CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182461 (97565)

Formula C₁₅H₁₈O₄

MW 262.3

InChIKey IOGFBFUSBVLQMS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.02

logP 2.2902

PSA 52.6

MR 69.537

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.28095

PM7_Total_Energy_ev -3266.0409

PM7_Electronic_Energy_ev -23649.89099

PM7_Dipole_Debye 10.1465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.962

PM7_LUMO_Energy_ev -0.33

PM7_COSMO_Area_square_ang 264.41

PM7_COSMO_Volue_cubic_ang 313.2

PM7_Electron_Affinity_ev 0.33

PM7_Ionization_Energy_ev 9.962

PM7_Energy_Gap_ev 9.632

PM7_Global_Hardness_ev 4.816

PM7_Global_Softness_ev 0.20764119601328904

PM7_Chemical_Potential_ev -5.146

PM7_Electronigativity_ev 5.146

PM7_Back_Donation_Energy_ev -1.204

PM7_Electrophilicity_ev 2.7493060631229236

OPENEYE_Name (1~{R},2~{R},6~{S})-1,9-dimethyl-5-methylene-3,14-dioxatricyclo[8.4.0.0^{2,6}]tetradec-9-ene-4,13-dione

SMILES C12=C(CCC3C(=C)C(=O)OC3C1(OC(=O)CC2)C)C

Canonical_SMILES O=C1CCC2=C(C)CC[C@@H]3[C@H]([C@@]2(O1)C)OC(=O)C3=C

InChI 1/C15H18O4/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(16)19-15/h10,13H,2,4-7H2,1,3H3

InChI_3D 1S/C15H18O4/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(16)19-15/h10,13H,2,4-7H2,1,3H3/t10-,13+,15+/m0/s1

AuxInfo 1/0/N:14,6,15,8,10,7,9,2,3,11,1,5,12,4,13,17,16,18,19/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;s1;s2;s5s7;s8;s3s10;s11;s1s12;s2;s13;d4;d5;s4s12;s5s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;-.6235,-.7818,0;2.2594,-2.2697,0;3.0125,-1.6117,0;1,1.7321,0;2.3491,-3.2656,0;-.5,.866,0;-.401,-1.7568,0;0,1.732,0;.5,-2.1906,0;1.401,-1.7568,0;1.6235,-.7818,0;1,0,0;-1.5984,-.5593,0;2.7451,.1308,0;3.9874,-1.8342,0;1.5,2.5981,0;2.6195,-.6922,0;1.5,.866,0;2.8027,-3.4758,0;1.9402,-3.5534,0;-.883,.5446,0;-.883,1.1874,0;-.5122,-2.2442,0;-.901,-1.7568,0;-.4698,1.9031,0;.0868,2.2245,0;.8117,-2.5816,0;.1883,-2.5816,0;1.0101,-1.445,0;1.9525,-1.1584,0;-1.7097,-1.0468,0;-2.0859,-.4481,0;-1.4872,-.0718,0;2.7825,-.3678,0;2.7077,.6294,0;3.2437,.1681,0;

Duplicates ChEBI182461

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182461.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182461.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182461.sdf

Formula	C₁₅H₁₈O₄
MW	262.3
InChIKey	IOGFBFUSBVLQMS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.02
logP	2.2902
PSA	52.6
MR	69.537
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.28095
PM7_Total_Energy_ev	-3266.0409
PM7_Electronic_Energy_ev	-23649.89099
PM7_Dipole_Debye	10.1465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.962
PM7_LUMO_Energy_ev	-0.33
PM7_COSMO_Area_square_ang	264.41
PM7_COSMO_Volue_cubic_ang	313.2
PM7_Electron_Affinity_ev	0.33
PM7_Ionization_Energy_ev	9.962
PM7_Energy_Gap_ev	9.632
PM7_Global_Hardness_ev	4.816
PM7_Global_Softness_ev	0.20764119601328904
PM7_Chemical_Potential_ev	-5.146
PM7_Electronigativity_ev	5.146
PM7_Back_Donation_Energy_ev	-1.204
PM7_Electrophilicity_ev	2.7493060631229236
OPENEYE_Name	(1~{R},2~{R},6~{S})-1,9-dimethyl-5-methylene-3,14-dioxatricyclo[8.4.0.0^{2,6}]tetradec-9-ene-4,13-dione
SMILES	C12=C(CCC3C(=C)C(=O)OC3C1(OC(=O)CC2)C)C
Canonical_SMILES	O=C1CCC2=C(C)CC[C@@H]3[C@H]([C@@]2(O1)C)OC(=O)C3=C
InChI	1/C15H18O4/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(16)19-15/h10,13H,2,4-7H2,1,3H3
InChI_3D	1S/C15H18O4/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(16)19-15/h10,13H,2,4-7H2,1,3H3/t10-,13+,15+/m0/s1
AuxInfo	1/0/N:14,6,15,8,10,7,9,2,3,11,1,5,12,4,13,17,16,18,19/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;;d3;s1;s2;s5s7;s8;s3s10;s11;s1s12;s2;s13;d4;d5;s4s12;s5s13;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;-.6235,-.7818,0;2.2594,-2.2697,0;3.0125,-1.6117,0;1,1.7321,0;2.3491,-3.2656,0;-.5,.866,0;-.401,-1.7568,0;0,1.732,0;.5,-2.1906,0;1.401,-1.7568,0;1.6235,-.7818,0;1,0,0;-1.5984,-.5593,0;2.7451,.1308,0;3.9874,-1.8342,0;1.5,2.5981,0;2.6195,-.6922,0;1.5,.866,0;2.8027,-3.4758,0;1.9402,-3.5534,0;-.883,.5446,0;-.883,1.1874,0;-.5122,-2.2442,0;-.901,-1.7568,0;-.4698,1.9031,0;.0868,2.2245,0;.8117,-2.5816,0;.1883,-2.5816,0;1.0101,-1.445,0;1.9525,-1.1584,0;-1.7097,-1.0468,0;-2.0859,-.4481,0;-1.4872,-.0718,0;2.7825,-.3678,0;2.7077,.6294,0;3.2437,.1681,0;
Duplicates	ChEBI182461
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182461.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182461.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182461.sdf