CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186344_s0 (100885)

Formula C₂₃H₂₆O₈

MW 430.45

InChIKey ZVILPMKYRJCFAE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.2

logP 3.1789

PSA 92.68

MR 110.308

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -263.12574

PM7_Total_Energy_ev -5536.74025

PM7_Electronic_Energy_ev -48327.07661

PM7_Dipole_Debye 4.43659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.465

PM7_LUMO_Energy_ev 0.079

PM7_COSMO_Area_square_ang 419.2

PM7_COSMO_Volue_cubic_ang 495.85

PM7_Electron_Affinity_ev -0.079

PM7_Ionization_Energy_ev 8.465

PM7_Energy_Gap_ev 8.544

PM7_Global_Hardness_ev 4.272

PM7_Global_Softness_ev 0.2340823970037453

PM7_Chemical_Potential_ev -4.193

PM7_Electronigativity_ev 4.193

PM7_Back_Donation_Energy_ev -1.068

PM7_Electrophilicity_ev 2.05773045411985

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

SMILES c1cc(c(cc1C2C3(COC(C3CO2)c4ccc(c(c4)OC)OC)OC(=O)C)OC)O

Canonical_SMILES COc1cc(ccc1OC)[C@@H]1OC[C@@]2([C@H]1CO[C@@H]2c1ccc(c(c1)OC)O)OC(=O)C

InChI 1/C23H26O8/c1-13(24)31-23-12-30-21(14-6-8-18(26-2)20(9-14)28-4)16(23)11-29-22(23)15-5-7-17(25)19(10-15)27-3/h5-10,16,21-22,25H,11-12H2,1-4H3

InChI_3D 1S/C23H26O8/c1-13(24)31-23-12-30-21(14-6-8-18(26-2)20(9-14)28-4)16(23)11-29-22(23)15-5-7-17(25)19(10-15)27-3/h5-10,16,21-22,25H,11-12H2,1-4H3/t16-,21-,22+,23-/m0/s1

AuxInfo 1/0/N:20,21,22,23,1,2,3,4,5,6,14,15,13,7,8,18,9,10,11,12,16,17,19,24,27,28,29,30,25,26,31/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2d5;s1d6;s3;s4;s6d9;s5d10;;;;s7;s8;s14s16;s15s17s18;s13;;;;d13;s14s17;s15s16;s9;s10s21;s11s22;s12s23;s13s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;/rC:-.7111,3.2253,0;-4.237,-.7781,0;-1.1135,4.1408,0;-5.1102,-1.2656,0;-3.3868,-2.2906,0;-2.2976,2.5226,0;-3.3753,-1.2855,0;-1.2981,2.4156,0;-2.113,4.2478,0;-5.1217,-2.2707,0;-2.7101,3.4392,0;-4.2601,-2.7883,0;.1818,.3169,0;-.5952,-.8105,0;-2.4879,.8237,0;-2.5043,-.7942,0;-.5871,.8166,0;-1.5501,-.4949,0;-1.54,.5051,0;.9884,-.2742,0;-6.8536,-2.2457,0;-4.1094,4.46,0;-3.4114,-4.2982,0;.2905,1.311,0;;-3.084,.0206,0;-2.5152,5.1633,0;-5.9949,-2.7581,0;-3.7044,3.5457,0;-4.2716,-3.7883,0;-.7334,-.086,0;-.214,3.172,0;-4.2313,-.2781,0;-.8182,4.5443,0;-5.5399,-1.01,0;-2.956,-2.5443,0;-2.5911,2.1178,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-2.3056,-1.253,0;-.1534,1.0654,0;-1.9516,-.1969,0;.6928,-.6775,0;1.2839,.129,0;1.3916,-.5698,0;-6.5974,-1.8163,0;-7.1098,-2.6751,0;-7.283,-1.9895,0;-4.5666,4.2575,0;-3.6522,4.6625,0;-4.3119,4.9172,0;-3.1564,-3.8681,0;-3.6663,-4.7283,0;-2.9813,-4.5531,0;-2.2194,5.5664,0;

Duplicates ChEBI186344_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186344_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186344_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186344_s0.sdf

