CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9128 (4110)

Formula C₂₃H₂₆O₈

MW 430.45

InChIKey DHWUVPPRBIJJKS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

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 2.97

logP 3.5249

PSA 73.84

MR 109.903

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -226.46914

PM7_Total_Energy_ev -5535.23008

PM7_Electronic_Energy_ev -46417.15729

PM7_Dipole_Debye 3.20355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.728

PM7_LUMO_Energy_ev -0.066

PM7_COSMO_Area_square_ang 429.36

PM7_COSMO_Volue_cubic_ang 490.4

PM7_Electron_Affinity_ev 0.066

PM7_Ionization_Energy_ev 8.728

PM7_Energy_Gap_ev 8.662

PM7_Global_Hardness_ev 4.331

PM7_Global_Softness_ev 0.23089355806972986

PM7_Chemical_Potential_ev -4.397

PM7_Electronigativity_ev 4.397

PM7_Back_Donation_Energy_ev -1.08275

PM7_Electrophilicity_ev 2.232002886169476

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

SMILES c1c(cc(c2c1OCO2)OC)C3C4COC(C4CO3)c5cc(c(c(c5)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c2c(c1)OCO2

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

InChI_3D 1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3/t14-,15-,20+,21+/m0/s1

AuxInfo 1/0/N:21,22,20,23,3,4,2,1,14,13,15,6,5,19,18,10,11,9,7,17,16,12,8,29,30,28,31,27,26,24,25/E:(1,2)(5,6)(16,17)(24,25)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d7;d2s8;s3;d4;d10s11;;;;s5;s6;s13s16;s14s17s18;;;;;s7s15;s8s15;s14s16;s13s17;s9s20;s10s21;s11s22;s12s23;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:.868,-1.5037,0;;-3.6478,-4.6206,0;-4.5064,-3.113,0;0,-1.0058,0;-3.6448,-3.6206,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;-4.5213,-5.1181,0;-5.3799,-3.6104,0;-5.3918,-4.6155,0;-2.7661,-1.5078,0;-.8667,-3.1341,0;3.2858,-.5036,0;-.8653,-1.507,0;-2.7759,-3.1257,0;-1.8169,-1.8224,0;-1.8229,-2.8225,0;1.734,2.0079,0;-3.6597,-6.6206,0;-7.1119,-3.5951,0;-6.2666,-6.1104,0;2.6938,-1.3184,0;2.6938,.311,0;-.2749,-2.3212,0;-3.3589,-2.3133,0;.868,1.5079,0;-4.5243,-6.1181,0;-6.2415,-3.1028,0;-6.2607,-5.1104,0;.8677,-2.0037,0;-.4337,.2487,0;-3.2159,-4.8725,0;-4.5028,-2.613,0;-3.1976,-1.2552,0;-2.56,-1.0522,0;-.4339,-3.3845,0;-1.0705,-3.5907,0;3.6573,-.169,0;3.6574,-.8382,0;-1.0704,-1.051,0;-2.5752,-3.5837,0;-1.4124,-2.1163,0;-2.2256,-2.5262,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;-3.4084,-6.1884,0;-3.911,-7.0529,0;-3.2274,-6.8719,0;-7.3581,-3.1599,0;-6.8657,-4.0303,0;-7.5471,-3.8412,0;-5.7667,-6.1133,0;-6.7666,-6.1074,0;-6.2696,-6.6104,0;

Duplicates ChEBI9128

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9128.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9128.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9128.sdf

Formula	C₂₃H₂₆O₈
MW	430.45
InChIKey	DHWUVPPRBIJJKS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
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	2.97
logP	3.5249
PSA	73.84
MR	109.903
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-226.46914
PM7_Total_Energy_ev	-5535.23008
PM7_Electronic_Energy_ev	-46417.15729
PM7_Dipole_Debye	3.20355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.728
PM7_LUMO_Energy_ev	-0.066
PM7_COSMO_Area_square_ang	429.36
PM7_COSMO_Volue_cubic_ang	490.4
PM7_Electron_Affinity_ev	0.066
PM7_Ionization_Energy_ev	8.728
PM7_Energy_Gap_ev	8.662
PM7_Global_Hardness_ev	4.331
PM7_Global_Softness_ev	0.23089355806972986
PM7_Chemical_Potential_ev	-4.397
PM7_Electronigativity_ev	4.397
PM7_Back_Donation_Energy_ev	-1.08275
PM7_Electrophilicity_ev	2.232002886169476
OPENEYE_Name	6-[(3~{S},3~{a}~{R},6~{S},6~{a}~{R})-6-(3,4,5-trimethoxyphenyl)-1,3,3~{a},4,6,6~{a}-hexahydrofuro[3,4-c]furan-3-yl]-4-methoxy-1,3-benzodioxole
SMILES	c1c(cc(c2c1OCO2)OC)C3C4COC(C4CO3)c5cc(c(c(c5)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c2c(c1)OCO2
InChI	1/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3
InChI_3D	1S/C23H26O8/c1-24-16-5-12(6-17(25-2)22(16)27-4)20-14-9-29-21(15(14)10-28-20)13-7-18(26-3)23-19(8-13)30-11-31-23/h5-8,14-15,20-21H,9-11H2,1-4H3/t14-,15-,20+,21+/m0/s1
AuxInfo	1/0/N:21,22,20,23,3,4,2,1,14,13,15,6,5,19,18,10,11,9,7,17,16,12,8,29,30,28,31,27,26,24,25/E:(1,2)(5,6)(16,17)(24,25)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d7;d2s8;s3;d4;d10s11;;;;s5;s6;s13s16;s14s17s18;;;;;s7s15;s8s15;s14s16;s13s17;s9s20;s10s21;s11s22;s12s23;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:.868,-1.5037,0;;-3.6478,-4.6206,0;-4.5064,-3.113,0;0,-1.0058,0;-3.6448,-3.6206,0;1.736,-1.0071,0;1.736,0,0;.868,.5079,0;-4.5213,-5.1181,0;-5.3799,-3.6104,0;-5.3918,-4.6155,0;-2.7661,-1.5078,0;-.8667,-3.1341,0;3.2858,-.5036,0;-.8653,-1.507,0;-2.7759,-3.1257,0;-1.8169,-1.8224,0;-1.8229,-2.8225,0;1.734,2.0079,0;-3.6597,-6.6206,0;-7.1119,-3.5951,0;-6.2666,-6.1104,0;2.6938,-1.3184,0;2.6938,.311,0;-.2749,-2.3212,0;-3.3589,-2.3133,0;.868,1.5079,0;-4.5243,-6.1181,0;-6.2415,-3.1028,0;-6.2607,-5.1104,0;.8677,-2.0037,0;-.4337,.2487,0;-3.2159,-4.8725,0;-4.5028,-2.613,0;-3.1976,-1.2552,0;-2.56,-1.0522,0;-.4339,-3.3845,0;-1.0705,-3.5907,0;3.6573,-.169,0;3.6574,-.8382,0;-1.0704,-1.051,0;-2.5752,-3.5837,0;-1.4124,-2.1163,0;-2.2256,-2.5262,0;1.984,1.5749,0;1.484,2.4409,0;2.167,2.2579,0;-3.4084,-6.1884,0;-3.911,-7.0529,0;-3.2274,-6.8719,0;-7.3581,-3.1599,0;-6.8657,-4.0303,0;-7.5471,-3.8412,0;-5.7667,-6.1133,0;-6.7666,-6.1074,0;-6.2696,-6.6104,0;
Duplicates	ChEBI9128
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9128.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9128.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9128.sdf