CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9041 (4070)

Formula C₂₂H₂₈O₅

MW 372.46

InChIKey JLJAVUZBHSLLJL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 5

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.63

logP 4.8058

PSA 46.15

MR 104.869

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.84142

PM7_Total_Energy_ev -4555.02833

PM7_Electronic_Energy_ev -38008.60221

PM7_Dipole_Debye 2.0115

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.337

PM7_LUMO_Energy_ev 0.249

PM7_COSMO_Area_square_ang 393.77

PM7_COSMO_Volue_cubic_ang 463.83

PM7_Electron_Affinity_ev -0.249

PM7_Ionization_Energy_ev 8.337

PM7_Energy_Gap_ev 8.586

PM7_Global_Hardness_ev 4.293

PM7_Global_Softness_ev 0.23293733985557885

PM7_Chemical_Potential_ev -4.044

PM7_Electronigativity_ev 4.044

PM7_Back_Donation_Energy_ev -1.07325

PM7_Electrophilicity_ev 1.904721174004193

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

SMILES c1cc(c(cc1C2C(C(C(O2)c3ccc(c(c3)OC)OC)C)C)OC)OC

Canonical_SMILES COc1cc(ccc1OC)[C@@H]1O[C@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)OC)OC

InChI 1/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3

InChI_3D 1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21+,22+/m0/s1

AuxInfo 1/0/N:17,18,19,20,21,22,1,2,3,4,5,6,15,16,7,8,9,10,11,12,13,14,24,25,26,27,23/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;s13;s14s15;s15;s16;;;;;s13s14;s9s19;s10s20;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-2.7152,.8281,0;1.3164,2.6846,0;-3.6308,.4259,0;1.8136,3.5523,0;-2.0128,-.7585,0;2.8194,1.8177,0;-1.9056,.241,0;1.8142,1.8173,0;-3.7379,-.5736,0;2.8188,3.5527,0;-2.9294,-1.1709,0;3.3268,2.6854,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.1814,-1.7406,0;2.7127,-.3666,0;-5.4595,-.3839,0;2.813,5.2847,0;-3.9504,-2.57,0;4.8271,1.8199,0;.5008,1.5426,0;-4.6534,-.9758,0;3.3159,4.4204,0;-3.036,-2.1652,0;4.3268,2.6858,0;-2.6619,1.3252,0;.8164,2.6844,0;-4.0342,.7212,0;1.5628,3.9848,0;-1.608,-1.052,0;3.0683,1.384,0;-.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;-5.1636,.0191,0;-5.7554,-.787,0;-5.8625,-.088,0;2.3808,5.0333,0;3.2451,5.5362,0;2.5615,5.7169,0;-4.1528,-2.1128,0;-3.7479,-3.0272,0;-4.4076,-2.7725,0;4.3942,1.5698,0;5.26,2.0701,0;5.0773,1.387,0;

Duplicates ChEBI9041;ChEBI69668;ChEBI69669;ChEBI132648

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9041.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9041.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9041.sdf

Formula	C₂₂H₂₈O₅
MW	372.46
InChIKey	JLJAVUZBHSLLJL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	5
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.63
logP	4.8058
PSA	46.15
MR	104.869
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.84142
PM7_Total_Energy_ev	-4555.02833
PM7_Electronic_Energy_ev	-38008.60221
PM7_Dipole_Debye	2.0115
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.337
PM7_LUMO_Energy_ev	0.249
PM7_COSMO_Area_square_ang	393.77
PM7_COSMO_Volue_cubic_ang	463.83
PM7_Electron_Affinity_ev	-0.249
PM7_Ionization_Energy_ev	8.337
PM7_Energy_Gap_ev	8.586
PM7_Global_Hardness_ev	4.293
PM7_Global_Softness_ev	0.23293733985557885
PM7_Chemical_Potential_ev	-4.044
PM7_Electronigativity_ev	4.044
PM7_Back_Donation_Energy_ev	-1.07325
PM7_Electrophilicity_ev	1.904721174004193
OPENEYE_Name	(2~{R},3~{S},4~{S},5~{R})-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethyl-tetrahydrofuran
SMILES	c1cc(c(cc1C2C(C(C(O2)c3ccc(c(c3)OC)OC)C)C)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)[C@@H]1O[C@H]([C@H]([C@@H]1C)C)c1ccc(c(c1)OC)OC
InChI	1/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3
InChI_3D	1S/C22H28O5/c1-13-14(2)22(16-8-10-18(24-4)20(12-16)26-6)27-21(13)15-7-9-17(23-3)19(11-15)25-5/h7-14,21-22H,1-6H3/t13-,14-,21+,22+/m0/s1
AuxInfo	1/0/N:17,18,19,20,21,22,1,2,3,4,5,6,15,16,7,8,9,10,11,12,13,14,24,25,26,27,23/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)/rA:55cCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;s8;s13;s14s15;s15;s16;;;;;s13s14;s9s19;s10s20;s11s21;s12s22;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-2.7152,.8281,0;1.3164,2.6846,0;-3.6308,.4259,0;1.8136,3.5523,0;-2.0128,-.7585,0;2.8194,1.8177,0;-1.9056,.241,0;1.8142,1.8173,0;-3.7379,-.5736,0;2.8188,3.5527,0;-2.9294,-1.1709,0;3.3268,2.6854,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;.1814,-1.7406,0;2.7127,-.3666,0;-5.4595,-.3839,0;2.813,5.2847,0;-3.9504,-2.57,0;4.8271,1.8199,0;.5008,1.5426,0;-4.6534,-.9758,0;3.3159,4.4204,0;-3.036,-2.1652,0;4.3268,2.6858,0;-2.6619,1.3252,0;.8164,2.6844,0;-4.0342,.7212,0;1.5628,3.9848,0;-1.608,-1.052,0;3.0683,1.384,0;-.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;-5.1636,.0191,0;-5.7554,-.787,0;-5.8625,-.088,0;2.3808,5.0333,0;3.2451,5.5362,0;2.5615,5.7169,0;-4.1528,-2.1128,0;-3.7479,-3.0272,0;-4.4076,-2.7725,0;4.3942,1.5698,0;5.26,2.0701,0;5.0773,1.387,0;
Duplicates	ChEBI9041;ChEBI69668;ChEBI69669;ChEBI132648
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9041.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9041.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9041.sdf