CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181052 (96762)

Formula C₁₆H₂₆O₄

MW 282.38

InChIKey CEVCTNCUIVEQOY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 2.0551

PSA 54.52

MR 76.7028

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.25292

PM7_Total_Energy_ev -3495.11019

PM7_Electronic_Energy_ev -26804.87855

PM7_Dipole_Debye 3.84874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev 1.391

PM7_COSMO_Area_square_ang 317.12

PM7_COSMO_Volue_cubic_ang 375.74

PM7_Electron_Affinity_ev -1.391

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 10.565

PM7_Global_Hardness_ev 5.2825

PM7_Global_Softness_ev 0.18930430667297682

PM7_Chemical_Potential_ev -3.8915

PM7_Electronigativity_ev 3.8915

PM7_Back_Donation_Energy_ev -1.320625

PM7_Electrophilicity_ev 1.433390653099858

OPENEYE_Name (3~{R},4~{S},5~{S},6~{R})-5-methoxy-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)(C2C(C(CCC23CO3)O)OC)C

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

InChI 1/C16H26O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,11-14,17H,6-9H2,1-4H3

InChI_3D 1S/C16H26O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,11-14,17H,6-9H2,1-4H3/t11-,12-,13-,14-,15+,16+/m1/s1

AuxInfo 1/0/N:12,13,14,15,1,16,3,4,5,2,7,9,8,6,11,10,19,20,17,18/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s3;s6s7;;s4s5s6;s6s9;s2;s2;s11;;s1s9;s5s10;s9s11;s7;s8s15;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;/rC:2.245,4.7446,0;2.0733,5.7298,0;.5056,-.866,0;1.5112,-.866,0;2.8796,.5079,0;1.5112,.8716,0;;.5056,.8716,0;.7103,3.4621,0;2.0112,0,0;1.2089,2.5953,0;2.8407,6.371,0;1.1343,6.0737,0;2.8541,3.1917,0;-1.3729,1.5582,0;1.4777,4.1034,0;2.8852,-.4982,0;.207,2.5959,0;-1.3377,-1.1283,0;-.4336,1.2149,0;2.7145,4.5727,0;.5932,-1.3583,0;.0363,-1.0385,0;1.981,-1.037,0;1.4244,-1.3584,0;2.706,.9768,0;3.3715,.5975,0;1.9814,1.0417,0;-.3831,.3213,0;.5928,1.3639,0;.3281,3.7844,0;3.1613,5.9874,0;2.52,6.7547,0;3.2243,6.6917,0;1.3063,6.5432,0;.9624,5.6042,0;.6648,6.2457,0;3.0245,2.7216,0;2.6837,3.6618,0;3.3242,3.3621,0;-1.5445,1.0886,0;-1.2012,2.0278,0;-1.8425,1.7299,0;1.157,4.4871,0;1.7983,3.7197,0;-1.808,-.9585,0;

Duplicates ChEBI181052;ChEBI324935

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181052.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181052.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181052.sdf

Formula	C₁₆H₂₆O₄
MW	282.38
InChIKey	CEVCTNCUIVEQOY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	2.0551
PSA	54.52
MR	76.7028
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.25292
PM7_Total_Energy_ev	-3495.11019
PM7_Electronic_Energy_ev	-26804.87855
PM7_Dipole_Debye	3.84874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	1.391
PM7_COSMO_Area_square_ang	317.12
PM7_COSMO_Volue_cubic_ang	375.74
PM7_Electron_Affinity_ev	-1.391
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	10.565
PM7_Global_Hardness_ev	5.2825
PM7_Global_Softness_ev	0.18930430667297682
PM7_Chemical_Potential_ev	-3.8915
PM7_Electronigativity_ev	3.8915
PM7_Back_Donation_Energy_ev	-1.320625
PM7_Electrophilicity_ev	1.433390653099858
OPENEYE_Name	(3~{R},4~{S},5~{S},6~{R})-5-methoxy-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)(C2C(C(CCC23CO3)O)OC)C
Canonical_SMILES	CO[C@@H]1[C@H](O)CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2
InChI	1/C16H26O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,11-14,17H,6-9H2,1-4H3
InChI_3D	1S/C16H26O4/c1-10(2)5-6-12-15(3,20-12)14-13(18-4)11(17)7-8-16(14)9-19-16/h5,11-14,17H,6-9H2,1-4H3/t11-,12-,13-,14-,15+,16+/m1/s1
AuxInfo	1/0/N:12,13,14,15,1,16,3,4,5,2,7,9,8,6,11,10,19,20,17,18/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;;s3;s6s7;;s4s5s6;s6s9;s2;s2;s11;;s1s9;s5s10;s9s11;s7;s8s15;s1;s3;s3;s4;s4;s5;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s19;/rC:2.245,4.7446,0;2.0733,5.7298,0;.5056,-.866,0;1.5112,-.866,0;2.8796,.5079,0;1.5112,.8716,0;;.5056,.8716,0;.7103,3.4621,0;2.0112,0,0;1.2089,2.5953,0;2.8407,6.371,0;1.1343,6.0737,0;2.8541,3.1917,0;-1.3729,1.5582,0;1.4777,4.1034,0;2.8852,-.4982,0;.207,2.5959,0;-1.3377,-1.1283,0;-.4336,1.2149,0;2.7145,4.5727,0;.5932,-1.3583,0;.0363,-1.0385,0;1.981,-1.037,0;1.4244,-1.3584,0;2.706,.9768,0;3.3715,.5975,0;1.9814,1.0417,0;-.3831,.3213,0;.5928,1.3639,0;.3281,3.7844,0;3.1613,5.9874,0;2.52,6.7547,0;3.2243,6.6917,0;1.3063,6.5432,0;.9624,5.6042,0;.6648,6.2457,0;3.0245,2.7216,0;2.6837,3.6618,0;3.3242,3.3621,0;-1.5445,1.0886,0;-1.2012,2.0278,0;-1.8425,1.7299,0;1.157,4.4871,0;1.7983,3.7197,0;-1.808,-.9585,0;
Duplicates	ChEBI181052;ChEBI324935
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181052.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181052.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181000-0000181249/ChEBI181052.sdf