CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5535 (2334)

Formula C₂₄H₃₂O₇

MW 432.51

InChIKey ZPINJJOPURFFNV-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 4.79

logP 4.823

PSA 64.61

MR 117.853

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.36853

PM7_Total_Energy_ev -5444.61495

PM7_Electronic_Energy_ev -48176.18303

PM7_Dipole_Debye 4.90607

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev 0.077

PM7_COSMO_Area_square_ang 463.9

PM7_COSMO_Volue_cubic_ang 531.23

PM7_Electron_Affinity_ev -0.077

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 8.9

PM7_Global_Hardness_ev 4.45

PM7_Global_Softness_ev 0.2247191011235955

PM7_Chemical_Potential_ev -4.373

PM7_Electronigativity_ev 4.373

PM7_Back_Donation_Energy_ev -1.1125

PM7_Electrophilicity_ev 2.148666179775281

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

SMILES c1c(cc(c(c1OC)OC)OC)C2C(C(C(O2)c3cc(c(c(c3)OC)OC)OC)C)C

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

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

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

AuxInfo 1/0/N:17,18,19,20,21,22,23,24,1,2,3,4,15,16,5,6,7,8,9,10,13,14,11,12,26,27,28,29,30,31,25/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)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s5;s6;s13;s14s15;s15;s16;;;;;;;s13s14;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:-1.3225,-.4492,0;-2.0273,1.1362,0;1.3126,2.6824,0;2.8142,1.8133,0;-1.2203,.5456,0;1.8142,1.8173,0;-2.2411,-.8575,0;-2.9458,.7279,0;1.8161,3.5524,0;3.3178,2.6833,0;-3.0574,-.271,0;2.8213,3.5573,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.6095,-3.1842,0;-4.6677,.9151,0;.3145,4.4156,0;4.8212,3.5433,0;-4.0763,-1.6716,0;2.8231,5.2893,0;.5008,1.5426,0;-2.4199,-2.5983,0;-3.7527,1.3186,0;1.3145,4.4175,0;4.3178,2.6793,0;-3.9712,-.6772,0;3.3222,4.4228,0;-.9178,-.7427,0;-1.974,1.6334,0;.8126,2.6822,0;3.0632,1.3797,0;-.5571,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;.9488,-.4972,0;.6787,-1.6887,0;-.3159,-1.7924,0;.2332,-2.2379,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;-1.3166,-2.779,0;-1.9025,-3.5894,0;-1.2043,-3.4771,0;-4.466,.4576,0;-4.8695,1.3726,0;-5.1252,.7134,0;.3155,3.9156,0;.3136,4.9156,0;-.1855,4.4147,0;4.3892,3.7951,0;5.2532,3.2916,0;5.073,3.9753,0;-3.5791,-1.7242,0;-4.5735,-1.6191,0;-4.1288,-2.1689,0;2.3898,5.0398,0;3.2564,5.5389,0;2.5736,5.7226,0;

Duplicates ChEBI5535;ChEBI69324

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5535.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5535.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5535.sdf

Formula	C₂₄H₃₂O₇
MW	432.51
InChIKey	ZPINJJOPURFFNV-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	4.79
logP	4.823
PSA	64.61
MR	117.853
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.36853
PM7_Total_Energy_ev	-5444.61495
PM7_Electronic_Energy_ev	-48176.18303
PM7_Dipole_Debye	4.90607
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	0.077
PM7_COSMO_Area_square_ang	463.9
PM7_COSMO_Volue_cubic_ang	531.23
PM7_Electron_Affinity_ev	-0.077
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	8.9
PM7_Global_Hardness_ev	4.45
PM7_Global_Softness_ev	0.2247191011235955
PM7_Chemical_Potential_ev	-4.373
PM7_Electronigativity_ev	4.373
PM7_Back_Donation_Energy_ev	-1.1125
PM7_Electrophilicity_ev	2.148666179775281
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S})-3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)tetrahydrofuran
SMILES	c1c(cc(c(c1OC)OC)OC)C2C(C(C(O2)c3cc(c(c(c3)OC)OC)OC)C)C
Canonical_SMILES	COc1cc(cc(c1OC)OC)[C@H]1O[C@@H]([C@H]([C@@H]1C)C)c1cc(OC)c(c(c1)OC)OC
InChI	1/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3
InChI_3D	1S/C24H32O7/c1-13-14(2)22(16-11-19(27-5)24(30-8)20(12-16)28-6)31-21(13)15-9-17(25-3)23(29-7)18(10-15)26-4/h9-14,21-22H,1-8H3/t13-,14-,21-,22-/m0/s1
AuxInfo	1/0/N:17,18,19,20,21,22,23,24,1,2,3,4,15,16,5,6,7,8,9,10,13,14,11,12,26,27,28,29,30,31,25/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)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;s5;s6;s13;s14s15;s15;s16;;;;;;;s13s14;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:-1.3225,-.4492,0;-2.0273,1.1362,0;1.3126,2.6824,0;2.8142,1.8133,0;-1.2203,.5456,0;1.8142,1.8173,0;-2.2411,-.8575,0;-2.9458,.7279,0;1.8161,3.5524,0;3.3178,2.6833,0;-3.0574,-.271,0;2.8213,3.5573,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.1814,-1.7406,0;2.7127,-.3666,0;-1.6095,-3.1842,0;-4.6677,.9151,0;.3145,4.4156,0;4.8212,3.5433,0;-4.0763,-1.6716,0;2.8231,5.2893,0;.5008,1.5426,0;-2.4199,-2.5983,0;-3.7527,1.3186,0;1.3145,4.4175,0;4.3178,2.6793,0;-3.9712,-.6772,0;3.3222,4.4228,0;-.9178,-.7427,0;-1.974,1.6334,0;.8126,2.6822,0;3.0632,1.3797,0;-.5571,1.3845,0;1.7697,.7476,0;-.4893,-.1031,0;.9488,-.4972,0;.6787,-1.6887,0;-.3159,-1.7924,0;.2332,-2.2379,0;2.8174,.1223,0;2.6079,-.8555,0;3.2016,-.4713,0;-1.3166,-2.779,0;-1.9025,-3.5894,0;-1.2043,-3.4771,0;-4.466,.4576,0;-4.8695,1.3726,0;-5.1252,.7134,0;.3155,3.9156,0;.3136,4.9156,0;-.1855,4.4147,0;4.3892,3.7951,0;5.2532,3.2916,0;5.073,3.9753,0;-3.5791,-1.7242,0;-4.5735,-1.6191,0;-4.1288,-2.1689,0;2.3898,5.0398,0;3.2564,5.5389,0;2.5736,5.7226,0;
Duplicates	ChEBI5535;ChEBI69324
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5535.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5535.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5535.sdf