CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10088 (4640)

Formula C₂₄H₃₀O₈

MW 446.5

InChIKey HRLFUIXSXUASEX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 8

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 3.8134

PSA 73.84

MR 116.824

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.31552

PM7_Total_Energy_ev -5712.22577

PM7_Electronic_Energy_ev -49707.06757

PM7_Dipole_Debye 2.35352

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.924

PM7_LUMO_Energy_ev 0.01

PM7_COSMO_Area_square_ang 459.87

PM7_COSMO_Volue_cubic_ang 528.6

PM7_Electron_Affinity_ev -0.01

PM7_Ionization_Energy_ev 8.924

PM7_Energy_Gap_ev 8.934

PM7_Global_Hardness_ev 4.467

PM7_Global_Softness_ev 0.2238638907544213

PM7_Chemical_Potential_ev -4.457

PM7_Electronigativity_ev 4.457

PM7_Back_Donation_Energy_ev -1.11675

PM7_Electrophilicity_ev 2.223511193194538

OPENEYE_Name (3~{S},3~{a}~{R},6~{S},6~{a}~{R})-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan

SMILES c1c(cc(c(c1OC)OC)OC)C2C3COC(C3CO2)c4cc(c(c(c4)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC

InChI 1/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3

InChI_3D 1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22+/m0/s1

AuxInfo 1/0/N:19,20,21,22,23,24,1,2,3,4,13,14,5,6,17,18,7,8,9,10,15,16,11,12,27,28,29,30,31,32,25,26/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26,27,28)(29,30)(31,32)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;;;s5;s6;s13s15;s14s16s17;;;;;;;s14s15;s13s16;s7s19;s8s20;s9s21;s10s22;s11s23;s12s24;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:1.1435,.8094,0;.2801,2.3143,0;-4.2348,-.7743,0;-3.3824,-2.2855,0;.2803,1.3142,0;-3.3753,-1.2855,0;2.0154,1.3096,0;1.152,2.8145,0;-5.1103,-1.2682,0;-4.258,-2.7793,0;2.0241,2.3147,0;-5.1264,-2.2732,0;-2.4879,.8237,0;-.5952,-.8105,0;-.5871,.8166,0;-2.5043,-.7942,0;-1.54,.5051,0;-1.5501,-.4949,0;2.8729,-.1953,0;2.0177,4.3147,0;-5.9568,.243,0;-5.1346,-4.2732,0;3.7561,2.31,0;-6.8583,-2.2558,0;;-3.084,.0206,0;2.8786,.8047,0;1.1518,3.8145,0;-5.9698,-.757,0;-4.265,-3.7793,0;2.8915,2.8123,0;-5.9973,-2.7645,0;1.1414,.3094,0;-.1526,2.5648,0;-4.2291,-.2743,0;-2.9516,-2.5392,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.7903,1.2735,0;-2.3056,-1.253,0;-1.1367,.2095,0;-1.9516,-.1969,0;2.3729,-.1925,0;3.3729,-.1982,0;2.8701,-.6953,0;2.2678,3.8817,0;2.4507,4.5648,0;1.7676,4.7476,0;-5.4569,.2365,0;-6.4568,.2495,0;-5.9503,.7429,0;-5.3815,-3.8384,0;-4.8877,-4.7079,0;-5.5693,-4.5201,0;4.0073,2.7423,0;3.5049,1.8776,0;4.1885,2.0588,0;-7.1126,-2.6863,0;-6.604,-1.8253,0;-7.2888,-2.0015,0;

Duplicates ChEBI10088;ChEBI182352_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10088.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10088.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10088.sdf

Formula	C₂₄H₃₀O₈
MW	446.5
InChIKey	HRLFUIXSXUASEX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	8
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	3.8134
PSA	73.84
MR	116.824
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.31552
PM7_Total_Energy_ev	-5712.22577
PM7_Electronic_Energy_ev	-49707.06757
PM7_Dipole_Debye	2.35352
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.924
PM7_LUMO_Energy_ev	0.01
PM7_COSMO_Area_square_ang	459.87
PM7_COSMO_Volue_cubic_ang	528.6
PM7_Electron_Affinity_ev	-0.01
PM7_Ionization_Energy_ev	8.924
PM7_Energy_Gap_ev	8.934
PM7_Global_Hardness_ev	4.467
PM7_Global_Softness_ev	0.2238638907544213
PM7_Chemical_Potential_ev	-4.457
PM7_Electronigativity_ev	4.457
PM7_Back_Donation_Energy_ev	-1.11675
PM7_Electrophilicity_ev	2.223511193194538
OPENEYE_Name	(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-3,6-bis(3,4,5-trimethoxyphenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan
SMILES	c1c(cc(c(c1OC)OC)OC)C2C3COC(C3CO2)c4cc(c(c(c4)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC
InChI	1/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3
InChI_3D	1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22+/m0/s1
AuxInfo	1/0/N:19,20,21,22,23,24,1,2,3,4,13,14,5,6,17,18,7,8,9,10,15,16,11,12,27,28,29,30,31,32,25,26/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26,27,28)(29,30)(31,32)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;;;s5;s6;s13s15;s14s16s17;;;;;;;s14s15;s13s16;s7s19;s8s20;s9s21;s10s22;s11s23;s12s24;s1;s2;s3;s4;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:1.1435,.8094,0;.2801,2.3143,0;-4.2348,-.7743,0;-3.3824,-2.2855,0;.2803,1.3142,0;-3.3753,-1.2855,0;2.0154,1.3096,0;1.152,2.8145,0;-5.1103,-1.2682,0;-4.258,-2.7793,0;2.0241,2.3147,0;-5.1264,-2.2732,0;-2.4879,.8237,0;-.5952,-.8105,0;-.5871,.8166,0;-2.5043,-.7942,0;-1.54,.5051,0;-1.5501,-.4949,0;2.8729,-.1953,0;2.0177,4.3147,0;-5.9568,.243,0;-5.1346,-4.2732,0;3.7561,2.31,0;-6.8583,-2.2558,0;;-3.084,.0206,0;2.8786,.8047,0;1.1518,3.8145,0;-5.9698,-.757,0;-4.265,-3.7793,0;2.8915,2.8123,0;-5.9973,-2.7645,0;1.1414,.3094,0;-.1526,2.5648,0;-4.2291,-.2743,0;-2.9516,-2.5392,0;-2.9183,1.0781,0;-2.2799,1.2784,0;-.1635,-1.0627,0;-.8009,-1.2662,0;-.7903,1.2735,0;-2.3056,-1.253,0;-1.1367,.2095,0;-1.9516,-.1969,0;2.3729,-.1925,0;3.3729,-.1982,0;2.8701,-.6953,0;2.2678,3.8817,0;2.4507,4.5648,0;1.7676,4.7476,0;-5.4569,.2365,0;-6.4568,.2495,0;-5.9503,.7429,0;-5.3815,-3.8384,0;-4.8877,-4.7079,0;-5.5693,-4.5201,0;4.0073,2.7423,0;3.5049,1.8776,0;4.1885,2.0588,0;-7.1126,-2.6863,0;-6.604,-1.8253,0;-7.2888,-2.0015,0;
Duplicates	ChEBI10088;ChEBI182352_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10088.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10088.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10088.sdf