CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6644 (2967)

Formula C₂₄H₃₂O₇

MW 432.51

InChIKey XCWBENSTFQIQNV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.11

logP 4.6179

PSA 64.61

MR 117.853

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.88072

PM7_Total_Energy_ev -5444.75376

PM7_Electronic_Energy_ev -48972.5155

PM7_Dipole_Debye 2.56671

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.976

PM7_LUMO_Energy_ev 0.156

PM7_COSMO_Area_square_ang 447.18

PM7_COSMO_Volue_cubic_ang 532.21

PM7_Electron_Affinity_ev -0.156

PM7_Ionization_Energy_ev 7.976

PM7_Energy_Gap_ev 8.132

PM7_Global_Hardness_ev 4.066

PM7_Global_Softness_ev 0.24594195769798327

PM7_Chemical_Potential_ev -3.91

PM7_Electronigativity_ev 3.91

PM7_Back_Donation_Energy_ev -1.0165

PM7_Electrophilicity_ev 1.879992621741269

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S})-2,4-dimethyl-3,5-bis(2,4,5-trimethoxyphenyl)tetrahydrofuran

SMILES c1c(c(cc(c1OC)OC)OC)C2C(C(OC2C)c3cc(c(cc3OC)OC)OC)C

Canonical_SMILES COc1cc(OC)c(cc1[C@H]1O[C@H]([C@H]([C@@H]1C)c1cc(OC)c(cc1OC)OC)C)OC

InChI 1/C24H32O7/c1-13-23(15-9-19(27-5)21(29-7)11-17(15)25-3)14(2)31-24(13)16-10-20(28-6)22(30-8)12-18(16)26-4/h9-14,23-24H,1-8H3

InChI_3D 1S/C24H32O7/c1-13-23(15-9-19(27-5)21(29-7)11-17(15)25-3)14(2)31-24(13)16-10-20(28-6)22(30-8)12-18(16)26-4/h9-14,23-24H,1-8H3/t13-,14-,23-,24-/m0/s1

AuxInfo 1/0/N:17,18,21,22,19,20,23,24,1,2,3,4,15,16,5,6,9,10,7,8,11,12,13,14,28,29,26,27,30,31,25/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s1;s2;d3s5;d4s6;s3d7;s4d8;s5;s6;s13s14;s13;s15;s16;;;;;;;s14s16;s7s19;s8s20;s9s21;s10s22;s11s23;s12s24;s1;s2;s3;s4;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:1.0181,-1.3995,0;1.6883,3.3315,0;-.6034,-2.5791,0;3.6935,3.3324,0;.1037,-.9946,0;2.1899,2.4664,0;1.1223,-2.3993,0;2.1918,4.2015,0;-.7076,-1.5794,0;3.1899,2.4624,0;.3121,-2.9942,0;3.197,4.2064,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;2.7127,-.3666,0;-1.1837,2.4661,0;2.1432,-3.7984,0;.6902,5.0647,0;-2.4306,-1.7564,0;4.6878,1.5927,0;-.3938,-4.5759,0;3.1988,5.9384,0;.5008,1.5426,0;2.0366,-2.8041,0;1.6902,5.0666,0;-1.6202,-1.1705,0;3.6878,1.5952,0;.4157,-3.9888,0;3.6979,5.0719,0;1.4224,-1.1054,0;1.1883,3.3314,0;-1.009,-2.8715,0;4.1935,3.3304,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.7634,.7487,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;-.751,2.7167,0;-1.6163,2.2155,0;-1.4343,2.8988,0;1.6461,-3.8517,0;2.6404,-3.7451,0;2.1965,-4.2956,0;.6911,4.5647,0;.6893,5.5647,0;.1902,5.0638,0;-2.1376,-2.1616,0;-2.7235,-1.3512,0;-2.8358,-2.0494,0;4.6865,1.0927,0;4.689,2.0926,0;5.1878,1.5914,0;-.6874,-4.1711,0;-.1003,-4.9806,0;-.7986,-4.8694,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;

Duplicates ChEBI6644

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6644.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6644.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6644.sdf

