CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185770_s0 (100365)

Formula C₁₃H₁₂O₅

MW 248.23

InChIKey BNQDPVXVNJANSG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 0.0529

PSA 65.13

MR 61.996

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.75187

PM7_Total_Energy_ev -3231.01249

PM7_Electronic_Energy_ev -17400.00169

PM7_Dipole_Debye 3.77059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.99

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 304.39

PM7_COSMO_Volue_cubic_ang 299.88

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 9.99

PM7_Energy_Gap_ev 8.908

PM7_Global_Hardness_ev 4.454

PM7_Global_Softness_ev 0.224517287831163

PM7_Chemical_Potential_ev -5.536

PM7_Electronigativity_ev 5.536

PM7_Back_Donation_Energy_ev -1.1135

PM7_Electrophilicity_ev 3.440423888639425

OPENEYE_Name methyl (~{Z})-7-[(2~{R},3~{R})-3-(acetoxymethyl)oxiran-2-yl]hept-2-en-4,6-diynoate

SMILES C(#CC=CC(=O)OC)C#CC1C(O1)COC(=O)C

Canonical_SMILES COC(=O)/C=CC#CC#C[C@H]1O[C@@H]1COC(=O)C

InChI 1/C13H12O5/c1-10(14)17-9-12-11(18-12)7-5-3-4-6-8-13(15)16-2/h6,8,11-12H,9H2,1-2H3

InChI_3D 1S/C13H12O5/c1-10(14)17-9-12-11(18-12)7-5-3-4-6-8-13(15)16-2/h6,8,11-12H,9H2,1-2H3/b8-6-/t11-,12-/m1/s1

AuxInfo 1/0/N:11,12,1,3,2,5,4,6,13,8,9,10,7,15,14,17,18,16/rA:30cCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;t1;t2;s3;w5;s6;;s4;s9;s8;;s10;d7;d8;s9s10;s7s12;s8s13;s5;s6;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:-.5199,-2.9546,0;-.3466,-1.9697,0;-.6932,-3.9395,0;-.1733,-.9849,0;-.8665,-4.9244,0;-.1002,-5.5669,0;-.2735,-6.5517,0;3.6455,.0393,0;;1,0,0;4.5854,.3807,0;.3195,-8.1791,0;1.9399,.3413,0;-1.213,-6.8941,0;3.4711,-.9453,0;.5,.8682,0;.4928,-7.1942,0;2.8799,.6827,0;-1.3362,-5.0955,0;.3696,-5.3957,0;-.47,.1707,0;1.0866,-.4924,0;4.4147,.8506,0;4.7561,-.0893,0;5.0554,.5513,0;.8119,-8.2658,0;-.1729,-8.0925,0;.2329,-8.6715,0;1.7693,.8113,0;2.1106,-.1286,0;

Duplicates ChEBI185770_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185770_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185770_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185770_s0.sdf

Formula	C₁₃H₁₂O₅
MW	248.23
InChIKey	BNQDPVXVNJANSG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	0.0529
PSA	65.13
MR	61.996
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.75187
PM7_Total_Energy_ev	-3231.01249
PM7_Electronic_Energy_ev	-17400.00169
PM7_Dipole_Debye	3.77059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.99
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	304.39
PM7_COSMO_Volue_cubic_ang	299.88
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	9.99
PM7_Energy_Gap_ev	8.908
PM7_Global_Hardness_ev	4.454
PM7_Global_Softness_ev	0.224517287831163
PM7_Chemical_Potential_ev	-5.536
PM7_Electronigativity_ev	5.536
PM7_Back_Donation_Energy_ev	-1.1135
PM7_Electrophilicity_ev	3.440423888639425
OPENEYE_Name	methyl (~{Z})-7-[(2~{R},3~{R})-3-(acetoxymethyl)oxiran-2-yl]hept-2-en-4,6-diynoate
SMILES	C(#CC=CC(=O)OC)C#CC1C(O1)COC(=O)C
Canonical_SMILES	COC(=O)/C=CC#CC#C[C@H]1O[C@@H]1COC(=O)C
InChI	1/C13H12O5/c1-10(14)17-9-12-11(18-12)7-5-3-4-6-8-13(15)16-2/h6,8,11-12H,9H2,1-2H3
InChI_3D	1S/C13H12O5/c1-10(14)17-9-12-11(18-12)7-5-3-4-6-8-13(15)16-2/h6,8,11-12H,9H2,1-2H3/b8-6-/t11-,12-/m1/s1
AuxInfo	1/0/N:11,12,1,3,2,5,4,6,13,8,9,10,7,15,14,17,18,16/rA:30cCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:s1;t1;t2;s3;w5;s6;;s4;s9;s8;;s10;d7;d8;s9s10;s7s12;s8s13;s5;s6;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:-.5199,-2.9546,0;-.3466,-1.9697,0;-.6932,-3.9395,0;-.1733,-.9849,0;-.8665,-4.9244,0;-.1002,-5.5669,0;-.2735,-6.5517,0;3.6455,.0393,0;;1,0,0;4.5854,.3807,0;.3195,-8.1791,0;1.9399,.3413,0;-1.213,-6.8941,0;3.4711,-.9453,0;.5,.8682,0;.4928,-7.1942,0;2.8799,.6827,0;-1.3362,-5.0955,0;.3696,-5.3957,0;-.47,.1707,0;1.0866,-.4924,0;4.4147,.8506,0;4.7561,-.0893,0;5.0554,.5513,0;.8119,-8.2658,0;-.1729,-8.0925,0;.2329,-8.6715,0;1.7693,.8113,0;2.1106,-.1286,0;
Duplicates	ChEBI185770_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185770_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185770_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185770_s0.sdf