,7,8,9,10,15,16,13,14,21,22,17,18,19,20/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1;s2;s5;s6;s1;s2;s3;s4;s5;s6;s7s13s15;s8s14s16;s9s13;s10s14s19;s11s15;s12s16;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;6.1179,4.5898,0;2.6401,2.5522,0;3.5105,3.0678,0;2.6562,-.5039,0;6.1565,1.5628,0;.8832,1.536,0;5.2574,4.0777,0;3.5418,.0098,0;5.281,1.0517,0;;6.9982,4.0965,0;2.6493,1.5422,0;4.3987,2.5674,0;1.7702,.0051,0;6.1432,2.582,0;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;1.5307,-1.2754,0;-.2373,-1.8537,0;8.7278,3.411,0;7.3578,2.155,0;-.4909,.938,0;-.1699,1.4944,0;5.7915,4.9686,0;6.4343,4.977,0;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;.5608,1.9182,0;1.2033,1.9201,0;4.7661,3.985,0;5.0805,4.5454,0;4.0336,.1002,0;3.715,-.4593,0;5.6042,.6702,0;4.9615,.6671,0;-.1713,-.4697,0;-.4923,.0873,0;7.1638,4.5683,0;7.4915,4.0147,0;2.2147,1.7893,0;4.3943,3.0674,0;1.3365,.2538,0;6.1389,3.082,0;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;3.024,2.0357,0;4.024,2.0434,0;3.5201,2.5396,0;5.0144,2.489,0;5.518,1.6251,0;5.6982,2.3088,0;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;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;
Duplicates	ChEBI36473
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36473.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36473.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36473.sdf