CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193517 (106848)

Formula C₁₅H₂₂O₃

MW 250.34

InChIKey NGJHYKKKKKBPBZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 2.6384

PSA 42.13

MR 69.849

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.01301

PM7_Total_Energy_ev -3023.56234

PM7_Electronic_Energy_ev -21353.73084

PM7_Dipole_Debye 4.07727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.45

PM7_LUMO_Energy_ev 0.604

PM7_COSMO_Area_square_ang 288.61

PM7_COSMO_Volue_cubic_ang 333.63

PM7_Electron_Affinity_ev -0.604

PM7_Ionization_Energy_ev 9.45

PM7_Energy_Gap_ev 10.054

PM7_Global_Hardness_ev 5.027

PM7_Global_Softness_ev 0.1989258006763477

PM7_Chemical_Potential_ev -4.423

PM7_Electronigativity_ev 4.423

PM7_Back_Donation_Energy_ev -1.25675

PM7_Electrophilicity_ev 1.9457856574497712

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

SMILES C1(=O)CCC2(CO2)C(C1)C3(C(O3)CC=C(C)C)C

Canonical_SMILES O=C1CC[C@@]2([C@H](C1)[C@@]1(C)O[C@@H]1CC=C(C)C)CO2

InChI 1/C15H22O3/c1-10(2)4-5-13-14(3,18-13)12-8-11(16)6-7-15(12)9-17-15/h4,12-13H,5-9H2,1-3H3

InChI_3D 1S/C15H22O3/c1-10(2)4-5-13-14(3,18-13)12-8-11(16)6-7-15(12)9-17-15/h4,12-13H,5-9H2,1-3H3/t12-,13-,14-,15+/m1/s1

AuxInfo 1/0/N:12,13,14,2,15,4,6,5,7,3,1,8,9,11,10,16,17,18/E:(1,2)/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;s1;s4;;s5;;s6s7s8;s8s9;s3;s3;s11;s2s9;d1;s7s10;s9s11;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;.5904,4.8713,0;.2506,5.8118,0;.5056,-.866,0;.5056,.8716,0;1.5112,-.866,0;2.8796,.5079,0;1.5112,.8716,0;.7103,3.4621,0;2.0112,0,0;1.2089,2.5953,0;.8952,6.5763,0;-.7338,5.9877,0;2.8541,3.1917,0;-.0542,4.1067,0;-1,-.0014,0;2.8852,-.4982,0;.207,2.5959,0;1.0826,4.7833,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;1.981,-1.037,0;1.4244,-1.3584,0;2.706,.9768,0;3.3715,.5975,0;1.9814,1.0417,0;1.094,3.7828,0;.513,6.8986,0;1.2775,6.254,0;1.2175,6.9585,0;-.6458,6.4799,0;-.8218,5.4956,0;-1.226,6.0757,0;3.0245,2.7216,0;2.6837,3.6618,0;3.3242,3.3621,0;-.3765,3.7245,0;-.4364,4.429,0;

Duplicates ChEBI193517

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193517.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193517.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193517.sdf

Formula	C₁₅H₂₂O₃
MW	250.34
InChIKey	NGJHYKKKKKBPBZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	2.6384
PSA	42.13
MR	69.849
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.01301
PM7_Total_Energy_ev	-3023.56234
PM7_Electronic_Energy_ev	-21353.73084
PM7_Dipole_Debye	4.07727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.45
PM7_LUMO_Energy_ev	0.604
PM7_COSMO_Area_square_ang	288.61
PM7_COSMO_Volue_cubic_ang	333.63
PM7_Electron_Affinity_ev	-0.604
PM7_Ionization_Energy_ev	9.45
PM7_Energy_Gap_ev	10.054
PM7_Global_Hardness_ev	5.027
PM7_Global_Softness_ev	0.1989258006763477
PM7_Chemical_Potential_ev	-4.423
PM7_Electronigativity_ev	4.423
PM7_Back_Donation_Energy_ev	-1.25675
PM7_Electrophilicity_ev	1.9457856574497712
OPENEYE_Name	(3~{R},4~{S})-4-[(2~{R},3~{R})-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
SMILES	C1(=O)CCC2(CO2)C(C1)C3(C(O3)CC=C(C)C)C
Canonical_SMILES	O=C1CC[C@@]2([C@H](C1)[C@@]1(C)O[C@@H]1CC=C(C)C)CO2
InChI	1/C15H22O3/c1-10(2)4-5-13-14(3,18-13)12-8-11(16)6-7-15(12)9-17-15/h4,12-13H,5-9H2,1-3H3
InChI_3D	1S/C15H22O3/c1-10(2)4-5-13-14(3,18-13)12-8-11(16)6-7-15(12)9-17-15/h4,12-13H,5-9H2,1-3H3/t12-,13-,14-,15+/m1/s1
AuxInfo	1/0/N:12,13,14,2,15,4,6,5,7,3,1,8,9,11,10,16,17,18/E:(1,2)/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;s1;s4;;s5;;s6s7s8;s8s9;s3;s3;s11;s2s9;d1;s7s10;s9s11;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:;.5904,4.8713,0;.2506,5.8118,0;.5056,-.866,0;.5056,.8716,0;1.5112,-.866,0;2.8796,.5079,0;1.5112,.8716,0;.7103,3.4621,0;2.0112,0,0;1.2089,2.5953,0;.8952,6.5763,0;-.7338,5.9877,0;2.8541,3.1917,0;-.0542,4.1067,0;-1,-.0014,0;2.8852,-.4982,0;.207,2.5959,0;1.0826,4.7833,0;.5932,-1.3583,0;.0363,-1.0385,0;.036,1.0433,0;.5928,1.3639,0;1.981,-1.037,0;1.4244,-1.3584,0;2.706,.9768,0;3.3715,.5975,0;1.9814,1.0417,0;1.094,3.7828,0;.513,6.8986,0;1.2775,6.254,0;1.2175,6.9585,0;-.6458,6.4799,0;-.8218,5.4956,0;-1.226,6.0757,0;3.0245,2.7216,0;2.6837,3.6618,0;3.3242,3.3621,0;-.3765,3.7245,0;-.4364,4.429,0;
Duplicates	ChEBI193517
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193517.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193517.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193517.sdf