CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194504 (107702)

Formula C₁₉H₂₃O₅

MW 331.39

InChIKey WUBRWXCVIPHXLX-YWKQMGCTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.8835

PSA 72.83

MR 91.2048

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.57403

PM7_Total_Energy_ev -4121.51821

PM7_Electronic_Energy_ev -30901.5875

PM7_Dipole_Debye 17.62905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.063

PM7_LUMO_Energy_ev 1.496

PM7_COSMO_Area_square_ang 364

PM7_COSMO_Volue_cubic_ang 417.06

PM7_Electron_Affinity_ev -1.496

PM7_Ionization_Energy_ev 5.063

PM7_Energy_Gap_ev 6.559

PM7_Global_Hardness_ev 3.2795

PM7_Global_Softness_ev 0.3049245311785333

PM7_Chemical_Potential_ev -1.7835

PM7_Electronigativity_ev 1.7835

PM7_Back_Donation_Energy_ev -0.819875

PM7_Electrophilicity_ev 0.4849629897850282

OPENEYE_Name (~{E},2~{E})-2-[[(2~{R})-4-methyl-5-oxo-2~{H}-furan-2-yl]oxymethylene]-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enoate

SMILES C1=C(C(=O)OC1OC=C(C=CC2=C(CCCC2(C)C)C)C(=O)[O-])C

Canonical_SMILES OC(=O)/C(=C/O[C@@H]1OC(=O)C(=C1)C)/C=C/C1=C(C)CCCC1(C)C

InChI 1/C19H24O5/c1-12-6-5-9-19(3,4)15(12)8-7-14(17(20)21)11-23-16-10-13(2)18(22)24-16/h7-8,10-11,16H,5-6,9H2,1-4H3,(H,20,21)/p-1/fC19H23O5/q-1

InChI_3D 1S/C19H24O5/c1-12-6-5-9-19(3,4)15(12)8-7-14(17(20)21)11-23-16-10-13(2)18(22)24-16/h7-8,10-11,16H,5-6,9H2,1-4H3,(H,20,21)/b8-7+,14-11+/t16-/m1/s1

AuxInfo 1/1/N:17,16,18,19,12,11,7,6,13,1,8,4,2,9,3,14,10,5,15,20,22,21,24,23/E:(3,4)(20,21)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;w6;;s7w8;s9;s4;s11;s12;s1;s3s13;s2;s4;s15;s15;s10;d5;d10;s5s14;s8s14;s1;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;-1.0015,0,0;4.8146,3.5451,0;5.3149,2.6792,0;-1.308,.9518,0;3.8146,3.5461,0;3.3136,2.6807,0;1.8127,1.8162,0;2.3136,2.6817,0;1.8146,3.5483,0;6.3149,2.6738,0;6.8197,3.5431,0;6.3245,4.4177,0;.3118,.9518,0;5.3194,4.4143,0;-1.5903,-.8082,0;4.4361,1.1659,0;4.3798,4.7569,0;5.6208,6.1382,0;.8146,3.5493,0;-2.2592,1.2604,0;2.3155,4.4138,0;-.5007,1.5426,0;.8127,1.8173,0;.2934,-.4049,0;3.565,3.9794,0;3.5632,2.2474,0;2.0623,1.3829,0;6.7842,2.5012,0;6.2259,2.1818,0;7.2048,3.862,0;7.2013,3.22,0;6.2379,4.9102,0;6.7951,4.5866,0;.7682,.7476,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-1.8848,-1.2124,0;4.8685,.9148,0;4.0037,1.417,0;4.185,.7335,0;4.2086,4.2871,0;4.5511,5.2266,0;3.9101,4.9281,0;6.1133,6.0521,0;5.1283,6.2243,0;5.7069,6.6307,0;

Duplicates ChEBI194504

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194504.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194504.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194504.sdf

Formula	C₁₉H₂₃O₅
MW	331.39
InChIKey	WUBRWXCVIPHXLX-YWKQMGCTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.8835
PSA	72.83
MR	91.2048
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.57403
PM7_Total_Energy_ev	-4121.51821
PM7_Electronic_Energy_ev	-30901.5875
PM7_Dipole_Debye	17.62905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.063
PM7_LUMO_Energy_ev	1.496
PM7_COSMO_Area_square_ang	364
PM7_COSMO_Volue_cubic_ang	417.06
PM7_Electron_Affinity_ev	-1.496
PM7_Ionization_Energy_ev	5.063
PM7_Energy_Gap_ev	6.559
PM7_Global_Hardness_ev	3.2795
PM7_Global_Softness_ev	0.3049245311785333
PM7_Chemical_Potential_ev	-1.7835
PM7_Electronigativity_ev	1.7835
PM7_Back_Donation_Energy_ev	-0.819875
PM7_Electrophilicity_ev	0.4849629897850282
OPENEYE_Name	(~{E},2~{E})-2-[[(2~{R})-4-methyl-5-oxo-2~{H}-furan-2-yl]oxymethylene]-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enoate
SMILES	C1=C(C(=O)OC1OC=C(C=CC2=C(CCCC2(C)C)C)C(=O)[O-])C
Canonical_SMILES	OC(=O)/C(=C/O[C@@H]1OC(=O)C(=C1)C)/C=C/C1=C(C)CCCC1(C)C
InChI	1/C19H24O5/c1-12-6-5-9-19(3,4)15(12)8-7-14(17(20)21)11-23-16-10-13(2)18(22)24-16/h7-8,10-11,16H,5-6,9H2,1-4H3,(H,20,21)/p-1/fC19H23O5/q-1
InChI_3D	1S/C19H24O5/c1-12-6-5-9-19(3,4)15(12)8-7-14(17(20)21)11-23-16-10-13(2)18(22)24-16/h7-8,10-11,16H,5-6,9H2,1-4H3,(H,20,21)/b8-7+,14-11+/t16-/m1/s1
AuxInfo	1/1/N:17,16,18,19,12,11,7,6,13,1,8,4,2,9,3,14,10,5,15,20,22,21,24,23/E:(3,4)(20,21)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCO-OOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;w6;;s7w8;s9;s4;s11;s12;s1;s3s13;s2;s4;s15;s15;s10;d5;d10;s5s14;s8s14;s1;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;-1.0015,0,0;4.8146,3.5451,0;5.3149,2.6792,0;-1.308,.9518,0;3.8146,3.5461,0;3.3136,2.6807,0;1.8127,1.8162,0;2.3136,2.6817,0;1.8146,3.5483,0;6.3149,2.6738,0;6.8197,3.5431,0;6.3245,4.4177,0;.3118,.9518,0;5.3194,4.4143,0;-1.5903,-.8082,0;4.4361,1.1659,0;4.3798,4.7569,0;5.6208,6.1382,0;.8146,3.5493,0;-2.2592,1.2604,0;2.3155,4.4138,0;-.5007,1.5426,0;.8127,1.8173,0;.2934,-.4049,0;3.565,3.9794,0;3.5632,2.2474,0;2.0623,1.3829,0;6.7842,2.5012,0;6.2259,2.1818,0;7.2048,3.862,0;7.2013,3.22,0;6.2379,4.9102,0;6.7951,4.5866,0;.7682,.7476,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-1.8848,-1.2124,0;4.8685,.9148,0;4.0037,1.417,0;4.185,.7335,0;4.2086,4.2871,0;4.5511,5.2266,0;3.9101,4.9281,0;6.1133,6.0521,0;5.1283,6.2243,0;5.7069,6.6307,0;
Duplicates	ChEBI194504
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194504.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194504.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194504.sdf