CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194512 (107708)

Formula C₂₀H₂₆O₆

MW 362.42

InChIKey VMHHKWXZZUOHAX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.2919

PSA 82.06

MR 96.6868

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.73676

PM7_Total_Energy_ev -4578.33667

PM7_Electronic_Energy_ev -36460.09697

PM7_Dipole_Debye 5.7918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.718

PM7_LUMO_Energy_ev -1.068

PM7_COSMO_Area_square_ang 384.8

PM7_COSMO_Volue_cubic_ang 453.55

PM7_Electron_Affinity_ev 1.068

PM7_Ionization_Energy_ev 8.718

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 3.1296011764705884

OPENEYE_Name hydroxymethyl (~{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)OCO)C

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

InChI 1/C20H26O6/c1-13-6-5-9-20(3,4)16(13)8-7-15(19(23)25-12-21)11-24-17-10-14(2)18(22)26-17/h7-8,10-11,17,21H,5-6,9,12H2,1-4H3

InChI_3D 1S/C20H26O6/c1-13-6-5-9-20(3,4)16(13)8-7-15(19(23)25-12-21)11-24-17-10-14(2)18(22)26-17/h7-8,10-11,17,21H,5-6,9,12H2,1-4H3/b8-7+,15-11+/t17-/m1/s1

AuxInfo 1/0/N:17,16,18,19,12,11,7,6,13,1,8,20,4,2,9,3,14,5,10,15,24,21,22,25,26,23/E:(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;w6;;s7w8;s9;s4;s11;s12;s1;s3s13;s2;s4;s15;s15;;d5;d10;s5s14;s20;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;s24;/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;.3155,4.4159,0;-2.2592,1.2604,0;2.3155,4.4138,0;-.5007,1.5426,0;-.1836,5.2825,0;.8127,1.8173,0;.8146,3.5493,0;.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;-.1178,4.1664,0;.7488,4.6654,0;.0669,5.7152,0;

Duplicates ChEBI194512

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194512.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194512.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194512.sdf

Formula	C₂₀H₂₆O₆
MW	362.42
InChIKey	VMHHKWXZZUOHAX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.2919
PSA	82.06
MR	96.6868
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.73676
PM7_Total_Energy_ev	-4578.33667
PM7_Electronic_Energy_ev	-36460.09697
PM7_Dipole_Debye	5.7918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.718
PM7_LUMO_Energy_ev	-1.068
PM7_COSMO_Area_square_ang	384.8
PM7_COSMO_Volue_cubic_ang	453.55
PM7_Electron_Affinity_ev	1.068
PM7_Ionization_Energy_ev	8.718
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	3.1296011764705884
OPENEYE_Name	hydroxymethyl (~{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)OCO)C
Canonical_SMILES	OCOC(=O)/C(=C/O[C@@H]1OC(=O)C(=C1)C)/C=C/C1=C(C)CCCC1(C)C
InChI	1/C20H26O6/c1-13-6-5-9-20(3,4)16(13)8-7-15(19(23)25-12-21)11-24-17-10-14(2)18(22)26-17/h7-8,10-11,17,21H,5-6,9,12H2,1-4H3
InChI_3D	1S/C20H26O6/c1-13-6-5-9-20(3,4)16(13)8-7-15(19(23)25-12-21)11-24-17-10-14(2)18(22)26-17/h7-8,10-11,17,21H,5-6,9,12H2,1-4H3/b8-7+,15-11+/t17-/m1/s1
AuxInfo	1/0/N:17,16,18,19,12,11,7,6,13,1,8,20,4,2,9,3,14,5,10,15,24,21,22,25,26,23/E:(3,4)/rA:52cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s2;s3;w6;;s7w8;s9;s4;s11;s12;s1;s3s13;s2;s4;s15;s15;;d5;d10;s5s14;s20;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;s24;/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;.3155,4.4159,0;-2.2592,1.2604,0;2.3155,4.4138,0;-.5007,1.5426,0;-.1836,5.2825,0;.8127,1.8173,0;.8146,3.5493,0;.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;-.1178,4.1664,0;.7488,4.6654,0;.0669,5.7152,0;
Duplicates	ChEBI194512
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194512.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194512.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194512.sdf