CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189217 (103463)

Formula C₁₆H₂₆O₃

MW 266.38

InChIKey YICABYFSQXURPV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.77

logP 2.7388

PSA 38.69

MR 75.2818

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.34065

PM7_Total_Energy_ev -3202.4362

PM7_Electronic_Energy_ev -25495.21532

PM7_Dipole_Debye 3.18951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev 0.943

PM7_COSMO_Area_square_ang 286.87

PM7_COSMO_Volue_cubic_ang 345.99

PM7_Electron_Affinity_ev -0.943

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 10.153

PM7_Global_Hardness_ev 5.0765

PM7_Global_Softness_ev 0.19698611247907022

PM7_Chemical_Potential_ev -4.1335

PM7_Electronigativity_ev 4.1335

PM7_Back_Donation_Energy_ev -1.269125

PM7_Electrophilicity_ev 1.6828348517679503

OPENEYE_Name [(1~{S},7~{S},8~{R},9~{R},11~{R})-11-methoxy-5,5,8-trimethyl-10-oxatricyclo[7.2.1.0^{3,7}]dodec-2-en-2-yl]methanol

SMILES C12=C(C3CC(C(C1CC(C2)(C)C)C)OC3OC)CO

Canonical_SMILES CO[C@@H]1O[C@@H]2C[C@H]1C(=C1[C@H]([C@H]2C)CC(C1)(C)C)CO

InChI 1/C16H26O3/c1-9-11-6-16(2,3)7-12(11)13(8-17)10-5-14(9)19-15(10)18-4/h9-11,14-15,17H,5-8H2,1-4H3

InChI_3D 1S/C16H26O3/c1-9-11-6-16(2,3)7-12(11)13(8-17)10-5-14(9)19-15(10)18-4/h9-11,14-15,17H,5-8H2,1-4H3/t9-,10+,11+,14-,15-/m1/s1

AuxInfo 1/0/N:12,13,14,15,5,4,3,16,8,7,6,1,2,9,10,11,18,19,17/E:(2,3)/rA:45cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s1s4;s2s5;s6;s5s8;s7;s3s4;s8;s11;s11;;s2;s9s10;s16;s10s15;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;/rC:;-.6235,.7818,0;-.309,-.9511,0;1.309,-.9511,0;.5,2.1906,0;1,0,0;-.401,1.7568,0;1.6235,.7818,0;1.401,1.7568,0;1.846,3.7066,0;.5,-1.5388,0;3.2002,1.5411,0;1.671,-2.8393,0;-.671,-2.8393,0;3.7959,3.2616,0;-1.5984,.5593,0;1.6235,2.7317,0;-2.5733,.3368,0;2.8209,3.4841,0;-.559,-1.3841,0;-.7658,-.7477,0;1.7658,-.7477,0;1.559,-1.3841,0;.1883,2.5816,0;.8117,2.5816,0;.7831,.4505,0;-.5122,2.2442,0;1.9352,.3909,0;1.901,1.7568,0;1.3585,3.8179,0;3.4171,1.0906,0;2.9832,1.9916,0;3.6507,1.7581,0;2.0425,-2.5048,0;1.2994,-3.1739,0;2.0055,-3.2109,0;-.2994,-3.1739,0;-1.0056,-3.2109,0;-1.0426,-2.5048,0;3.9071,3.749,0;3.6846,2.7741,0;4.2833,3.1503,0;-1.4872,.0718,0;-1.7097,1.0468,0;-2.7207,-.141,0;

Duplicates ChEBI189217

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189217.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189217.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189217.sdf

Formula	C₁₆H₂₆O₃
MW	266.38
InChIKey	YICABYFSQXURPV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.77
logP	2.7388
PSA	38.69
MR	75.2818
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.34065
PM7_Total_Energy_ev	-3202.4362
PM7_Electronic_Energy_ev	-25495.21532
PM7_Dipole_Debye	3.18951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	0.943
PM7_COSMO_Area_square_ang	286.87
PM7_COSMO_Volue_cubic_ang	345.99
PM7_Electron_Affinity_ev	-0.943
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	10.153
PM7_Global_Hardness_ev	5.0765
PM7_Global_Softness_ev	0.19698611247907022
PM7_Chemical_Potential_ev	-4.1335
PM7_Electronigativity_ev	4.1335
PM7_Back_Donation_Energy_ev	-1.269125
PM7_Electrophilicity_ev	1.6828348517679503
OPENEYE_Name	[(1~{S},7~{S},8~{R},9~{R},11~{R})-11-methoxy-5,5,8-trimethyl-10-oxatricyclo[7.2.1.0^{3,7}]dodec-2-en-2-yl]methanol
SMILES	C12=C(C3CC(C(C1CC(C2)(C)C)C)OC3OC)CO
Canonical_SMILES	CO[C@@H]1O[C@@H]2C[C@H]1C(=C1[C@H]([C@H]2C)CC(C1)(C)C)CO
InChI	1/C16H26O3/c1-9-11-6-16(2,3)7-12(11)13(8-17)10-5-14(9)19-15(10)18-4/h9-11,14-15,17H,5-8H2,1-4H3
InChI_3D	1S/C16H26O3/c1-9-11-6-16(2,3)7-12(11)13(8-17)10-5-14(9)19-15(10)18-4/h9-11,14-15,17H,5-8H2,1-4H3/t9-,10+,11+,14-,15-/m1/s1
AuxInfo	1/0/N:12,13,14,15,5,4,3,16,8,7,6,1,2,9,10,11,18,19,17/E:(2,3)/rA:45cCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s1s4;s2s5;s6;s5s8;s7;s3s4;s8;s11;s11;;s2;s9s10;s16;s10s15;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s18;/rC:;-.6235,.7818,0;-.309,-.9511,0;1.309,-.9511,0;.5,2.1906,0;1,0,0;-.401,1.7568,0;1.6235,.7818,0;1.401,1.7568,0;1.846,3.7066,0;.5,-1.5388,0;3.2002,1.5411,0;1.671,-2.8393,0;-.671,-2.8393,0;3.7959,3.2616,0;-1.5984,.5593,0;1.6235,2.7317,0;-2.5733,.3368,0;2.8209,3.4841,0;-.559,-1.3841,0;-.7658,-.7477,0;1.7658,-.7477,0;1.559,-1.3841,0;.1883,2.5816,0;.8117,2.5816,0;.7831,.4505,0;-.5122,2.2442,0;1.9352,.3909,0;1.901,1.7568,0;1.3585,3.8179,0;3.4171,1.0906,0;2.9832,1.9916,0;3.6507,1.7581,0;2.0425,-2.5048,0;1.2994,-3.1739,0;2.0055,-3.2109,0;-.2994,-3.1739,0;-1.0056,-3.2109,0;-1.0426,-2.5048,0;3.9071,3.749,0;3.6846,2.7741,0;4.2833,3.1503,0;-1.4872,.0718,0;-1.7097,1.0468,0;-2.7207,-.141,0;
Duplicates	ChEBI189217
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189217.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189217.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189217.sdf