CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8286 (3713)

Formula C₂₈H₄₈O

MW 400.69

InChIKey HXQRIQXPGMPSRW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 81

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 8.96

logP 7.6127

PSA 20.23

MR 126.262

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.35104

PM7_Total_Energy_ev -4383.99188

PM7_Electronic_Energy_ev -46379.95494

PM7_Dipole_Debye 2.22368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.682

PM7_LUMO_Energy_ev 2.577

PM7_COSMO_Area_square_ang 438.03

PM7_COSMO_Volue_cubic_ang 565.48

PM7_Electron_Affinity_ev -2.577

PM7_Ionization_Energy_ev 9.682

PM7_Energy_Gap_ev 12.259

PM7_Global_Hardness_ev 6.1295

PM7_Global_Softness_ev 0.16314544416347174

PM7_Chemical_Potential_ev -3.5525

PM7_Electronigativity_ev 3.5525

PM7_Back_Donation_Energy_ev -1.532375

PM7_Electrophilicity_ev 1.02946865568154

OPENEYE_Name (1~{S},3~{R},6~{S},8~{S},11~{S},12~{S},15~{R},16~{R})-15-[(1~{R})-1,5-dimethylhexyl]-12,16-dimethyl-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

SMILES C1CC2C3(CCC4(C2(CCC4C(C)CCCC(C)C)C)C)CC35C1CC(CC5)O

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)CC[C@@H](C2)O)C)C)C

InChI 1/C28H48O/c1-19(2)7-6-8-20(3)23-12-13-26(5)24-10-9-21-17-22(29)11-14-27(21)18-28(24,27)16-15-25(23,26)4/h19-24,29H,6-18H2,1-5H3

InChI_3D 1S/C28H48O/c1-19(2)7-6-8-20(3)23-12-13-26(5)24-10-9-21-17-22(29)11-14-27(21)18-28(24,27)16-15-25(23,26)4/h19-24,29H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25-,26+,27-,28+/m1/s1

AuxInfo 1/0/N:22,23,21,20,19,24,26,25,1,2,4,3,7,5,8,6,9,10,28,27,11,14,13,12,18,17,15,16,29/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;;s3;s6;;;s1s9;s2;s3;s4s9;s5s10s11;s6s10s12s15;s7s12;s8s13s17;s17;s18;;;;;s24;s24;s13s21s25;s22s23s26;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:2.6153,-.505,0;3.4871,-.0053,0;5.8974,2.0004,0;.005,1.0097,0;.8773,1.5129,0;2.6131,2.5063,0;5.3074,1.1885,0;3.4855,3.0054,0;.867,-.5064,0;1.7429,2.0061,0;1.7495,-.0047,0;3.4836,1.003,0;5.3075,2.8123,0;;1.7464,1,0;2.6161,1.5062,0;4.353,1.4987,0;4.353,2.5023,0;4.5311,-.2422,0;3.4865,2.0031,0;4.1892,5.3246,0;7.8435,6.9513,0;9.1637,6.4444,0;6.423,5.2244,0;5.5094,4.8177,0;7.3366,5.6311,0;4.5958,4.4111,0;8.2501,6.0377,0;-.6068,-1.6414,0;2.9358,-.8887,0;2.2934,-.8876,0;3.9794,.0822,0;3.6577,-.4753,0;6.269,2.335,0;6.269,1.6658,0;-.4877,.9246,0;-.1651,1.4799,0;.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;1.186,-.8914,0;.5435,-.8876,0;1.2502,2.0912,0;1.9122,2.4766,0;1.7477,-.5047,0;3.0508,.7527,0;5.7405,3.0623,0;-.492,.0893,0;5.0285,-.1913,0;4.0337,-.2931,0;4.582,-.7396,0;3.7361,1.5699,0;3.2369,2.4364,0;3.0532,1.7536,0;3.7324,5.1213,0;4.646,5.528,0;3.9858,5.7814,0;7.3867,6.748,0;8.3003,7.1546,0;7.6402,7.4081,0;8.9604,6.9012,0;9.3671,5.9876,0;9.6205,6.6477,0;6.2197,5.6812,0;6.6263,4.7676,0;5.7127,4.3609,0;5.3061,5.2745,0;7.1332,6.0878,0;7.5399,5.1743,0;4.139,4.2077,0;8.4535,5.5809,0;-1.0996,-1.7258,0;

Duplicates ChEBI8286

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8286.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8286.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8286.sdf

