CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35711 (11636)

Formula C₃₀H₅₂

MW 412.74

InChIKey OOTXFYSZXCPMPG-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 10

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 12.57

logP 9.1339

PSA 0

MR 134.454

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.61961

PM7_Total_Energy_ev -4388.70456

PM7_Electronic_Energy_ev -51718.05731

PM7_Dipole_Debye 0.08574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.58

PM7_LUMO_Energy_ev 3.534

PM7_COSMO_Area_square_ang 418.25

PM7_COSMO_Volue_cubic_ang 579.68

PM7_Electron_Affinity_ev -3.534

PM7_Ionization_Energy_ev 9.58

PM7_Energy_Gap_ev 13.114

PM7_Global_Hardness_ev 6.557

PM7_Global_Softness_ev 0.15250876925423212

PM7_Chemical_Potential_ev -3.023

PM7_Electronigativity_ev 3.023

PM7_Back_Donation_Energy_ev -1.63925

PM7_Electrophilicity_ev 0.6968529052920543

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

SMILES C1CC2(C3CCC4C5C(C(CCC5(CCC4(C3(CCC2C(C1)(C)C)C)C)C)C)C)C

Canonical_SMILES C[C@@H]1CC[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)CCCC1(C)C)C

InChI 1/C30H52/c1-20-12-16-27(5)18-19-29(7)22(25(27)21(20)2)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3

InChI_3D 1S/C30H52/c1-20-12-16-27(5)18-19-29(7)22(25(27)21(20)2)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t20-,21+,22-,23+,24-,25+,27-,28+,29-,30-/m1/s1

AuxInfo 1/0/N:23,24,29,30,25,27,26,28,1,2,3,5,4,11,6,8,7,9,10,16,17,12,14,13,15,22,18,20,19,21/E:(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1;s4;s5;;s9;s1;s2;s3;s4;s12;s5;s15s16;s8s9s15;s10s12;s6s13s14;s7s13s19;s11s14;s16;s17;s18;s19;s20;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;s13;s14;s15;s16;s17;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:6.1179,4.5898,0;2.6401,2.5522,0;3.5105,3.0678,0;6.1565,1.5628,0;;5.2574,4.0777,0;5.281,1.0517,0;.8855,-.5114,0;2.6562,-.5039,0;3.5418,.0098,0;6.9982,4.0965,0;2.6493,1.5422,0;4.3987,2.5674,0;6.1432,2.582,0;1.7692,1.0293,0;.0015,1.0247,0;.8832,1.536,0;1.7702,.0051,0;3.5317,1.0396,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;-1.722,.7214,0;-.2452,2.8736,0;.9027,.5026,0;2.6696,.5328,0;5.276,2.0777,0;4.4149,-.1966,0;8.7278,3.411,0;7.3578,2.155,0;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;6.648,1.6547,0;6.3311,1.0943,0;-.1713,-.4697,0;-.4923,.0873,0;4.7661,3.985,0;5.0805,4.5454,0;5.6042,.6702,0;4.9615,.6671,0;1.2081,-.8934,0;.5647,-.8949,0;2.9784,-.8863,0;2.3356,-.8876,0;4.0336,.1002,0;3.715,-.4593,0;7.1638,4.5683,0;7.4915,4.0147,0;3.0804,1.7954,0;3.9675,2.3144,0;6.1389,3.082,0;1.7672,1.5293,0;-.1699,1.4944,0;1.2033,1.9201,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2144,.6347,0;.137,3.196,0;-.6274,2.5512,0;-.5676,3.2558,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;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;4.9149,-.193,0;3.9149,-.2001,0;4.4185,-.6965,0;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 ChEBI35711;ChEBI72618

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35711.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35711.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35711.sdf

