CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4976 (2091)

Formula C₂₁H₂₄O₆

MW 372.42

InChIKey COELSLLVNMRXHB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 3.1818

PSA 63.22

MR 98.279

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.6525

PM7_Total_Energy_ev -4672.60159

PM7_Electronic_Energy_ev -39468.24094

PM7_Dipole_Debye 3.91954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -0.296

PM7_COSMO_Area_square_ang 366.05

PM7_COSMO_Volue_cubic_ang 446.54

PM7_Electron_Affinity_ev 0.296

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 8.56

PM7_Global_Hardness_ev 4.28

PM7_Global_Softness_ev 0.2336448598130841

PM7_Chemical_Potential_ev -4.576

PM7_Electronigativity_ev 4.576

PM7_Back_Donation_Energy_ev -1.07

PM7_Electrophilicity_ev 2.4462355140186918

OPENEYE_Name (2~{S},3~{R},3~{a}~{R},7~{S},7~{a}~{S})-7-allyl-2-(1,3-benzodioxol-5-yl)-3~{a},4-dimethoxy-3-methyl-2,3,7,7~{a}-tetrahydrobenzofuran-6-one

SMILES c1cc2c(cc1C3C(C4(C(=CC(=O)C(C4O3)CC=C)OC)OC)C)OCO2

Canonical_SMILES C=CC[C@@H]1C(=O)C=C([C@@]2([C@H]1O[C@@H]([C@H]2C)c1ccc2c(c1)OCO2)OC)OC

InChI 1/C21H24O6/c1-5-6-14-15(22)10-18(23-3)21(24-4)12(2)19(27-20(14)21)13-7-8-16-17(9-13)26-11-25-16/h5,7-10,12,14,19-20H,1,6,11H2,2-4H3

InChI_3D 1S/C21H24O6/c1-5-6-14-15(22)10-18(23-3)21(24-4)12(2)19(27-20(14)21)13-7-8-16-17(9-13)26-11-25-16/h5,7-10,12,14,19-20H,1,6,11H2,2-4H3/t12-,14-,19+,20+,21+/m1/s1

AuxInfo 1/0/N:10,18,19,20,11,21,1,2,3,7,12,15,4,14,9,5,6,8,13,16,17,22,26,27,23,24,25/rA:51cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;;d10;;s4;s9;s13;s14;s8s15s16;s15;;;s11s14;d9;s5s12;s6s12;s13s16;s8s19;s17s20;s1;s2;s3;s7;s10;s10;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-4.184,-1.3196,0;-3.4376,-1.986,0;-3.9762,-.3355,0;-.9924,2.6642,0;-.8538,1.6739,0;3.2858,-.5036,0;-.8653,-1.507,0;-3.022,-.0178,0;-1.6129,-2.1819,0;-2.2776,-.6942,0;-2.4857,-1.6794,0;-.3109,-3.3512,0;-4.5955,-3.2741,0;-2.7751,-4.4142,0;-1.6422,1.0587,0;-4.7222,.3305,0;2.6938,.311,0;2.6938,-1.3184,0;-1.2762,-.5877,0;-3.6447,-2.9643,0;-2.6698,-3.4197,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-4.6591,-1.4754,0;-.5982,2.9718,0;-1.4558,2.8519,0;-.3904,1.4863,0;3.6573,-.169,0;3.6574,-.8382,0;-.5709,-1.9111,0;-3.2581,.4229,0;-1.9063,-2.5868,0;-2.7534,-.8479,0;.0232,-2.9792,0;.0611,-3.6853,0;-.645,-3.7232,0;-4.7504,-2.7987,0;-4.4406,-3.7495,0;-5.0709,-3.4289,0;-2.2778,-4.4668,0;-3.2723,-4.3616,0;-2.8277,-4.9114,0;-1.3347,.6645,0;-1.9498,1.4529,0;

Duplicates ChEBI4976

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4976.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4976.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4976.sdf

