CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8173 (3644)

Formula C₂₄H₂₄O₁₁

MW 488.45

InChIKey ZGBQEJGNORPNKC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 64

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP 2.69

logP 2.5859

PSA 109.37

MR 115.445

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.8658

PM7_Total_Energy_ev -6516.73655

PM7_Electronic_Energy_ev -58961.43241

PM7_Dipole_Debye 3.62592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.342

PM7_LUMO_Energy_ev -0.141

PM7_COSMO_Area_square_ang 440.85

PM7_COSMO_Volue_cubic_ang 525.37

PM7_Electron_Affinity_ev 0.141

PM7_Ionization_Energy_ev 8.342

PM7_Energy_Gap_ev 8.201

PM7_Global_Hardness_ev 4.1005

PM7_Global_Softness_ev 0.24387269845140835

PM7_Chemical_Potential_ev -4.2415

PM7_Electronigativity_ev 4.2415

PM7_Back_Donation_Energy_ev -1.025125

PM7_Electrophilicity_ev 2.1936742165589562

OPENEYE_Name [(3~{S},3~{a}~{S},6~{S},6~{a}~{R})-6-(6-methoxy-1,3-benzodioxol-5-yl)-3-[(6-methoxy-1,3-benzodioxol-5-yl)oxy]-3,4,6,6~{a}-tetrahydro-1~{H}-furo[3,4-c]furan-3~{a}-yl] acetate

SMILES c1c(c(cc2c1OCO2)OC)C3C4COC(C4(CO3)OC(=O)C)Oc5cc6c(cc5OC)OCO6

Canonical_SMILES COc1cc2OCOc2cc1O[C@@H]1OC[C@H]2[C@@]1(CO[C@@H]2c1cc2OCOc2cc1OC)OC(=O)C

InChI 1/C24H24O11/c1-12(25)35-24-9-29-22(13-4-17-18(31-10-30-17)5-15(13)26-2)14(24)8-28-23(24)34-21-7-20-19(32-11-33-20)6-16(21)27-3/h4-7,14,22-23H,8-11H2,1-3H3

InChI_3D 1S/C24H24O11/c1-12(25)35-24-9-29-22(13-4-17-18(31-10-30-17)5-15(13)26-2)14(24)8-28-23(24)34-21-7-20-19(32-11-33-20)6-16(21)27-3/h4-7,14,22-23H,8-11H2,1-3H3/t14-,22-,23+,24-/m1/s1

AuxInfo 1/0/N:22,23,24,1,2,4,3,14,15,16,17,13,5,19,10,12,6,7,9,8,11,18,20,21,25,33,34,31,30,26,27,29,28,32,35/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;s2d6;d3;d4s8;d2s5;s3;s4d11;;;;;;s5;s14s18;;s15s19s20;s13;;;d13;s6s16;s7s16;s8s17;s9s17;s15s18;s14s20;s11s20;s10s23;s12s24;s13s21;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.868,.5079,0;.868,-1.5037,0;-6.1492,-.0892,0;-6.9538,1.7545,0;;1.736,0,0;1.736,-1.0071,0;-7.1479,.0292,0;-7.5507,.9522,0;0,-1.0058,0;-5.5568,.7235,0;-5.9591,1.6453,0;-3.1831,2.2521,0;-1.821,2.1418,0;-2.2761,-.317,0;3.2858,-.5036,0;-8.7698,-.1292,0;-.8675,.4975,0;-1.6175,1.1627,0;-3.2259,1.3391,0;-2.4857,.6666,0;-3.0741,3.2461,0;-.8639,-2.507,0;-5.7678,3.3668,0;-4.0985,1.8495,0;2.6938,.311,0;2.6938,-1.3184,0;-7.9014,-.639,0;-8.5531,.8544,0;-1.2759,-.4216,0;-2.8152,2.2509,0;-3.8173,.5328,0;-.8653,-1.507,0;-5.3665,2.4508,0;-2.3767,1.6606,0;.868,1.0079,0;.8677,-2.0037,0;-5.9493,-.5474,0;-7.1535,2.2129,0;-1.8187,2.6418,0;-1.3235,2.1919,0;-2.2758,-.817,0;-2.7733,-.3696,0;3.6573,-.169,0;3.6574,-.8382,0;-8.9765,-.5844,0;-9.2442,.0288,0;-.5757,.9035,0;-1.669,.6654,0;-3.6578,1.591,0;-3.5711,3.3006,0;-2.577,3.1916,0;-3.0195,3.7431,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;-6.2257,3.1662,0;-5.3098,3.5674,0;-5.9684,3.8248,0;

Duplicates ChEBI8173

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8173.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8173.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8173.sdf

