CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI3829 (1516)

Formula C₂₀H₂₂O₆

MW 358.39

InChIKey AALLCALQGXXWNA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 7

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 2.11

logP 2.5327

PSA 85.97

MR 90.0988

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.39475

PM7_Total_Energy_ev -4523.91608

PM7_Electronic_Energy_ev -38370.59663

PM7_Dipole_Debye 4.01756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.743

PM7_LUMO_Energy_ev -0.21

PM7_COSMO_Area_square_ang 321.85

PM7_COSMO_Volue_cubic_ang 407.76

PM7_Electron_Affinity_ev 0.21

PM7_Ionization_Energy_ev 9.743

PM7_Energy_Gap_ev 9.533

PM7_Global_Hardness_ev 4.7665

PM7_Global_Softness_ev 0.2097975453687192

PM7_Chemical_Potential_ev -4.9765

PM7_Electronigativity_ev 4.9765

PM7_Back_Donation_Energy_ev -1.191625

PM7_Electrophilicity_ev 2.5978760358753803

OPENEYE_Name (1~{R},2~{S},3~{S},5~{S},8~{R},11~{R},12~{R})-5-(3-furyl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.0^{2,11}.0^{3,8}]hexadec-15-ene-7,13-dione

SMILES c1cocc1C2CC3(C(C(=O)O2)CCC4(C3C5C=CC4(C(=O)O5)O)C)C

Canonical_SMILES O=C1O[C@@H](C[C@@]2([C@H]1CC[C@@]1([C@H]2[C@H]2C=C[C@]1(O)C(=O)O2)C)C)c1cocc1

InChI 1/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3

InChI_3D 1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13+,14-,15-,18+,19+,20-/m0/s1

AuxInfo 1/0/N:20,19,9,5,1,10,6,2,11,3,4,14,13,12,15,7,8,18,17,16,21,22,26,23,24,25/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;;;s9;;s4s11;s5;s7s9;s13;s6s8;s10s15s16;s11s14s15;s17;s18;d7;d8;s2s3;s7s12;s8s13;s16;s1;s2;s3;s5;s6;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s26;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.0116,-4.5037,0;3.9816,-4.7468,0;4.1585,-2.6521,0;3.5606,-6.4269,0;2.7619,-2.4292,0;1.9522,-3.016,0;2.1751,-1.6195,0;1.5883,-.8097,0;2.3161,-5.2222,0;3.5717,-1.8424,0;1.7293,-4.4125,0;4.2561,-5.7084,0;1.1425,-3.6028,0;2.9848,-1.0326,0;-.2745,-4.6297,0;4.4019,-.0057,0;3.7506,-3.5651,0;3.835,-7.3885,0;.5008,1.5426,0;5.1531,-2.5488,0;2.5906,-6.1838,0;5.1554,-5.2711,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.8744,-4.0229,0;4.3294,-4.3876,0;3.0553,-2.834,0;2.4685,-2.0243,0;1.6588,-2.6111,0;2.2456,-3.4208,0;2.4685,-2.0243,0;1.7703,-1.9129,0;1.9932,-.5163,0;1.8664,-5.4409,0;3.9765,-1.549,0;1.3244,-4.7059,0;-.568,-4.2248,0;.0189,-5.0346,0;-.6794,-4.9231,0;4.6953,-.4106,0;4.1085,.3991,0;4.8067,.2877,0;5.5696,-5.5512,0;

Duplicates ChEBI3829;ChEBI81144

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3829.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3829.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3829.sdf

Formula	C₂₀H₂₂O₆
MW	358.39
InChIKey	AALLCALQGXXWNA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	7
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	2.11
logP	2.5327
PSA	85.97
MR	90.0988
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.39475
PM7_Total_Energy_ev	-4523.91608
PM7_Electronic_Energy_ev	-38370.59663
PM7_Dipole_Debye	4.01756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.743
PM7_LUMO_Energy_ev	-0.21
PM7_COSMO_Area_square_ang	321.85
PM7_COSMO_Volue_cubic_ang	407.76
PM7_Electron_Affinity_ev	0.21
PM7_Ionization_Energy_ev	9.743
PM7_Energy_Gap_ev	9.533
PM7_Global_Hardness_ev	4.7665
PM7_Global_Softness_ev	0.2097975453687192
PM7_Chemical_Potential_ev	-4.9765
PM7_Electronigativity_ev	4.9765
PM7_Back_Donation_Energy_ev	-1.191625
PM7_Electrophilicity_ev	2.5978760358753803
OPENEYE_Name	(1~{R},2~{S},3~{S},5~{S},8~{R},11~{R},12~{R})-5-(3-furyl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.0^{2,11}.0^{3,8}]hexadec-15-ene-7,13-dione
SMILES	c1cocc1C2CC3(C(C(=O)O2)CCC4(C3C5C=CC4(C(=O)O5)O)C)C
Canonical_SMILES	O=C1O[C@@H](C[C@@]2([C@H]1CC[C@@]1([C@H]2[C@H]2C=C[C@]1(O)C(=O)O2)C)C)c1cocc1
InChI	1/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3
InChI_3D	1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13+,14-,15-,18+,19+,20-/m0/s1
AuxInfo	1/0/N:20,19,9,5,1,10,6,2,11,3,4,14,13,12,15,7,8,18,17,16,21,22,26,23,24,25/rA:48cCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;;d5;;;;s9;;s4s11;s5;s7s9;s13;s6s8;s10s15s16;s11s14s15;s17;s18;d7;d8;s2s3;s7s12;s8s13;s16;s1;s2;s3;s5;s6;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s26;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.0116,-4.5037,0;3.9816,-4.7468,0;4.1585,-2.6521,0;3.5606,-6.4269,0;2.7619,-2.4292,0;1.9522,-3.016,0;2.1751,-1.6195,0;1.5883,-.8097,0;2.3161,-5.2222,0;3.5717,-1.8424,0;1.7293,-4.4125,0;4.2561,-5.7084,0;1.1425,-3.6028,0;2.9848,-1.0326,0;-.2745,-4.6297,0;4.4019,-.0057,0;3.7506,-3.5651,0;3.835,-7.3885,0;.5008,1.5426,0;5.1531,-2.5488,0;2.5906,-6.1838,0;5.1554,-5.2711,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.8744,-4.0229,0;4.3294,-4.3876,0;3.0553,-2.834,0;2.4685,-2.0243,0;1.6588,-2.6111,0;2.2456,-3.4208,0;2.4685,-2.0243,0;1.7703,-1.9129,0;1.9932,-.5163,0;1.8664,-5.4409,0;3.9765,-1.549,0;1.3244,-4.7059,0;-.568,-4.2248,0;.0189,-5.0346,0;-.6794,-4.9231,0;4.6953,-.4106,0;4.1085,.3991,0;4.8067,.2877,0;5.5696,-5.5512,0;
Duplicates	ChEBI3829;ChEBI81144
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3829.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3829.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/ChEBI3829.sdf