CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4329 (1701)

Formula C₁₅H₂₆O₂

MW 238.37

InChIKey VLIUMVVQGMLOJG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 5

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 0

XLogP3 0

XLogP 3.37

logP 3.1312

PSA 29.46

MR 69.9398

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.12075

PM7_Total_Energy_ev -2785.01659

PM7_Electronic_Energy_ev -22373.97182

PM7_Dipole_Debye 1.76091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.504

PM7_LUMO_Energy_ev 2.225

PM7_COSMO_Area_square_ang 260.96

PM7_COSMO_Volue_cubic_ang 321.97

PM7_Electron_Affinity_ev -2.225

PM7_Ionization_Energy_ev 9.504

PM7_Energy_Gap_ev 11.729

PM7_Global_Hardness_ev 5.8645

PM7_Global_Softness_ev 0.1705175206752494

PM7_Chemical_Potential_ev -3.6395

PM7_Electronigativity_ev 3.6395

PM7_Back_Donation_Energy_ev -1.466125

PM7_Electrophilicity_ev 1.1293341503964531

OPENEYE_Name (1~{S},2~{R},5~{R},7~{S},8~{S})-2-isopropyl-5,8-dimethyl-11-oxatricyclo[6.2.1.0^{1,5}]undecan-7-ol

SMILES C1CC2(CC(C3(CCC2(C1C(C)C)O3)C)O)C

Canonical_SMILES CC([C@H]1CC[C@]2([C@@]31CC[C@@](O3)(C)[C@H](C2)O)C)C

InChI 1/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3

InChI_3D 1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3/t11-,12+,13-,14+,15+/m1/s1

AuxInfo 1/0/N:13,14,11,12,1,2,4,3,5,15,6,7,8,10,9,17,16/E:(1,2)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s1;s5;s2s5;s3s6s8;s4s7;s8;s10;;;s6s13s14;s9s10;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;/rC:;.8171,.5938,0;-1.4484,1.9244,0;-1.4434,2.9289,0;1.0032,2.4231,0;-.8171,.5936,0;.505,3.2902,0;.505,1.5543,0;-.505,1.5543,0;-.4996,3.2902,0;2.2457,1.3739,0;-.8177,5.011,0;-2.192,-1.788,0;-2.5581,-.422,0;-1.692,-.922,0;.1001,2.3628,0;2.1503,3.8864,0;.3346,-.3715,0;-.3345,-.3716,0;1.2739,.7972,0;1.0671,.1608,0;-1.5725,1.4401,0;-1.9443,1.9882,0;-1.9399,2.8698,0;-1.5633,3.4143,0;1.3864,2.7443,0;1.3866,2.1022,0;-1.2739,.7969,0;.4185,3.7827,0;2.2972,1.8713,0;2.1942,.8766,0;2.743,1.3224,0;-.3261,5.1019,0;-1.3094,4.9201,0;-.9086,5.5027,0;-2.625,-1.5381,0;-1.759,-2.038,0;-2.442,-2.2211,0;-2.8081,-.8551,0;-2.3081,.011,0;-2.9911,-.172,0;-1.259,-1.172,0;2.2378,4.3787,0;

Duplicates ChEBI4329

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4329.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4329.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4329.sdf

Formula	C₁₅H₂₆O₂
MW	238.37
InChIKey	VLIUMVVQGMLOJG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	5
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	0
XLogP3	0
XLogP	3.37
logP	3.1312
PSA	29.46
MR	69.9398
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.12075
PM7_Total_Energy_ev	-2785.01659
PM7_Electronic_Energy_ev	-22373.97182
PM7_Dipole_Debye	1.76091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.504
PM7_LUMO_Energy_ev	2.225
PM7_COSMO_Area_square_ang	260.96
PM7_COSMO_Volue_cubic_ang	321.97
PM7_Electron_Affinity_ev	-2.225
PM7_Ionization_Energy_ev	9.504
PM7_Energy_Gap_ev	11.729
PM7_Global_Hardness_ev	5.8645
PM7_Global_Softness_ev	0.1705175206752494
PM7_Chemical_Potential_ev	-3.6395
PM7_Electronigativity_ev	3.6395
PM7_Back_Donation_Energy_ev	-1.466125
PM7_Electrophilicity_ev	1.1293341503964531
OPENEYE_Name	(1~{S},2~{R},5~{R},7~{S},8~{S})-2-isopropyl-5,8-dimethyl-11-oxatricyclo[6.2.1.0^{1,5}]undecan-7-ol
SMILES	C1CC2(CC(C3(CCC2(C1C(C)C)O3)C)O)C
Canonical_SMILES	CC([C@H]1CC[C@]2([C@@]31CC[C@@](O3)(C)[C@H](C2)O)C)C
InChI	1/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3
InChI_3D	1S/C15H26O2/c1-10(2)11-5-6-13(3)9-12(16)14(4)7-8-15(11,13)17-14/h10-12,16H,5-9H2,1-4H3/t11-,12+,13-,14+,15+/m1/s1
AuxInfo	1/0/N:13,14,11,12,1,2,4,3,5,15,6,7,8,10,9,17,16/E:(1,2)/rA:43cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;s1;s5;s2s5;s3s6s8;s4s7;s8;s10;;;s6s13s14;s9s10;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s17;/rC:;.8171,.5938,0;-1.4484,1.9244,0;-1.4434,2.9289,0;1.0032,2.4231,0;-.8171,.5936,0;.505,3.2902,0;.505,1.5543,0;-.505,1.5543,0;-.4996,3.2902,0;2.2457,1.3739,0;-.8177,5.011,0;-2.192,-1.788,0;-2.5581,-.422,0;-1.692,-.922,0;.1001,2.3628,0;2.1503,3.8864,0;.3346,-.3715,0;-.3345,-.3716,0;1.2739,.7972,0;1.0671,.1608,0;-1.5725,1.4401,0;-1.9443,1.9882,0;-1.9399,2.8698,0;-1.5633,3.4143,0;1.3864,2.7443,0;1.3866,2.1022,0;-1.2739,.7969,0;.4185,3.7827,0;2.2972,1.8713,0;2.1942,.8766,0;2.743,1.3224,0;-.3261,5.1019,0;-1.3094,4.9201,0;-.9086,5.5027,0;-2.625,-1.5381,0;-1.759,-2.038,0;-2.442,-2.2211,0;-2.8081,-.8551,0;-2.3081,.011,0;-2.9911,-.172,0;-1.259,-1.172,0;2.2378,4.3787,0;
Duplicates	ChEBI4329
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4329.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4329.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/ChEBI4329.sdf