CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194506 (107704)

Formula C₂₀H₂₆O₅

MW 346.42

InChIKey CKPATFHQOSFGEL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.26

logP 3.9719

PSA 61.83

MR 95.525

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.00745

PM7_Total_Energy_ev -4282.94167

PM7_Electronic_Energy_ev -33497.75699

PM7_Dipole_Debye 4.2667

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -1.006

PM7_COSMO_Area_square_ang 389.29

PM7_COSMO_Volue_cubic_ang 437.59

PM7_Electron_Affinity_ev 1.006

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 7.751

PM7_Global_Hardness_ev 3.8755

PM7_Global_Softness_ev 0.2580312217778351

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -0.968875

PM7_Electrophilicity_ev 3.0743184427815766

OPENEYE_Name methyl (~{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)OC)C

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

InChI 1/C20H26O5/c1-13-7-6-10-20(3,4)16(13)9-8-15(19(22)23-5)12-24-17-11-14(2)18(21)25-17/h8-9,11-12,17H,6-7,10H2,1-5H3

InChI_3D 1S/C20H26O5/c1-13-7-6-10-20(3,4)16(13)9-8-15(19(22)23-5)12-24-17-11-14(2)18(21)25-17/h8-9,11-12,17H,6-7,10H2,1-5H3/b9-8+,15-12+/t17-/m1/s1

AuxInfo 1/0/N:17,16,18,19,20,12,11,7,6,13,1,8,4,2,9,3,14,5,10,15,21,22,25,24,23/E:(3,4)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;w6;;s7w8;s9;s4;s11;s12;s1;s3s13;s2;s4;s15;s15;;d5;d10;s5s14;s8s14;s10s20;s1;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-1.0015,0,0;-.057,6.7979,0;-1.057,6.8004,0;-1.308,.9518,0;.8164,5.2814,0;.3155,4.4159,0;.3136,2.6838,0;.8146,3.5493,0;1.8146,3.5483,0;-1.5599,7.6648,0;-1.0576,8.5355,0;-.0525,8.5418,0;.3118,.9518,0;.4453,7.6686,0;-1.5903,-.8082,0;-1.5567,5.9342,0;1.7841,6.5416,0;1.7898,8.7887,0;3.3136,2.6807,0;-2.2592,1.2604,0;2.3155,4.4138,0;-.5007,1.5426,0;.8127,1.8173,0;2.3136,2.6817,0;.2934,-.4049,0;1.3164,5.2809,0;-.1845,4.4164,0;-.1864,2.6844,0;-1.9433,7.9857,0;-1.9421,7.3425,0;-.9729,9.0283,0;-1.5279,8.7054,0;.4176,8.7121,0;-.1405,9.034,0;.7682,.7476,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-1.8848,-1.2124,0;-1.9898,6.184,0;-1.1236,5.6843,0;-1.8065,5.5011,0;1.4621,6.1591,0;2.1061,6.9241,0;2.1666,6.2196,0;2.1099,8.4045,0;1.4698,9.1729,0;2.174,9.1087,0;3.3142,3.1807,0;3.3131,2.1807,0;3.8136,2.6801,0;

Duplicates ChEBI194506

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194506.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194506.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194506.sdf

Formula	C₂₀H₂₆O₅
MW	346.42
InChIKey	CKPATFHQOSFGEL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.26
logP	3.9719
PSA	61.83
MR	95.525
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.00745
PM7_Total_Energy_ev	-4282.94167
PM7_Electronic_Energy_ev	-33497.75699
PM7_Dipole_Debye	4.2667
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-1.006
PM7_COSMO_Area_square_ang	389.29
PM7_COSMO_Volue_cubic_ang	437.59
PM7_Electron_Affinity_ev	1.006
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	7.751
PM7_Global_Hardness_ev	3.8755
PM7_Global_Softness_ev	0.2580312217778351
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-0.968875
PM7_Electrophilicity_ev	3.0743184427815766
OPENEYE_Name	methyl (~{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)OC)C
Canonical_SMILES	COC(=O)/C(=C/O[C@@H]1OC(=O)C(=C1)C)/C=C/C1=C(C)CCCC1(C)C
InChI	1/C20H26O5/c1-13-7-6-10-20(3,4)16(13)9-8-15(19(22)23-5)12-24-17-11-14(2)18(21)25-17/h8-9,11-12,17H,6-7,10H2,1-5H3
InChI_3D	1S/C20H26O5/c1-13-7-6-10-20(3,4)16(13)9-8-15(19(22)23-5)12-24-17-11-14(2)18(21)25-17/h8-9,11-12,17H,6-7,10H2,1-5H3/b9-8+,15-12+/t17-/m1/s1
AuxInfo	1/0/N:17,16,18,19,20,12,11,7,6,13,1,8,4,2,9,3,14,5,10,15,21,22,25,24,23/E:(3,4)/rA:51cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;w6;;s7w8;s9;s4;s11;s12;s1;s3s13;s2;s4;s15;s15;;d5;d10;s5s14;s8s14;s10s20;s1;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;-1.0015,0,0;-.057,6.7979,0;-1.057,6.8004,0;-1.308,.9518,0;.8164,5.2814,0;.3155,4.4159,0;.3136,2.6838,0;.8146,3.5493,0;1.8146,3.5483,0;-1.5599,7.6648,0;-1.0576,8.5355,0;-.0525,8.5418,0;.3118,.9518,0;.4453,7.6686,0;-1.5903,-.8082,0;-1.5567,5.9342,0;1.7841,6.5416,0;1.7898,8.7887,0;3.3136,2.6807,0;-2.2592,1.2604,0;2.3155,4.4138,0;-.5007,1.5426,0;.8127,1.8173,0;2.3136,2.6817,0;.2934,-.4049,0;1.3164,5.2809,0;-.1845,4.4164,0;-.1864,2.6844,0;-1.9433,7.9857,0;-1.9421,7.3425,0;-.9729,9.0283,0;-1.5279,8.7054,0;.4176,8.7121,0;-.1405,9.034,0;.7682,.7476,0;-1.9945,-.5138,0;-1.1862,-1.1027,0;-1.8848,-1.2124,0;-1.9898,6.184,0;-1.1236,5.6843,0;-1.8065,5.5011,0;1.4621,6.1591,0;2.1061,6.9241,0;2.1666,6.2196,0;2.1099,8.4045,0;1.4698,9.1729,0;2.174,9.1087,0;3.3142,3.1807,0;3.3131,2.1807,0;3.8136,2.6801,0;
Duplicates	ChEBI194506
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194506.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194506.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194506.sdf