Formula	C₂₁H₂₄O₆
MW	372.42
InChIKey	COELSLLVNMRXHB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	3.1818
PSA	63.22
MR	98.279
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.6525
PM7_Total_Energy_ev	-4672.60159
PM7_Electronic_Energy_ev	-39468.24094
PM7_Dipole_Debye	3.91954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-0.296
PM7_COSMO_Area_square_ang	366.05
PM7_COSMO_Volue_cubic_ang	446.54
PM7_Electron_Affinity_ev	0.296
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	8.56
PM7_Global_Hardness_ev	4.28
PM7_Global_Softness_ev	0.2336448598130841
PM7_Chemical_Potential_ev	-4.576
PM7_Electronigativity_ev	4.576
PM7_Back_Donation_Energy_ev	-1.07
PM7_Electrophilicity_ev	2.4462355140186918
OPENEYE_Name	(2~{S},3~{R},3~{a}~{R},7~{S},7~{a}~{S})-7-allyl-2-(1,3-benzodioxol-5-yl)-3~{a},4-dimethoxy-3-methyl-2,3,7,7~{a}-tetrahydrobenzofuran-6-one
SMILES	c1cc2c(cc1C3C(C4(C(=CC(=O)C(C4O3)CC=C)OC)OC)C)OCO2
Canonical_SMILES	C=CC[C@@H]1C(=O)C=C([C@@]2([C@H]1O[C@@H]([C@H]2C)c1ccc2c(c1)OCO2)OC)OC
InChI	1/C21H24O6/c1-5-6-14-15(22)10-18(23-3)21(24-4)12(2)19(27-20(14)21)13-7-8-16-17(9-13)26-11-25-16/h5,7-10,12,14,19-20H,1,6,11H2,2-4H3
InChI_3D	1S/C21H24O6/c1-5-6-14-15(22)10-18(23-3)21(24-4)12(2)19(27-20(14)21)13-7-8-16-17(9-13)26-11-25-16/h5,7-10,12,14,19-20H,1,6,11H2,2-4H3/t12-,14-,19+,20+,21+/m1/s1
AuxInfo	1/0/N:10,18,19,20,11,21,1,2,3,7,12,15,4,14,9,5,6,8,13,16,17,22,26,27,23,24,25/rA:51cCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s7;;d10;;s4;s9;s13;s14;s8s15s16;s15;;;s11s14;d9;s5s12;s6s12;s13s16;s8s19;s17s20;s1;s2;s3;s7;s10;s10;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-4.184,-1.3196,0;-3.4376,-1.986,0;-3.9762,-.3355,0;-.9924,2.6642,0;-.8538,1.6739,0;3.2858,-.5036,0;-.8653,-1.507,0;-3.022,-.0178,0;-1.6129,-2.1819,0;-2.2776,-.6942,0;-2.4857,-1.6794,0;-.3109,-3.3512,0;-4.5955,-3.2741,0;-2.7751,-4.4142,0;-1.6422,1.0587,0;-4.7222,.3305,0;2.6938,.311,0;2.6938,-1.3184,0;-1.2762,-.5877,0;-3.6447,-2.9643,0;-2.6698,-3.4197,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-4.6591,-1.4754,0;-.5982,2.9718,0;-1.4558,2.8519,0;-.3904,1.4863,0;3.6573,-.169,0;3.6574,-.8382,0;-.5709,-1.9111,0;-3.2581,.4229,0;-1.9063,-2.5868,0;-2.7534,-.8479,0;.0232,-2.9792,0;.0611,-3.6853,0;-.645,-3.7232,0;-4.7504,-2.7987,0;-4.4406,-3.7495,0;-5.0709,-3.4289,0;-2.2778,-4.4668,0;-3.2723,-4.3616,0;-2.8277,-4.9114,0;-1.3347,.6645,0;-1.9498,1.4529,0;
Duplicates	ChEBI4976
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4976.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4976.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4976.sdf