CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37778 (12158)

Formula C₃₀H₅₂

MW 412.74

InChIKey BSLYZLYLUUIFGZ-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 5

Unbranched_Chain 3

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 12.81

logP 9.278

PSA 0

MR 134.454

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.75548

PM7_Total_Energy_ev -4388.55017

PM7_Electronic_Energy_ev -49144.86499

PM7_Dipole_Debye 0.26913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.419

PM7_LUMO_Energy_ev 2.821

PM7_COSMO_Area_square_ang 453.05

PM7_COSMO_Volue_cubic_ang 595.88

PM7_Electron_Affinity_ev -2.821

PM7_Ionization_Energy_ev 9.419

PM7_Energy_Gap_ev 12.24

PM7_Global_Hardness_ev 6.12

PM7_Global_Softness_ev 0.16339869281045752

PM7_Chemical_Potential_ev -3.299

PM7_Electronigativity_ev 3.299

PM7_Back_Donation_Energy_ev -1.53

PM7_Electrophilicity_ev 0.8891667483660131

OPENEYE_Name (1~{S},3~{R},8~{S},11~{S},12~{S},15~{R},16~{R})-15-[(1~{R})-1,5-dimethylhexyl]-7,7,12,16-tetramethyl-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane

SMILES C1CC23CC24CCC5(C(CCC5(C4CCC3C(C1)(C)C)C)C(C)CCCC(C)C)C

Canonical_SMILES CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCCC2(C)C)C)C)C

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

InChI_3D 1S/C30H52/c1-21(2)10-8-11-22(3)23-14-17-28(7)25-13-12-24-26(4,5)15-9-16-29(24)20-30(25,29)19-18-27(23,28)6/h21-25H,8-20H2,1-7H3/t22-,23-,24+,25+,27-,28+,29-,30+/m1/s1

AuxInfo 1/0/N:24,25,23,21,22,20,19,26,1,28,27,3,2,4,9,5,7,8,6,10,30,29,13,12,11,18,17,16,15,14/E:(1,2)(4,5)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;;s4;s6;s1;;s2;s3;s4;s6s10s11;s5s10s12s14;s7s11;s8s13s16;s9s12;s16;s17;s18;s18;;;;;s26;s26;s13s23s27;s24s25s28;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:.005,1.0097,0;3.4871,-.0053,0;2.6153,-.505,0;5.8974,2.0004,0;.8773,1.5129,0;2.6131,2.5063,0;5.3074,1.1885,0;3.4855,3.0054,0;;1.7429,2.0061,0;3.4836,1.003,0;1.7495,-.0047,0;5.3075,2.8123,0;2.6161,1.5062,0;1.7464,1,0;4.353,1.4987,0;4.353,2.5023,0;.867,-.5064,0;4.5311,-.2422,0;3.4865,2.0031,0;1.9837,-1.8538,0;-.2653,-1.8407,0;5.5094,4.8177,0;3.8828,8.472,0;2.5625,8.979,0;3.7825,6.2382,0;4.1892,5.3246,0;3.3758,7.1518,0;4.5958,4.4111,0;2.9692,8.0654,0;-.4877,.9246,0;-.1651,1.4799,0;3.9794,.0822,0;3.6577,-.4753,0;2.9358,-.8887,0;2.2934,-.8876,0;6.269,2.335,0;6.269,1.6658,0;.5572,1.897,0;1.2012,1.8938,0;2.1208,2.4191,0;2.4429,2.9764,0;5.7404,.9385,0;5.104,.7317,0;3.1654,3.3895,0;3.8079,3.3876,0;-.1734,-.469,0;-.492,.0893,0;1.2502,2.0912,0;1.9122,2.4766,0;3.0508,.7527,0;1.7477,-.5047,0;5.7405,3.0623,0;4.0337,-.2931,0;5.0285,-.1913,0;4.582,-.7396,0;3.7361,1.5699,0;3.2369,2.4364,0;3.0532,1.7536,0;2.3686,-1.5348,0;1.5987,-2.1729,0;2.3027,-2.2388,0;.1159,-2.1642,0;-.6466,-1.5172,0;-.5889,-2.2219,0;5.7127,4.3609,0;5.3061,5.2745,0;5.9662,5.0211,0;4.0861,8.0153,0;3.6794,8.9288,0;4.3396,8.6754,0;3.0193,9.1823,0;2.1057,8.7756,0;2.3592,9.4357,0;3.3257,6.0349,0;4.2393,6.4416,0;4.646,5.528,0;3.7324,5.1213,0;3.8326,7.3551,0;2.9191,6.9485,0;4.139,4.2077,0;2.5124,7.862,0;

Duplicates ChEBI37778

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37778.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37778.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37778.sdf