Formula	C₂₄H₃₂O₇
MW	432.51
InChIKey	XCWBENSTFQIQNV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.11
logP	4.6179
PSA	64.61
MR	117.853
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.88072
PM7_Total_Energy_ev	-5444.75376
PM7_Electronic_Energy_ev	-48972.5155
PM7_Dipole_Debye	2.56671
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.976
PM7_LUMO_Energy_ev	0.156
PM7_COSMO_Area_square_ang	447.18
PM7_COSMO_Volue_cubic_ang	532.21
PM7_Electron_Affinity_ev	-0.156
PM7_Ionization_Energy_ev	7.976
PM7_Energy_Gap_ev	8.132
PM7_Global_Hardness_ev	4.066
PM7_Global_Softness_ev	0.24594195769798327
PM7_Chemical_Potential_ev	-3.91
PM7_Electronigativity_ev	3.91
PM7_Back_Donation_Energy_ev	-1.0165
PM7_Electrophilicity_ev	1.879992621741269
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S})-2,4-dimethyl-3,5-bis(2,4,5-trimethoxyphenyl)tetrahydrofuran
SMILES	c1c(c(cc(c1OC)OC)OC)C2C(C(OC2C)c3cc(c(cc3OC)OC)OC)C
Canonical_SMILES	COc1cc(OC)c(cc1[C@H]1O[C@H]([C@H]([C@@H]1C)c1cc(OC)c(cc1OC)OC)C)OC
InChI	1/C24H32O7/c1-13-23(15-9-19(27-5)21(29-7)11-17(15)25-3)14(2)31-24(13)16-10-20(28-6)22(30-8)12-18(16)26-4/h9-14,23-24H,1-8H3
InChI_3D	1S/C24H32O7/c1-13-23(15-9-19(27-5)21(29-7)11-17(15)25-3)14(2)31-24(13)16-10-20(28-6)22(30-8)12-18(16)26-4/h9-14,23-24H,1-8H3/t13-,14-,23-,24-/m0/s1
AuxInfo	1/0/N:17,18,21,22,19,20,23,24,1,2,3,4,15,16,5,6,9,10,7,8,11,12,13,14,28,29,26,27,30,31,25/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;s1;s2;d3s5;d4s6;s3d7;s4d8;s5;s6;s13s14;s13;s15;s16;;;;;;;s14s16;s7s19;s8s20;s9s21;s10s22;s11s23;s12s24;s1;s2;s3;s4;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:1.0181,-1.3995,0;1.6883,3.3315,0;-.6034,-2.5791,0;3.6935,3.3324,0;.1037,-.9946,0;2.1899,2.4664,0;1.1223,-2.3993,0;2.1918,4.2015,0;-.7076,-1.5794,0;3.1899,2.4624,0;.3121,-2.9942,0;3.197,4.2064,0;;1.3133,.9518,0;1.0015,0,0;-.3065,.9518,0;2.7127,-.3666,0;-1.1837,2.4661,0;2.1432,-3.7984,0;.6902,5.0647,0;-2.4306,-1.7564,0;4.6878,1.5927,0;-.3938,-4.5759,0;3.1988,5.9384,0;.5008,1.5426,0;2.0366,-2.8041,0;1.6902,5.0666,0;-1.6202,-1.1705,0;3.6878,1.5952,0;.4157,-3.9888,0;3.6979,5.0719,0;1.4224,-1.1054,0;1.1883,3.3314,0;-1.009,-2.8715,0;4.1935,3.3304,0;-.4893,-.1031,0;1.7697,.7476,0;.9488,-.4972,0;-.7634,.7487,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;-.751,2.7167,0;-1.6163,2.2155,0;-1.4343,2.8988,0;1.6461,-3.8517,0;2.6404,-3.7451,0;2.1965,-4.2956,0;.6911,4.5647,0;.6893,5.5647,0;.1902,5.0638,0;-2.1376,-2.1616,0;-2.7235,-1.3512,0;-2.8358,-2.0494,0;4.6865,1.0927,0;4.689,2.0926,0;5.1878,1.5914,0;-.6874,-4.1711,0;-.1003,-4.9806,0;-.7986,-4.8694,0;2.7655,5.6889,0;3.6321,6.188,0;2.9493,6.3717,0;
Duplicates	ChEBI6644
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6644.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6644.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6644.sdf