Formula	C₂₃H₂₆O₈
MW	430.45
InChIKey	ZVILPMKYRJCFAE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.2
logP	3.1789
PSA	92.68
MR	110.308
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-263.12574
PM7_Total_Energy_ev	-5536.74025
PM7_Electronic_Energy_ev	-48327.07661
PM7_Dipole_Debye	4.43659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.465
PM7_LUMO_Energy_ev	0.079
PM7_COSMO_Area_square_ang	419.2
PM7_COSMO_Volue_cubic_ang	495.85
PM7_Electron_Affinity_ev	-0.079
PM7_Ionization_Energy_ev	8.465
PM7_Energy_Gap_ev	8.544
PM7_Global_Hardness_ev	4.272
PM7_Global_Softness_ev	0.2340823970037453
PM7_Chemical_Potential_ev	-4.193
PM7_Electronigativity_ev	4.193
PM7_Back_Donation_Energy_ev	-1.068
PM7_Electrophilicity_ev	2.05773045411985
OPENEYE_Name	[(3~{R},3~{a}~{R},6~{R},6~{a}~{S})-6-(3,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-phenyl)-3,4,6,6~{a}-tetrahydro-1~{H}-furo[3,4-c]furan-3~{a}-yl] acetate
SMILES	c1cc(c(cc1C2C3(COC(C3CO2)c4ccc(c(c4)OC)OC)OC(=O)C)OC)O
Canonical_SMILES	COc1cc(ccc1OC)[C@@H]1OC[C@@]2([C@H]1CO[C@@H]2c1ccc(c(c1)OC)O)OC(=O)C
InChI	1/C23H26O8/c1-13(24)31-23-12-30-21(14-6-8-18(26-2)20(9-14)28-4)16(23)11-29-22(23)15-5-7-17(25)19(10-15)27-3/h5-10,16,21-22,25H,11-12H2,1-4H3
InChI_3D	1S/C23H26O8/c1-13(24)31-23-12-30-21(14-6-8-18(26-2)20(9-14)28-4)16(23)11-29-22(23)15-5-7-17(25)19(10-15)27-3/h5-10,16,21-22,25H,11-12H2,1-4H3/t16-,21-,22+,23-/m0/s1
AuxInfo	1/0/N:20,21,22,23,1,2,3,4,5,6,14,15,13,7,8,18,9,10,11,12,16,17,19,24,27,28,29,30,25,26,31/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2d5;s1d6;s3;s4;s6d9;s5d10;;;;s7;s8;s14s16;s15s17s18;s13;;;;d13;s14s17;s15s16;s9;s10s21;s11s22;s12s23;s13s19;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;/rC:-.7111,3.2253,0;-4.237,-.7781,0;-1.1135,4.1408,0;-5.1102,-1.2656,0;-3.3868,-2.2906,0;-2.2976,2.5226,0;-3.3753,-1.2855,0;-1.2981,2.4156,0;-2.113,4.2478,0;-5.1217,-2.2707,0;-2.7101,3.4392,0;-4.2601,-2.7883,0;.1818,.3169,0;-.5952,-.8105,0;-2.4879,.8237,0;-2.5043,-.7942,0;-.5871,.8166,0;-1.5501,-.4949,0;-1.54,.5051,0;.9884,-.2742,0;-6.8536,-2.2457,0;-4.1094,4.46,0;-3.4114,-4.2982,0;.2905,1.311,0;;-3.084,.0206,0;-2.5152,5.1633,0;-5.9949,-2.7581,0;-3.7044,3.5457,0;-4.2716,-3.7883,0;-.7334,-.086,0;-.214,3.172,0;-4.2313,-.2781,0;-.8182,4.5443,0;-5.5399,-1.01,0;-2.956,-2.5443,0;-2.5911,2.1178,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-2.3056,-1.253,0;-.1534,1.0654,0;-1.9516,-.1969,0;.6928,-.6775,0;1.2839,.129,0;1.3916,-.5698,0;-6.5974,-1.8163,0;-7.1098,-2.6751,0;-7.283,-1.9895,0;-4.5666,4.2575,0;-3.6522,4.6625,0;-4.3119,4.9172,0;-3.1564,-3.8681,0;-3.6663,-4.7283,0;-2.9813,-4.5531,0;-2.2194,5.5664,0;
Duplicates	ChEBI186344_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186344_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186344_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186344_s0.sdf