Formula	C₂₄H₂₄O₁₁
MW	488.45
InChIKey	ZGBQEJGNORPNKC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	64
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	2.69
logP	2.5859
PSA	109.37
MR	115.445
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.8658
PM7_Total_Energy_ev	-6516.73655
PM7_Electronic_Energy_ev	-58961.43241
PM7_Dipole_Debye	3.62592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.342
PM7_LUMO_Energy_ev	-0.141
PM7_COSMO_Area_square_ang	440.85
PM7_COSMO_Volue_cubic_ang	525.37
PM7_Electron_Affinity_ev	0.141
PM7_Ionization_Energy_ev	8.342
PM7_Energy_Gap_ev	8.201
PM7_Global_Hardness_ev	4.1005
PM7_Global_Softness_ev	0.24387269845140835
PM7_Chemical_Potential_ev	-4.2415
PM7_Electronigativity_ev	4.2415
PM7_Back_Donation_Energy_ev	-1.025125
PM7_Electrophilicity_ev	2.1936742165589562
OPENEYE_Name	[(3~{S},3~{a}~{S},6~{S},6~{a}~{R})-6-(6-methoxy-1,3-benzodioxol-5-yl)-3-[(6-methoxy-1,3-benzodioxol-5-yl)oxy]-3,4,6,6~{a}-tetrahydro-1~{H}-furo[3,4-c]furan-3~{a}-yl] acetate
SMILES	c1c(c(cc2c1OCO2)OC)C3C4COC(C4(CO3)OC(=O)C)Oc5cc6c(cc5OC)OCO6
Canonical_SMILES	COc1cc2OCOc2cc1O[C@@H]1OC[C@H]2[C@@]1(CO[C@@H]2c1cc2OCOc2cc1OC)OC(=O)C
InChI	1/C24H24O11/c1-12(25)35-24-9-29-22(13-4-17-18(31-10-30-17)5-15(13)26-2)14(24)8-28-23(24)34-21-7-20-19(32-11-33-20)6-16(21)27-3/h4-7,14,22-23H,8-11H2,1-3H3
InChI_3D	1S/C24H24O11/c1-12(25)35-24-9-29-22(13-4-17-18(31-10-30-17)5-15(13)26-2)14(24)8-28-23(24)34-21-7-20-19(32-11-33-20)6-16(21)27-3/h4-7,14,22-23H,8-11H2,1-3H3/t14-,22-,23+,24-/m1/s1
AuxInfo	1/0/N:22,23,24,1,2,4,3,14,15,16,17,13,5,19,10,12,6,7,9,8,11,18,20,21,25,33,34,31,30,26,27,29,28,32,35/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;s2d6;d3;d4s8;d2s5;s3;s4d11;;;;;;s5;s14s18;;s15s19s20;s13;;;d13;s6s16;s7s16;s8s17;s9s17;s15s18;s14s20;s11s20;s10s23;s12s24;s13s21;s1;s2;s3;s4;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:.868,.5079,0;.868,-1.5037,0;-6.1492,-.0892,0;-6.9538,1.7545,0;;1.736,0,0;1.736,-1.0071,0;-7.1479,.0292,0;-7.5507,.9522,0;0,-1.0058,0;-5.5568,.7235,0;-5.9591,1.6453,0;-3.1831,2.2521,0;-1.821,2.1418,0;-2.2761,-.317,0;3.2858,-.5036,0;-8.7698,-.1292,0;-.8675,.4975,0;-1.6175,1.1627,0;-3.2259,1.3391,0;-2.4857,.6666,0;-3.0741,3.2461,0;-.8639,-2.507,0;-5.7678,3.3668,0;-4.0985,1.8495,0;2.6938,.311,0;2.6938,-1.3184,0;-7.9014,-.639,0;-8.5531,.8544,0;-1.2759,-.4216,0;-2.8152,2.2509,0;-3.8173,.5328,0;-.8653,-1.507,0;-5.3665,2.4508,0;-2.3767,1.6606,0;.868,1.0079,0;.8677,-2.0037,0;-5.9493,-.5474,0;-7.1535,2.2129,0;-1.8187,2.6418,0;-1.3235,2.1919,0;-2.2758,-.817,0;-2.7733,-.3696,0;3.6573,-.169,0;3.6574,-.8382,0;-8.9765,-.5844,0;-9.2442,.0288,0;-.5757,.9035,0;-1.669,.6654,0;-3.6578,1.591,0;-3.5711,3.3006,0;-2.577,3.1916,0;-3.0195,3.7431,0;-.3639,-2.5063,0;-1.3639,-2.5077,0;-.8632,-3.007,0;-6.2257,3.1662,0;-5.3098,3.5674,0;-5.9684,3.8248,0;
Duplicates	ChEBI8173
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8173.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8173.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8173.sdf