Formula	C₃₀H₅₂
MW	412.74
InChIKey	OOTXFYSZXCPMPG-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	10
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	12.57
logP	9.1339
PSA	0
MR	134.454
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.61961
PM7_Total_Energy_ev	-4388.70456
PM7_Electronic_Energy_ev	-51718.05731
PM7_Dipole_Debye	0.08574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.58
PM7_LUMO_Energy_ev	3.534
PM7_COSMO_Area_square_ang	418.25
PM7_COSMO_Volue_cubic_ang	579.68
PM7_Electron_Affinity_ev	-3.534
PM7_Ionization_Energy_ev	9.58
PM7_Energy_Gap_ev	13.114
PM7_Global_Hardness_ev	6.557
PM7_Global_Softness_ev	0.15250876925423212
PM7_Chemical_Potential_ev	-3.023
PM7_Electronigativity_ev	3.023
PM7_Back_Donation_Energy_ev	-1.63925
PM7_Electrophilicity_ev	0.6968529052920543
OPENEYE_Name	(1~{S},2~{R},4~{a}~{R},6~{a}~{R},6~{a}~{R},6~{b}~{R},8~{a}~{S},12~{a}~{S},14~{a}~{R},14~{b}~{S})-1,2,4~{a},6~{a},6~{b},9,9,12~{a}-octamethyl-2,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14,14~{a},14~{b}-hexadecahydro-1~{H}-picene
SMILES	C1CC2(C3CCC4C5C(C(CCC5(CCC4(C3(CCC2C(C1)(C)C)C)C)C)C)C)C
Canonical_SMILES	C[C@@H]1CC[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)CCCC1(C)C)C
InChI	1/C30H52/c1-20-12-16-27(5)18-19-29(7)22(25(27)21(20)2)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3
InChI_3D	1S/C30H52/c1-20-12-16-27(5)18-19-29(7)22(25(27)21(20)2)10-11-24-28(6)15-9-14-26(3,4)23(28)13-17-30(24,29)8/h20-25H,9-19H2,1-8H3/t20-,21+,22-,23+,24-,25+,27-,28+,29-,30-/m1/s1
AuxInfo	1/0/N:23,24,29,30,25,27,26,28,1,2,3,5,4,11,6,8,7,9,10,16,17,12,14,13,15,22,18,20,19,21/E:(3,4)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;s1;s4;s5;;s9;s1;s2;s3;s4;s12;s5;s15s16;s8s9s15;s10s12;s6s13s14;s7s13s19;s11s14;s16;s17;s18;s19;s20;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;s13;s14;s15;s16;s17;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:6.1179,4.5898,0;2.6401,2.5522,0;3.5105,3.0678,0;6.1565,1.5628,0;;5.2574,4.0777,0;5.281,1.0517,0;.8855,-.5114,0;2.6562,-.5039,0;3.5418,.0098,0;6.9982,4.0965,0;2.6493,1.5422,0;4.3987,2.5674,0;6.1432,2.582,0;1.7692,1.0293,0;.0015,1.0247,0;.8832,1.536,0;1.7702,.0051,0;3.5317,1.0396,0;5.2686,3.0777,0;4.4023,1.5534,0;7.0072,3.0915,0;-1.722,.7214,0;-.2452,2.8736,0;.9027,.5026,0;2.6696,.5328,0;5.276,2.0777,0;4.4149,-.1966,0;8.7278,3.411,0;7.3578,2.155,0;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;6.648,1.6547,0;6.3311,1.0943,0;-.1713,-.4697,0;-.4923,.0873,0;4.7661,3.985,0;5.0805,4.5454,0;5.6042,.6702,0;4.9615,.6671,0;1.2081,-.8934,0;.5647,-.8949,0;2.9784,-.8863,0;2.3356,-.8876,0;4.0336,.1002,0;3.715,-.4593,0;7.1638,4.5683,0;7.4915,4.0147,0;3.0804,1.7954,0;3.9675,2.3144,0;6.1389,3.082,0;1.7672,1.5293,0;-.1699,1.4944,0;1.2033,1.9201,0;-1.6354,.229,0;-1.8087,1.2138,0;-2.2144,.6347,0;.137,3.196,0;-.6274,2.5512,0;-.5676,3.2558,0;.654,.0688,0;.469,.7513,0;1.1515,.9363,0;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;4.9149,-.193,0;3.9149,-.2001,0;4.4185,-.6965,0;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	ChEBI35711;ChEBI72618
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35711.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35711.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035500-0000035749/ChEBI35711.sdf