Formula	C₂₈H₄₈O
MW	400.69
InChIKey	HXQRIQXPGMPSRW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	81
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	8.96
logP	7.6127
PSA	20.23
MR	126.262
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.35104
PM7_Total_Energy_ev	-4383.99188
PM7_Electronic_Energy_ev	-46379.95494
PM7_Dipole_Debye	2.22368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.682
PM7_LUMO_Energy_ev	2.577
PM7_COSMO_Area_square_ang	438.03
PM7_COSMO_Volue_cubic_ang	565.48
PM7_Electron_Affinity_ev	-2.577
PM7_Ionization_Energy_ev	9.682
PM7_Energy_Gap_ev	12.259
PM7_Global_Hardness_ev	6.1295
PM7_Global_Softness_ev	0.16314544416347174
PM7_Chemical_Potential_ev	-3.5525
PM7_Electronigativity_ev	3.5525
PM7_Back_Donation_Energy_ev	-1.532375
PM7_Electrophilicity_ev	1.02946865568154
OPENEYE_Name	(1~{S},3~{R},6~{S},8~{S},11~{S},12~{S},15~{R},16~{R})-15-[(1~{R})-1,5-dimethylhexyl]-12,16-dimethyl-pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol
SMILES	C1CC2C3(CCC4(C2(CCC4C(C)CCCC(C)C)C)C)CC35C1CC(CC5)O
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)CC[C@@H](C2)O)C)C)C
InChI	1/C28H48O/c1-19(2)7-6-8-20(3)23-12-13-26(5)24-10-9-21-17-22(29)11-14-27(21)18-28(24,27)16-15-25(23,26)4/h19-24,29H,6-18H2,1-5H3
InChI_3D	1S/C28H48O/c1-19(2)7-6-8-20(3)23-12-13-26(5)24-10-9-21-17-22(29)11-14-27(21)18-28(24,27)16-15-25(23,26)4/h19-24,29H,6-18H2,1-5H3/t20-,21+,22+,23-,24+,25-,26+,27-,28+/m1/s1
AuxInfo	1/0/N:22,23,21,20,19,24,26,25,1,2,4,3,7,5,8,6,9,10,28,27,11,14,13,12,18,17,15,16,29/E:(1,2)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s4;;s3;s6;;;s1s9;s2;s3;s4s9;s5s10s11;s6s10s12s15;s7s12;s8s13s17;s17;s18;;;;;s24;s24;s13s21s25;s22s23s26;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;/rC:2.6153,-.505,0;3.4871,-.0053,0;5.8974,2.0004,0;.005,1.0097,0;.8773,1.5129,0;2.6131,2.5063,0;5.3074,1.1885,0;3.4855,3.0054,0;.867,-.5064,0;1.7429,2.0061,0;1.7495,-.0047,0;3.4836,1.003,0;5.3075,2.8123,0;;1.7464,1,0;2.6161,1.5062,0;4.353,1.4987,0;4.353,2.5023,0;4.5311,-.2422,0;3.4865,2.0031,0;4.1892,5.3246,0;7.8435,6.9513,0;9.1637,6.4444,0;6.423,5.2244,0;5.5094,4.8177,0;7.3366,5.6311,0;4.5958,4.4111,0;8.2501,6.0377,0;-.6068,-1.6414,0;2.9358,-.8887,0;2.2934,-.8876,0;3.9794,.0822,0;3.6577,-.4753,0;6.269,2.335,0;6.269,1.6658,0;-.4877,.9246,0;-.1651,1.4799,0;.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;1.186,-.8914,0;.5435,-.8876,0;1.2502,2.0912,0;1.9122,2.4766,0;1.7477,-.5047,0;3.0508,.7527,0;5.7405,3.0623,0;-.492,.0893,0;5.0285,-.1913,0;4.0337,-.2931,0;4.582,-.7396,0;3.7361,1.5699,0;3.2369,2.4364,0;3.0532,1.7536,0;3.7324,5.1213,0;4.646,5.528,0;3.9858,5.7814,0;7.3867,6.748,0;8.3003,7.1546,0;7.6402,7.4081,0;8.9604,6.9012,0;9.3671,5.9876,0;9.6205,6.6477,0;6.2197,5.6812,0;6.6263,4.7676,0;5.7127,4.3609,0;5.3061,5.2745,0;7.1332,6.0878,0;7.5399,5.1743,0;4.139,4.2077,0;8.4535,5.5809,0;-1.0996,-1.7258,0;
Duplicates	ChEBI8286
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8286.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8286.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/ChEBI8286.sdf