CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191572_s0 (105361)

Formula C₂₄H₃₀O₈

MW 446.5

InChIKey VUNCHONBJWJYID-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.49

logP 3.3126

PSA 81.68

MR 118.053

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -255.89005

PM7_Total_Energy_ev -5712.86001

PM7_Electronic_Energy_ev -49024.93873

PM7_Dipole_Debye 3.28604

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -0.154

PM7_COSMO_Area_square_ang 461.41

PM7_COSMO_Volue_cubic_ang 533.22

PM7_Electron_Affinity_ev 0.154

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 8.7

PM7_Global_Hardness_ev 4.35

PM7_Global_Softness_ev 0.22988505747126436

PM7_Chemical_Potential_ev -4.504

PM7_Electronigativity_ev 4.504

PM7_Back_Donation_Energy_ev -1.0875

PM7_Electrophilicity_ev 2.3317259770114944

OPENEYE_Name (3~{R},4~{S})-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-2-one

SMILES c1c(cc(c(c1OC)OC)OC)CC2C(=O)OCC2Cc3cc(c(c(c3)OC)OC)OC

Canonical_SMILES COc1c(OC)cc(cc1OC)C[C@H]1C(=O)OC[C@H]1Cc1cc(OC)c(c(c1)OC)OC

InChI 1/C24H30O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17H,7-8,13H2,1-6H3

InChI_3D 1S/C24H30O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17H,7-8,13H2,1-6H3/t16-,17-/m1/s1

AuxInfo 1/0/N:19,20,17,18,22,21,24,23,3,4,1,2,14,6,5,16,15,9,10,7,8,12,11,13,25,29,30,27,28,32,31,26/E:(1,2)(3,4)(9,10)(11,12)(18,19)(20,21)(26,27)(28,29)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;;;s13;s14s15;;;;;;;s5s15;s6s16;d13;s13s14;s7s17;s8s18;s9s19;s10s20;s11s21;s12s22;s1;s2;s3;s4;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:-2.9988,-1.5185,0;-3.3566,.1792,0;4.3587,.1679,0;3.9952,-1.5286,0;-2.6909,-.5671,0;3.6905,-.5761,0;-3.9824,-1.7258,0;-4.3402,-.028,0;5.3416,-.0426,0;4.9781,-1.7391,0;-4.6581,-.9816,0;5.6563,-.9972,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;-3.6203,-3.4195,0;-5.9849,.5149,0;5.6994,1.6521,0;6.26,-2.904,0;-5.9473,-2.1383,0;8.0378,-.6218,0;-1.7124,-.3609,0;2.7127,-.3666,0;-1.2577,1.2604,0;.5008,1.5426,0;-4.2903,-2.6772,0;-5.0058,.7182,0;6.0097,.7014,0;5.2828,-2.6916,0;-5.6366,-1.1878,0;7.3674,-1.3638,0;-2.6644,-1.8902,0;-3.2006,.6543,0;4.2042,.6435,0;3.6595,-1.8991,0;1.5638,1.3845,0;1.7697,.7476,0;.0518,-.4973,0;.9488,-.4972,0;-3.2491,-3.0845,0;-3.9915,-3.7545,0;-3.2853,-3.7907,0;-5.8833,.0254,0;-6.0866,1.0045,0;-6.4745,.4133,0;5.2241,1.4969,0;6.1747,1.8072,0;5.5443,2.1274,0;6.3662,-2.4154,0;6.1538,-3.3925,0;6.7486,-3.0101,0;-5.472,-2.2936,0;-6.4225,-1.983,0;-6.1026,-2.6136,0;7.6667,-.2866,0;8.4088,-.9569,0;8.3729,-.2507,0;-1.8155,.1284,0;-1.6093,-.8501,0;2.6079,-.8555,0;2.8174,.1223,0;

Duplicates ChEBI191572_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191572_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191572_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191572_s0.sdf

