CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189243 (103494)

Formula C₁₅H₂₄O₃

MW 252.35

InChIKey GQZNLCVCDSSGRA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 4

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 0.99

logP 2.4302

PSA 45.29

MR 70.8108

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.52224

PM7_Total_Energy_ev -3050.62375

PM7_Electronic_Energy_ev -22130.91981

PM7_Dipole_Debye 2.89074

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev 1.334

PM7_COSMO_Area_square_ang 291.94

PM7_COSMO_Volue_cubic_ang 339.89

PM7_Electron_Affinity_ev -1.334

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 10.57

PM7_Global_Hardness_ev 5.285

PM7_Global_Softness_ev 0.1892147587511826

PM7_Chemical_Potential_ev -3.951

PM7_Electronigativity_ev 3.951

PM7_Back_Donation_Energy_ev -1.32125

PM7_Electrophilicity_ev 1.4768591296121099

OPENEYE_Name (3~{R},4~{S},6~{R})-4-[(2~{R},3~{R})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol

SMILES C(=C(C)C)CC1C(O1)(C2CC(CCC23CO3)O)C

Canonical_SMILES O[C@@H]1CC[C@@]2([C@H](C1)[C@@]1(C)O[C@@H]1CC=C(C)C)CO2

InChI 1/C15H24O3/c1-10(2)4-5-13-14(3,18-13)12-8-11(16)6-7-15(12)9-17-15/h4,11-13,16H,5-9H2,1-3H3

InChI_3D 1S/C15H24O3/c1-10(2)4-5-13-14(3,18-13)12-8-11(16)6-7-15(12)9-17-15/h4,11-13,16H,5-9H2,1-3H3/t11-,12-,13-,14-,15+/m1/s1

AuxInfo 1/0/N:12,13,14,1,15,3,4,5,6,2,8,7,9,11,10,18,16,17/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s3s5;;s4s6s7;s7s9;s2;s2;s11;s1s9;s6s10;s9s11;s8;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;/rC:-.6891,4.0126,0;-1.6296,3.6728,0;.5056,-.866,0;1.5112,-.866,0;.5056,.8716,0;2.8796,.5079,0;1.5112,.8716,0;;.8399,2.7234,0;2.0112,0,0;1.3385,1.8566,0;-2.3942,4.3174,0;-1.8056,2.6884,0;2.9837,2.453,0;.0754,3.368,0;2.8852,-.4982,0;.3366,1.8571,0;-1.3377,-1.1283,0;-.6012,4.5048,0;.5932,-1.3583,0;.0363,-1.0385,0;1.981,-1.037,0;1.4244,-1.3584,0;.036,1.0433,0;.5928,1.3639,0;2.706,.9768,0;3.3715,.5975,0;1.9814,1.0417,0;-.3831,.3213,0;1.2236,3.044,0;-2.0719,4.6997,0;-2.7165,3.9352,0;-2.7764,4.6397,0;-2.2978,2.7764,0;-1.8936,2.1962,0;-1.3134,2.6004,0;3.1541,1.9829,0;2.8133,2.9231,0;3.4538,2.6234,0;-.2469,2.9858,0;.3977,3.7503,0;-1.808,-.9585,0;

Duplicates ChEBI189243

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189243.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189243.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189243.sdf

Formula	C₁₅H₂₄O₃
MW	252.35
InChIKey	GQZNLCVCDSSGRA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	4
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	0.99
logP	2.4302
PSA	45.29
MR	70.8108
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.52224
PM7_Total_Energy_ev	-3050.62375
PM7_Electronic_Energy_ev	-22130.91981
PM7_Dipole_Debye	2.89074
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	1.334
PM7_COSMO_Area_square_ang	291.94
PM7_COSMO_Volue_cubic_ang	339.89
PM7_Electron_Affinity_ev	-1.334
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	10.57
PM7_Global_Hardness_ev	5.285
PM7_Global_Softness_ev	0.1892147587511826
PM7_Chemical_Potential_ev	-3.951
PM7_Electronigativity_ev	3.951
PM7_Back_Donation_Energy_ev	-1.32125
PM7_Electrophilicity_ev	1.4768591296121099
OPENEYE_Name	(3~{R},4~{S},6~{R})-4-[(2~{R},3~{R})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol
SMILES	C(=C(C)C)CC1C(O1)(C2CC(CCC23CO3)O)C
Canonical_SMILES	O[C@@H]1CC[C@@]2([C@H](C1)[C@@]1(C)O[C@@H]1CC=C(C)C)CO2
InChI	1/C15H24O3/c1-10(2)4-5-13-14(3,18-13)12-8-11(16)6-7-15(12)9-17-15/h4,11-13,16H,5-9H2,1-3H3
InChI_3D	1S/C15H24O3/c1-10(2)4-5-13-14(3,18-13)12-8-11(16)6-7-15(12)9-17-15/h4,11-13,16H,5-9H2,1-3H3/t11-,12-,13-,14-,15+/m1/s1
AuxInfo	1/0/N:12,13,14,1,15,3,4,5,6,2,8,7,9,11,10,18,16,17/E:(1,2)/rA:42cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s5;s3s5;;s4s6s7;s7s9;s2;s2;s11;s1s9;s6s10;s9s11;s8;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;/rC:-.6891,4.0126,0;-1.6296,3.6728,0;.5056,-.866,0;1.5112,-.866,0;.5056,.8716,0;2.8796,.5079,0;1.5112,.8716,0;;.8399,2.7234,0;2.0112,0,0;1.3385,1.8566,0;-2.3942,4.3174,0;-1.8056,2.6884,0;2.9837,2.453,0;.0754,3.368,0;2.8852,-.4982,0;.3366,1.8571,0;-1.3377,-1.1283,0;-.6012,4.5048,0;.5932,-1.3583,0;.0363,-1.0385,0;1.981,-1.037,0;1.4244,-1.3584,0;.036,1.0433,0;.5928,1.3639,0;2.706,.9768,0;3.3715,.5975,0;1.9814,1.0417,0;-.3831,.3213,0;1.2236,3.044,0;-2.0719,4.6997,0;-2.7165,3.9352,0;-2.7764,4.6397,0;-2.2978,2.7764,0;-1.8936,2.1962,0;-1.3134,2.6004,0;3.1541,1.9829,0;2.8133,2.9231,0;3.4538,2.6234,0;-.2469,2.9858,0;.3977,3.7503,0;-1.808,-.9585,0;
Duplicates	ChEBI189243
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189243.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189243.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189243.sdf