CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28164_t0 (8068)

Formula C₂₇H₄₆O₂

MW 402.66

InChIKey PRYIJAGAEJZDBO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 10

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.3

logP 6.5999

PSA 32.76

MR 123.098

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.29325

PM7_Total_Energy_ev -4529.17312

PM7_Electronic_Energy_ev -46293.251

PM7_Dipole_Debye 2.49646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.049

PM7_LUMO_Energy_ev 2.306

PM7_COSMO_Area_square_ang 437.36

PM7_COSMO_Volue_cubic_ang 556.54

PM7_Electron_Affinity_ev -2.306

PM7_Ionization_Energy_ev 10.049

PM7_Energy_Gap_ev 12.355

PM7_Global_Hardness_ev 6.1775

PM7_Global_Softness_ev 0.16187778227438285

PM7_Chemical_Potential_ev -3.8715

PM7_Electronigativity_ev 3.8715

PM7_Back_Donation_Energy_ev -1.544375

PM7_Electrophilicity_ev 1.21315356131121

OPENEYE_Name (1~{S},2~{R},5~{S},7~{S},9~{R},11~{S},12~{S},15~{R},16~{R})-15-[(1~{R})-1,5-dimethylhexyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-5-ol

SMILES C1CC(C2(C1C3CC4C5(O4)CC(CCC5(C3CC2)C)O)C)C(C)CCCC(C)C

Canonical_SMILES CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)CC[C@@H](C3)O)O2)C)C

InChI 1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3

InChI_3D 1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1

AuxInfo 1/0/N:21,22,20,18,19,23,25,24,3,1,4,2,5,6,7,8,27,26,14,11,12,9,10,13,15,16,17,29,28/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2;s4;;;s1;s2;s7s9s10;s3;s7;s4s8;s5s9s12;s6s10;s8s13s16;s15;s16;;;;;s23;s23;s12s20s24;s21s22s25;s13s17;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:;2.9563,-.4158,0;-.309,-.9511,0;4.9637,1.8136,0;2.2872,-1.159,0;4.2946,1.0705,0;1.3601,1.6942,0;3.6765,2.9726,0;1,0,0;2.6473,.5352,0;1.6691,.7431,0;.5,-1.5388,0;2.0292,2.4373,0;4.6547,2.7647,0;1.309,-.9511,0;3.3164,1.2784,0;3.0074,2.2294,0;1.9781,-.2079,0;3.9855,2.0215,0;2.3401,-3.5825,0;.7798,-6.333,0;2.1921,-6.407,0;.1847,-4.1776,0;.9278,-3.5085,0;.8538,-4.9208,0;1.671,-2.8393,0;1.523,-5.6639,0;2.6984,3.1805,0;4.7157,4.5136,0;-.4891,.104,0;.0523,.4973,0;3.3978,-.1811,0;3.2641,-.8098,0;-.559,-1.3841,0;-.7658,-.7477,0;5.4052,2.0483,0;5.2715,1.4196,0;2.7112,-1.4239,0;2.0999,-1.6226,0;4.7186,.8055,0;4.1073,.6069,0;.9186,1.4595,0;1.0523,2.0882,0;3.2525,3.2375,0;3.8638,3.4362,0;.7966,.4568,0;3.1364,.4313,0;2.0037,1.1147,0;.1654,-1.9104,0;1.6577,2.7719,0;5.1498,2.8343,0;2.3497,-.5425,0;1.6066,.1267,0;2.3127,.1637,0;3.614,2.3561,0;4.3571,1.687,0;4.3201,2.3931,0;2.7117,-3.2479,0;2.6747,-3.9541,0;1.9685,-3.9171,0;.4452,-5.9615,0;1.1144,-6.7046,0;.4082,-6.6676,0;1.8205,-6.7416,0;2.5637,-6.0725,0;2.5266,-6.7786,0;-.1869,-4.5122,0;-.1499,-3.806,0;.5933,-3.1369,0;1.2624,-3.88,0;.4822,-5.2553,0;1.2254,-4.5862,0;2.0426,-2.5048,0;1.8945,-5.3293,0;5.1572,4.7483,0;

Duplicates ChEBI28164_t0;ChEBI28164_t1;ChEBI28344_t0;ChEBI28344_t1;ChEBI49305_t0;ChEBI49305_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28164_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28164_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28164_t0.sdf

