CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194511 (107707)

Formula C₁₉H₂₄O₄

MW 316.4

InChIKey LFLCTJPNVBWOOI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

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 3.17

logP 3.9978

PSA 52.6

MR 89.633

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.19308

PM7_Total_Energy_ev -3837.36285

PM7_Electronic_Energy_ev -29697.09619

PM7_Dipole_Debye 5.77049

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.717

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 340.9

PM7_COSMO_Volue_cubic_ang 413.53

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 8.717

PM7_Energy_Gap_ev 7.617

PM7_Global_Hardness_ev 3.8085

PM7_Global_Softness_ev 0.2625705658395694

PM7_Chemical_Potential_ev -4.9085

PM7_Electronigativity_ev 4.9085

PM7_Back_Donation_Energy_ev -0.952125

PM7_Electrophilicity_ev 3.1631051923329396

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-enal

SMILES C1=C(C(=O)OC1OC=C(C=CC2=C(CCCC2(C)C)C)C=O)C

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

InChI 1/C19H24O4/c1-13-6-5-9-19(3,4)16(13)8-7-15(11-20)12-22-17-10-14(2)18(21)23-17/h7-8,10-12,17H,5-6,9H2,1-4H3

InChI_3D 1S/C19H24O4/c1-13-6-5-9-19(3,4)16(13)8-7-15(11-20)12-22-17-10-14(2)18(21)23-17/h7-8,10-12,17H,5-6,9H2,1-4H3/b8-7+,15-12+/t17-/m1/s1

AuxInfo 1/0/N:17,16,18,19,12,11,7,6,13,1,9,8,4,2,10,3,14,5,15,21,20,23,22/E:(3,4)/rA:47cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;w6;;;s7w8s9;s4;s11;s12;s1;s3s13;s2;s4;s15;s15;d5;d9;s5s14;s8s14;s1;s6;s7;s8;s9;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;1.8146,3.5483,0;2.3136,2.6817,0;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;-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;1.3146,3.5488,0;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 ChEBI194511

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194511.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194511.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194511.sdf

Formula	C₁₉H₂₄O₄
MW	316.4
InChIKey	LFLCTJPNVBWOOI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
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	3.17
logP	3.9978
PSA	52.6
MR	89.633
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.19308
PM7_Total_Energy_ev	-3837.36285
PM7_Electronic_Energy_ev	-29697.09619
PM7_Dipole_Debye	5.77049
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.717
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	340.9
PM7_COSMO_Volue_cubic_ang	413.53
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	8.717
PM7_Energy_Gap_ev	7.617
PM7_Global_Hardness_ev	3.8085
PM7_Global_Softness_ev	0.2625705658395694
PM7_Chemical_Potential_ev	-4.9085
PM7_Electronigativity_ev	4.9085
PM7_Back_Donation_Energy_ev	-0.952125
PM7_Electrophilicity_ev	3.1631051923329396
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-enal
SMILES	C1=C(C(=O)OC1OC=C(C=CC2=C(CCCC2(C)C)C)C=O)C
Canonical_SMILES	O=C/C(=C/O[C@@H]1OC(=O)C(=C1)C)/C=C/C1=C(C)CCCC1(C)C
InChI	1/C19H24O4/c1-13-6-5-9-19(3,4)16(13)8-7-15(11-20)12-22-17-10-14(2)18(21)23-17/h7-8,10-12,17H,5-6,9H2,1-4H3
InChI_3D	1S/C19H24O4/c1-13-6-5-9-19(3,4)16(13)8-7-15(11-20)12-22-17-10-14(2)18(21)23-17/h7-8,10-12,17H,5-6,9H2,1-4H3/b8-7+,15-12+/t17-/m1/s1
AuxInfo	1/0/N:17,16,18,19,12,11,7,6,13,1,9,8,4,2,10,3,14,5,15,21,20,23,22/E:(3,4)/rA:47cCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;w6;;;s7w8s9;s4;s11;s12;s1;s3s13;s2;s4;s15;s15;d5;d9;s5s14;s8s14;s1;s6;s7;s8;s9;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;1.8146,3.5483,0;2.3136,2.6817,0;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;-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;1.3146,3.5488,0;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	ChEBI194511
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194511.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194511.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194511.sdf