CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4566 (1818)

Formula C₁₅H₁₈O₄

MW 262.3

InChIKey QOWDVJAIJZLWBJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.1

PSA 44.76

MR 68.346

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.78027

PM7_Total_Energy_ev -3266.06053

PM7_Electronic_Energy_ev -23552.08567

PM7_Dipole_Debye 4.92489

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.843

PM7_LUMO_Energy_ev -0.282

PM7_COSMO_Area_square_ang 267.05

PM7_COSMO_Volue_cubic_ang 308.92

PM7_Electron_Affinity_ev 0.282

PM7_Ionization_Energy_ev 9.843

PM7_Energy_Gap_ev 9.561

PM7_Global_Hardness_ev 4.7805

PM7_Global_Softness_ev 0.20918313983892897

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -1.195125

PM7_Electrophilicity_ev 2.6805675400062756

OPENEYE_Name (1~{R},3~{R},7~{R},13~{S})-13-methyl-6-methylene-4,14,16-trioxatetracyclo[11.2.1.0^{1,10}.0^{3,7}]hexadec-9-en-5-one

SMILES C1=C2CCC3(OCC2(O3)CC4C(C1)C(=C)C(=O)O4)C

Canonical_SMILES O=C1O[C@H]2[C@@H](C1=C)CC=C1[C@]3(C2)CO[C@](O3)(C)CC1

InChI 1/C15H18O4/c1-9-11-4-3-10-5-6-14(2)17-8-15(10,19-14)7-12(11)18-13(9)16/h3,11-12H,1,4-8H2,2H3

InChI_3D 1S/C15H18O4/c1-9-11-4-3-10-5-6-14(2)17-8-15(10,19-14)7-12(11)18-13(9)16/h3,11-12H,1,4-8H2,2H3/t11-,12-,14+,15+/m1/s1

AuxInfo 1/0/N:5,15,1,6,7,8,9,10,3,2,11,12,4,14,13,16,18,17,19/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;s1;s2;s7;;;s3s6;s9s11;s2s9s10;s8;s14;d4;s4s12;s10s14;s13s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;/rC:2.2414,2.6324,0;1.6027,3.4218,0;.9949,.1949,0;;1.7272,-.4861,0;2.0272,1.6438,0;2.1034,4.2875,0;1.6049,5.1552,0;-.0341,2.6202,0;-.3498,3.7884,0;1.1172,1.2014,0;.1978,1.6286,0;.5941,3.4181,0;.5996,5.1552,0;.2814,6.876,0;-.4214,-.9069,0;-.4926,.8861,0;-.3448,4.7936,0;1.1997,4.2272,0;2.7278,2.7481,0;2.2051,-.3393,0;1.6154,-.9734,0;2.5272,1.6481,0;2.1415,1.157,0;2.487,4.6082,0;2.486,3.9656,0;1.5184,5.6477,0;2.075,5.3255,0;-.4834,2.4007,0;-.3482,3.0093,0;-.4739,3.3041,0;-.8457,3.8522,0;1.1128,1.7014,0;.2939,1.1379,0;.7731,6.9669,0;-.2102,6.7851,0;.1905,7.3677,0;

Duplicates ChEBI4566

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4566.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4566.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4566.sdf

Formula	C₁₅H₁₈O₄
MW	262.3
InChIKey	QOWDVJAIJZLWBJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.1
PSA	44.76
MR	68.346
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.78027
PM7_Total_Energy_ev	-3266.06053
PM7_Electronic_Energy_ev	-23552.08567
PM7_Dipole_Debye	4.92489
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.843
PM7_LUMO_Energy_ev	-0.282
PM7_COSMO_Area_square_ang	267.05
PM7_COSMO_Volue_cubic_ang	308.92
PM7_Electron_Affinity_ev	0.282
PM7_Ionization_Energy_ev	9.843
PM7_Energy_Gap_ev	9.561
PM7_Global_Hardness_ev	4.7805
PM7_Global_Softness_ev	0.20918313983892897
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-1.195125
PM7_Electrophilicity_ev	2.6805675400062756
OPENEYE_Name	(1~{R},3~{R},7~{R},13~{S})-13-methyl-6-methylene-4,14,16-trioxatetracyclo[11.2.1.0^{1,10}.0^{3,7}]hexadec-9-en-5-one
SMILES	C1=C2CCC3(OCC2(O3)CC4C(C1)C(=C)C(=O)O4)C
Canonical_SMILES	O=C1O[C@H]2[C@@H](C1=C)CC=C1[C@]3(C2)CO[C@](O3)(C)CC1
InChI	1/C15H18O4/c1-9-11-4-3-10-5-6-14(2)17-8-15(10,19-14)7-12(11)18-13(9)16/h3,11-12H,1,4-8H2,2H3
InChI_3D	1S/C15H18O4/c1-9-11-4-3-10-5-6-14(2)17-8-15(10,19-14)7-12(11)18-13(9)16/h3,11-12H,1,4-8H2,2H3/t11-,12-,14+,15+/m1/s1
AuxInfo	1/0/N:5,15,1,6,7,8,9,10,3,2,11,12,4,14,13,16,18,17,19/rA:37cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;;s3;d3;s1;s2;s7;;;s3s6;s9s11;s2s9s10;s8;s14;d4;s4s12;s10s14;s13s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s15;s15;s15;/rC:2.2414,2.6324,0;1.6027,3.4218,0;.9949,.1949,0;;1.7272,-.4861,0;2.0272,1.6438,0;2.1034,4.2875,0;1.6049,5.1552,0;-.0341,2.6202,0;-.3498,3.7884,0;1.1172,1.2014,0;.1978,1.6286,0;.5941,3.4181,0;.5996,5.1552,0;.2814,6.876,0;-.4214,-.9069,0;-.4926,.8861,0;-.3448,4.7936,0;1.1997,4.2272,0;2.7278,2.7481,0;2.2051,-.3393,0;1.6154,-.9734,0;2.5272,1.6481,0;2.1415,1.157,0;2.487,4.6082,0;2.486,3.9656,0;1.5184,5.6477,0;2.075,5.3255,0;-.4834,2.4007,0;-.3482,3.0093,0;-.4739,3.3041,0;-.8457,3.8522,0;1.1128,1.7014,0;.2939,1.1379,0;.7731,6.9669,0;-.2102,6.7851,0;.1905,7.3677,0;
Duplicates	ChEBI4566
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4566.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4566.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4566.sdf