CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193518 (106849)

Formula C₁₅H₂₂O₄

MW 266.34

InChIKey DSGRZHOZFJPOFL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.35

logP 1.6092

PSA 62.36

MR 71.0108

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.14197

PM7_Total_Energy_ev -3318.55961

PM7_Electronic_Energy_ev -23741.65871

PM7_Dipole_Debye 4.42458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev 0.157

PM7_COSMO_Area_square_ang 296.16

PM7_COSMO_Volue_cubic_ang 343.3

PM7_Electron_Affinity_ev -0.157

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 9.501

PM7_Global_Hardness_ev 4.7505

PM7_Global_Softness_ev 0.2105041574571098

PM7_Chemical_Potential_ev -4.5935

PM7_Electronigativity_ev 4.5935

PM7_Back_Donation_Energy_ev -1.187625

PM7_Electrophilicity_ev 2.22084435848858

OPENEYE_Name (3~{R},4~{S},5~{S})-5-hydroxy-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(C1O)C3(C(O3)CC=C(C)C)C

Canonical_SMILES CC(=CC[C@H]1O[C@]1(C)[C@H]1[C@H](O)C(=O)CC[C@@]21CO2)C

InChI 1/C15H22O4/c1-9(2)4-5-11-14(3,19-11)13-12(17)10(16)6-7-15(13)8-18-15/h4,11-13,17H,5-8H2,1-3H3

InChI_3D 1S/C15H22O4/c1-9(2)4-5-11-14(3,19-11)13-12(17)10(16)6-7-15(13)8-18-15/h4,11-13,17H,5-8H2,1-3H3/t11-,12-,13-,14+,15+/m1/s1

AuxInfo 1/0/N:12,13,14,2,15,4,5,6,3,1,9,7,8,11,10,16,19,17,18/E:(1,2)/rA:41cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;s4;;s1;s7;;s5s6s8;s8s9;s3;s3;s11;s2s9;d1;s6s10;s9s11;s7;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;/rC:;.5904,4.8713,0;.2506,5.8118,0;.5056,-.866,0;1.5112,-.866,0;2.8796,.5079,0;.5056,.8716,0;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;-1.138,1.4724,0;1.0826,4.7833,0;.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;.5928,1.3639,0;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;-1.5215,1.1515,0;

Duplicates ChEBI193518

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193518.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193518.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193518.sdf

Formula	C₁₅H₂₂O₄
MW	266.34
InChIKey	DSGRZHOZFJPOFL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.35
logP	1.6092
PSA	62.36
MR	71.0108
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.14197
PM7_Total_Energy_ev	-3318.55961
PM7_Electronic_Energy_ev	-23741.65871
PM7_Dipole_Debye	4.42458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	0.157
PM7_COSMO_Area_square_ang	296.16
PM7_COSMO_Volue_cubic_ang	343.3
PM7_Electron_Affinity_ev	-0.157
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	9.501
PM7_Global_Hardness_ev	4.7505
PM7_Global_Softness_ev	0.2105041574571098
PM7_Chemical_Potential_ev	-4.5935
PM7_Electronigativity_ev	4.5935
PM7_Back_Donation_Energy_ev	-1.187625
PM7_Electrophilicity_ev	2.22084435848858
OPENEYE_Name	(3~{R},4~{S},5~{S})-5-hydroxy-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(C1O)C3(C(O3)CC=C(C)C)C
Canonical_SMILES	CC(=CC[C@H]1O[C@]1(C)[C@H]1[C@H](O)C(=O)CC[C@@]21CO2)C
InChI	1/C15H22O4/c1-9(2)4-5-11-14(3,19-11)13-12(17)10(16)6-7-15(13)8-18-15/h4,11-13,17H,5-8H2,1-3H3
InChI_3D	1S/C15H22O4/c1-9(2)4-5-11-14(3,19-11)13-12(17)10(16)6-7-15(13)8-18-15/h4,11-13,17H,5-8H2,1-3H3/t11-,12-,13-,14+,15+/m1/s1
AuxInfo	1/0/N:12,13,14,2,15,4,5,6,3,1,9,7,8,11,10,16,19,17,18/E:(1,2)/rA:41cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;s4;;s1;s7;;s5s6s8;s8s9;s3;s3;s11;s2s9;d1;s6s10;s9s11;s7;s2;s4;s4;s5;s5;s6;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s19;/rC:;.5904,4.8713,0;.2506,5.8118,0;.5056,-.866,0;1.5112,-.866,0;2.8796,.5079,0;.5056,.8716,0;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;-1.138,1.4724,0;1.0826,4.7833,0;.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;.5928,1.3639,0;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;-1.5215,1.1515,0;
Duplicates	ChEBI193518
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193518.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193518.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193518.sdf