CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192164 (105819)

Formula C₂₇H₄₄O₂

MW 400.64

InChIKey HQJPDAPYXZGRSF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 9

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 6.65

logP 6.52

PSA 32.76

MR 122.624

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.93502

PM7_Total_Energy_ev -4501.51063

PM7_Electronic_Energy_ev -45378.92472

PM7_Dipole_Debye 3.91721

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.19

PM7_LUMO_Energy_ev 0.821

PM7_COSMO_Area_square_ang 432.71

PM7_COSMO_Volue_cubic_ang 550.43

PM7_Electron_Affinity_ev -0.821

PM7_Ionization_Energy_ev 9.19

PM7_Energy_Gap_ev 10.011

PM7_Global_Hardness_ev 5.0055

PM7_Global_Softness_ev 0.1997802417340925

PM7_Chemical_Potential_ev -4.1845

PM7_Electronigativity_ev 4.1845

PM7_Back_Donation_Energy_ev -1.251375

PM7_Electrophilicity_ev 1.7490800369593447

OPENEYE_Name (1~{S},2~{R},5~{S},7~{S},9~{R},12~{R},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}]octadec-10-en-5-ol

SMILES C1=C2C3CCC(C3(CCC2C4(CCC(CC45C1O5)O)C)C)C(C)CCCC(C)C

Canonical_SMILES CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=C[C@@H]2[C@]3([C@]1(C)CC[C@@H](C3)O)O2)C)C

InChI 1/C27H44O2/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/h15,17-19,21-24,28H,6-14,16H2,1-5H3

InChI_3D 1S/C27H44O2/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/h15,17-19,21-24,28H,6-14,16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25-,26-,27-/m1/s1

AuxInfo 1/0/N:21,22,20,18,19,23,25,24,5,3,6,4,7,8,1,9,27,26,14,2,13,11,12,10,15,16,17,29,28/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;s4;s6;;s1;s2s3;s2s4;s5;s6s9;s7s11s13;s8s12;s9s10s16;s15;s16;;;;;s23;s23;s13s20s24;s21s22s25;s10s17;s14;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;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:;-.5,-.866,0;-2.1691,-.1229,0;-.5,-2.5981,0;-3.0827,-.5296,0;2.5,-2.5981,0;-1.5,-2.5981,0;1.5,-2.5981,0;2.5,-.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-2.9781,-1.5241,0;3,-1.7321,0;-2,-1.7321,0;1,-1.7321,0;1.5,-.866,0;-1,-1.7321,0;2,-1.7321,0;-4.1556,-3.16,0;-4.5737,-7.1381,0;-3.6837,-8.2372,0;-3.3701,-5.2536,0;-3.2656,-4.2591,0;-3.4747,-6.2481,0;-3.1611,-3.2646,0;-3.5792,-7.2426,0;2,0,0;4.3406,-.6072,0;-.25,.433,0;-2.4191,.3101,0;-1.7646,.171,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-3.5717,-.6336,0;-3.2372,-.0541,0;2.9698,-2.7691,0;2.4132,-3.0905,0;-1.4132,-3.0905,0;-1.9698,-2.7691,0;1.5868,-3.0905,0;1.0302,-2.7691,0;2.4132,-.3736,0;2.9698,-.695,0;1,.5,0;-1.2966,-.4093,0;.25,-1.299,0;-3.4781,-1.5241,0;3.383,-2.0534,0;-1,-2.2321,0;-1,-1.2321,0;-.5,-1.7321,0;2,-2.2321,0;2,-1.2321,0;2.5,-1.7321,0;-4.2079,-3.6573,0;-4.1033,-2.6628,0;-4.6529,-3.1078,0;-4.5214,-6.6409,0;-4.626,-7.6354,0;-5.071,-7.0858,0;-3.1865,-8.2894,0;-4.181,-8.1849,0;-3.736,-8.7344,0;-2.8729,-5.3059,0;-3.8674,-5.2013,0;-3.7629,-4.2068,0;-2.7683,-4.3113,0;-3.9719,-6.1959,0;-2.9774,-6.3004,0;-2.6638,-3.3168,0;-3.0819,-7.2949,0;4.8104,-.7782,0;

Duplicates ChEBI192164

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192164.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192164.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192164.sdf