Formula	C₃₀H₅₂
MW	412.74
InChIKey	BSLYZLYLUUIFGZ-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	5
Unbranched_Chain	3
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	12.81
logP	9.278
PSA	0
MR	134.454
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.75548
PM7_Total_Energy_ev	-4388.55017
PM7_Electronic_Energy_ev	-49144.86499
PM7_Dipole_Debye	0.26913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.419
PM7_LUMO_Energy_ev	2.821
PM7_COSMO_Area_square_ang	453.05
PM7_COSMO_Volue_cubic_ang	595.88
PM7_Electron_Affinity_ev	-2.821
PM7_Ionization_Energy_ev	9.419
PM7_Energy_Gap_ev	12.24
PM7_Global_Hardness_ev	6.12
PM7_Global_Softness_ev	0.16339869281045752
PM7_Chemical_Potential_ev	-3.299
PM7_Electronigativity_ev	3.299
PM7_Back_Donation_Energy_ev	-1.53
PM7_Electrophilicity_ev	0.8891667483660131
OPENEYE_Name	(1~{S},3~{R},8~{S},11~{S},12~{S},15~{R},16~{R})-15-[(1~{R})-1,5-dimethylhexyl]-7,7,12,16-tetramethyl-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane
SMILES	C1CC23CC24CCC5(C(CCC5(C4CCC3C(C1)(C)C)C)C(C)CCCC(C)C)C
Canonical_SMILES	CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CCCC2(C)C)C)C)C
InChI	1/C30H52/c1-21(2)10-8-11-22(3)23-14-17-28(7)25-13-12-24-26(4,5)15-9-16-29(24)20-30(25,29)19-18-27(23,28)6/h21-25H,8-20H2,1-7H3
InChI_3D	1S/C30H52/c1-21(2)10-8-11-22(3)23-14-17-28(7)25-13-12-24-26(4,5)15-9-16-29(24)20-30(25,29)19-18-27(23,28)6/h21-25H,8-20H2,1-7H3/t22-,23-,24+,25+,27-,28+,29-,30+/m1/s1
AuxInfo	1/0/N:24,25,23,21,22,20,19,26,1,28,27,3,2,4,9,5,7,8,6,10,30,29,13,12,11,18,17,16,15,14/E:(1,2)(4,5)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1;;s4;s6;s1;;s2;s3;s4;s6s10s11;s5s10s12s14;s7s11;s8s13s16;s9s12;s16;s17;s18;s18;;;;;s26;s26;s13s23s27;s24s25s28;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;/rC:.005,1.0097,0;3.4871,-.0053,0;2.6153,-.505,0;5.8974,2.0004,0;.8773,1.5129,0;2.6131,2.5063,0;5.3074,1.1885,0;3.4855,3.0054,0;;1.7429,2.0061,0;3.4836,1.003,0;1.7495,-.0047,0;5.3075,2.8123,0;2.6161,1.5062,0;1.7464,1,0;4.353,1.4987,0;4.353,2.5023,0;.867,-.5064,0;4.5311,-.2422,0;3.4865,2.0031,0;1.9837,-1.8538,0;-.2653,-1.8407,0;5.5094,4.8177,0;3.8828,8.472,0;2.5625,8.979,0;3.7825,6.2382,0;4.1892,5.3246,0;3.3758,7.1518,0;4.5958,4.4111,0;2.9692,8.0654,0;-.4877,.9246,0;-.1651,1.4799,0;3.9794,.0822,0;3.6577,-.4753,0;2.9358,-.8887,0;2.2934,-.8876,0;6.269,2.335,0;6.269,1.6658,0;.5572,1.897,0;1.2012,1.8938,0;2.1208,2.4191,0;2.4429,2.9764,0;5.7404,.9385,0;5.104,.7317,0;3.1654,3.3895,0;3.8079,3.3876,0;-.1734,-.469,0;-.492,.0893,0;1.2502,2.0912,0;1.9122,2.4766,0;3.0508,.7527,0;1.7477,-.5047,0;5.7405,3.0623,0;4.0337,-.2931,0;5.0285,-.1913,0;4.582,-.7396,0;3.7361,1.5699,0;3.2369,2.4364,0;3.0532,1.7536,0;2.3686,-1.5348,0;1.5987,-2.1729,0;2.3027,-2.2388,0;.1159,-2.1642,0;-.6466,-1.5172,0;-.5889,-2.2219,0;5.7127,4.3609,0;5.3061,5.2745,0;5.9662,5.0211,0;4.0861,8.0153,0;3.6794,8.9288,0;4.3396,8.6754,0;3.0193,9.1823,0;2.1057,8.7756,0;2.3592,9.4357,0;3.3257,6.0349,0;4.2393,6.4416,0;4.646,5.528,0;3.7324,5.1213,0;3.8326,7.3551,0;2.9191,6.9485,0;4.139,4.2077,0;2.5124,7.862,0;
Duplicates	ChEBI37778
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37778.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37778.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037750-0000037999/ChEBI37778.sdf