Formula	C₂₄H₃₀O₈
MW	446.5
InChIKey	VUNCHONBJWJYID-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.49
logP	3.3126
PSA	81.68
MR	118.053
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-255.89005
PM7_Total_Energy_ev	-5712.86001
PM7_Electronic_Energy_ev	-49024.93873
PM7_Dipole_Debye	3.28604
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-0.154
PM7_COSMO_Area_square_ang	461.41
PM7_COSMO_Volue_cubic_ang	533.22
PM7_Electron_Affinity_ev	0.154
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	8.7
PM7_Global_Hardness_ev	4.35
PM7_Global_Softness_ev	0.22988505747126436
PM7_Chemical_Potential_ev	-4.504
PM7_Electronigativity_ev	4.504
PM7_Back_Donation_Energy_ev	-1.0875
PM7_Electrophilicity_ev	2.3317259770114944
OPENEYE_Name	(3~{R},4~{S})-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-2-one
SMILES	c1c(cc(c(c1OC)OC)OC)CC2C(=O)OCC2Cc3cc(c(c(c3)OC)OC)OC
Canonical_SMILES	COc1c(OC)cc(cc1OC)C[C@H]1C(=O)OC[C@H]1Cc1cc(OC)c(c(c1)OC)OC
InChI	1/C24H30O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17H,7-8,13H2,1-6H3
InChI_3D	1S/C24H30O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17H,7-8,13H2,1-6H3/t16-,17-/m1/s1
AuxInfo	1/0/N:19,20,17,18,22,21,24,23,3,4,1,2,14,6,5,16,15,9,10,7,8,12,11,13,25,29,30,27,28,32,31,26/E:(1,2)(3,4)(9,10)(11,12)(18,19)(20,21)(26,27)(28,29)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;;;s13;s14s15;;;;;;;s5s15;s6s16;d13;s13s14;s7s17;s8s18;s9s19;s10s20;s11s21;s12s22;s1;s2;s3;s4;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;/rC:-2.9988,-1.5185,0;-3.3566,.1792,0;4.3587,.1679,0;3.9952,-1.5286,0;-2.6909,-.5671,0;3.6905,-.5761,0;-3.9824,-1.7258,0;-4.3402,-.028,0;5.3416,-.0426,0;4.9781,-1.7391,0;-4.6581,-.9816,0;5.6563,-.9972,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;-3.6203,-3.4195,0;-5.9849,.5149,0;5.6994,1.6521,0;6.26,-2.904,0;-5.9473,-2.1383,0;8.0378,-.6218,0;-1.7124,-.3609,0;2.7127,-.3666,0;-1.2577,1.2604,0;.5008,1.5426,0;-4.2903,-2.6772,0;-5.0058,.7182,0;6.0097,.7014,0;5.2828,-2.6916,0;-5.6366,-1.1878,0;7.3674,-1.3638,0;-2.6644,-1.8902,0;-3.2006,.6543,0;4.2042,.6435,0;3.6595,-1.8991,0;1.5638,1.3845,0;1.7697,.7476,0;.0518,-.4973,0;.9488,-.4972,0;-3.2491,-3.0845,0;-3.9915,-3.7545,0;-3.2853,-3.7907,0;-5.8833,.0254,0;-6.0866,1.0045,0;-6.4745,.4133,0;5.2241,1.4969,0;6.1747,1.8072,0;5.5443,2.1274,0;6.3662,-2.4154,0;6.1538,-3.3925,0;6.7486,-3.0101,0;-5.472,-2.2936,0;-6.4225,-1.983,0;-6.1026,-2.6136,0;7.6667,-.2866,0;8.4088,-.9569,0;8.3729,-.2507,0;-1.8155,.1284,0;-1.6093,-.8501,0;2.6079,-.8555,0;2.8174,.1223,0;
Duplicates	ChEBI191572_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191572_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191572_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191572_s0.sdf