Formula	C₂₇H₄₆O₂
MW	402.66
InChIKey	PRYIJAGAEJZDBO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	10
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.3
logP	6.5999
PSA	32.76
MR	123.098
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.29325
PM7_Total_Energy_ev	-4529.17312
PM7_Electronic_Energy_ev	-46293.251
PM7_Dipole_Debye	2.49646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.049
PM7_LUMO_Energy_ev	2.306
PM7_COSMO_Area_square_ang	437.36
PM7_COSMO_Volue_cubic_ang	556.54
PM7_Electron_Affinity_ev	-2.306
PM7_Ionization_Energy_ev	10.049
PM7_Energy_Gap_ev	12.355
PM7_Global_Hardness_ev	6.1775
PM7_Global_Softness_ev	0.16187778227438285
PM7_Chemical_Potential_ev	-3.8715
PM7_Electronigativity_ev	3.8715
PM7_Back_Donation_Energy_ev	-1.544375
PM7_Electrophilicity_ev	1.21315356131121
OPENEYE_Name	(1~{S},2~{R},5~{S},7~{S},9~{R},11~{S},12~{S},15~{R},16~{R})-15-[(1~{R})-1,5-dimethylhexyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-5-ol
SMILES	C1CC(C2(C1C3CC4C5(O4)CC(CCC5(C3CC2)C)O)C)C(C)CCCC(C)C
Canonical_SMILES	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@@H]2[C@]3([C@]1(C)CC[C@@H](C3)O)O2)C)C
InChI	1/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3
InChI_3D	1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24-27(29-24)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27-/m1/s1
AuxInfo	1/0/N:21,22,20,18,19,23,25,24,3,1,4,2,5,6,7,8,27,26,14,11,12,9,10,13,15,16,17,29,28/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2;s4;;;s1;s2;s7s9s10;s3;s7;s4s8;s5s9s12;s6s10;s8s13s16;s15;s16;;;;;s23;s23;s12s20s24;s21s22s25;s13s17;s14;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s29;/rC:;2.9563,-.4158,0;-.309,-.9511,0;4.9637,1.8136,0;2.2872,-1.159,0;4.2946,1.0705,0;1.3601,1.6942,0;3.6765,2.9726,0;1,0,0;2.6473,.5352,0;1.6691,.7431,0;.5,-1.5388,0;2.0292,2.4373,0;4.6547,2.7647,0;1.309,-.9511,0;3.3164,1.2784,0;3.0074,2.2294,0;1.9781,-.2079,0;3.9855,2.0215,0;2.3401,-3.5825,0;.7798,-6.333,0;2.1921,-6.407,0;.1847,-4.1776,0;.9278,-3.5085,0;.8538,-4.9208,0;1.671,-2.8393,0;1.523,-5.6639,0;2.6984,3.1805,0;4.7157,4.5136,0;-.4891,.104,0;.0523,.4973,0;3.3978,-.1811,0;3.2641,-.8098,0;-.559,-1.3841,0;-.7658,-.7477,0;5.4052,2.0483,0;5.2715,1.4196,0;2.7112,-1.4239,0;2.0999,-1.6226,0;4.7186,.8055,0;4.1073,.6069,0;.9186,1.4595,0;1.0523,2.0882,0;3.2525,3.2375,0;3.8638,3.4362,0;.7966,.4568,0;3.1364,.4313,0;2.0037,1.1147,0;.1654,-1.9104,0;1.6577,2.7719,0;5.1498,2.8343,0;2.3497,-.5425,0;1.6066,.1267,0;2.3127,.1637,0;3.614,2.3561,0;4.3571,1.687,0;4.3201,2.3931,0;2.7117,-3.2479,0;2.6747,-3.9541,0;1.9685,-3.9171,0;.4452,-5.9615,0;1.1144,-6.7046,0;.4082,-6.6676,0;1.8205,-6.7416,0;2.5637,-6.0725,0;2.5266,-6.7786,0;-.1869,-4.5122,0;-.1499,-3.806,0;.5933,-3.1369,0;1.2624,-3.88,0;.4822,-5.2553,0;1.2254,-4.5862,0;2.0426,-2.5048,0;1.8945,-5.3293,0;5.1572,4.7483,0;
Duplicates	ChEBI28164_t0;ChEBI28164_t1;ChEBI28344_t0;ChEBI28344_t1;ChEBI49305_t0;ChEBI49305_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28164_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28164_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28164_t0.sdf