Formula	C₂₇H₄₄O₂
MW	400.64
InChIKey	HQJPDAPYXZGRSF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	9
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	6.65
logP	6.52
PSA	32.76
MR	122.624
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.93502
PM7_Total_Energy_ev	-4501.51063
PM7_Electronic_Energy_ev	-45378.92472
PM7_Dipole_Debye	3.91721
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.19
PM7_LUMO_Energy_ev	0.821
PM7_COSMO_Area_square_ang	432.71
PM7_COSMO_Volue_cubic_ang	550.43
PM7_Electron_Affinity_ev	-0.821
PM7_Ionization_Energy_ev	9.19
PM7_Energy_Gap_ev	10.011
PM7_Global_Hardness_ev	5.0055
PM7_Global_Softness_ev	0.1997802417340925
PM7_Chemical_Potential_ev	-4.1845
PM7_Electronigativity_ev	4.1845
PM7_Back_Donation_Energy_ev	-1.251375
PM7_Electrophilicity_ev	1.7490800369593447
OPENEYE_Name	(1~{S},2~{R},5~{S},7~{S},9~{R},12~{R},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}]octadec-10-en-5-ol
SMILES	C1=C2C3CCC(C3(CCC2C4(CCC(CC45C1O5)O)C)C)C(C)CCCC(C)C
Canonical_SMILES	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=C[C@@H]2[C@]3([C@]1(C)CC[C@@H](C3)O)O2)C)C
InChI	1/C27H44O2/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/h15,17-19,21-24,28H,6-14,16H2,1-5H3
InChI_3D	1S/C27H44O2/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/h15,17-19,21-24,28H,6-14,16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25-,26-,27-/m1/s1
AuxInfo	1/0/N:21,22,20,18,19,23,25,24,5,3,6,4,7,8,1,9,27,26,14,2,13,11,12,10,15,16,17,29,28/E:(1,2)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;;s4;s6;;s1;s2s3;s2s4;s5;s6s9;s7s11s13;s8s12;s9s10s16;s15;s16;;;;;s23;s23;s13s20s24;s21s22s25;s10s17;s14;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;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:;-.5,-.866,0;-2.1691,-.1229,0;-.5,-2.5981,0;-3.0827,-.5296,0;2.5,-2.5981,0;-1.5,-2.5981,0;1.5,-2.5981,0;2.5,-.866,0;1,0,0;-1.5,-.866,0;0,-1.7321,0;-2.9781,-1.5241,0;3,-1.7321,0;-2,-1.7321,0;1,-1.7321,0;1.5,-.866,0;-1,-1.7321,0;2,-1.7321,0;-4.1556,-3.16,0;-4.5737,-7.1381,0;-3.6837,-8.2372,0;-3.3701,-5.2536,0;-3.2656,-4.2591,0;-3.4747,-6.2481,0;-3.1611,-3.2646,0;-3.5792,-7.2426,0;2,0,0;4.3406,-.6072,0;-.25,.433,0;-2.4191,.3101,0;-1.7646,.171,0;-.0302,-2.7691,0;-.5868,-3.0905,0;-3.5717,-.6336,0;-3.2372,-.0541,0;2.9698,-2.7691,0;2.4132,-3.0905,0;-1.4132,-3.0905,0;-1.9698,-2.7691,0;1.5868,-3.0905,0;1.0302,-2.7691,0;2.4132,-.3736,0;2.9698,-.695,0;1,.5,0;-1.2966,-.4093,0;.25,-1.299,0;-3.4781,-1.5241,0;3.383,-2.0534,0;-1,-2.2321,0;-1,-1.2321,0;-.5,-1.7321,0;2,-2.2321,0;2,-1.2321,0;2.5,-1.7321,0;-4.2079,-3.6573,0;-4.1033,-2.6628,0;-4.6529,-3.1078,0;-4.5214,-6.6409,0;-4.626,-7.6354,0;-5.071,-7.0858,0;-3.1865,-8.2894,0;-4.181,-8.1849,0;-3.736,-8.7344,0;-2.8729,-5.3059,0;-3.8674,-5.2013,0;-3.7629,-4.2068,0;-2.7683,-4.3113,0;-3.9719,-6.1959,0;-2.9774,-6.3004,0;-2.6638,-3.3168,0;-3.0819,-7.2949,0;4.8104,-.7782,0;
Duplicates	ChEBI192164
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192164.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192164.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192164.sdf