CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178223 (94359)

Formula C₂₂H₂₈O₄

MW 356.46

InChIKey LUGSEMDQUBBXEJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 4.4736

PSA 47.92

MR 103.458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -148.1329

PM7_Total_Energy_ev -4261.35513

PM7_Electronic_Energy_ev -36228.63383

PM7_Dipole_Debye 2.12985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.389

PM7_LUMO_Energy_ev 0.088

PM7_COSMO_Area_square_ang 383.27

PM7_COSMO_Volue_cubic_ang 456.25

PM7_Electron_Affinity_ev -0.088

PM7_Ionization_Energy_ev 8.389

PM7_Energy_Gap_ev 8.477

PM7_Global_Hardness_ev 4.2385

PM7_Global_Softness_ev 0.23593252329833667

PM7_Chemical_Potential_ev -4.1505

PM7_Electronigativity_ev 4.1505

PM7_Back_Donation_Energy_ev -1.059625

PM7_Electrophilicity_ev 2.032163530730211

OPENEYE_Name 4-[(2~{S})-5,7-dimethoxy-2-phenyl-chroman-8-yl]-2-methyl-butan-2-ol

SMILES c1ccc(cc1)C2CCc3c(c(c(cc3OC)OC)CCC(C)(C)O)O2

Canonical_SMILES COc1cc(OC)c2c(c1CCC(O)(C)C)O[C@@H](CC2)c1ccccc1

InChI 1/C22H28O4/c1-22(2,23)13-12-17-20(25-4)14-19(24-3)16-10-11-18(26-21(16)17)15-8-6-5-7-9-15/h5-9,14,18,23H,10-13H2,1-4H3

InChI_3D 1S/C22H28O4/c1-22(2,23)13-12-17-20(25-4)14-19(24-3)16-10-11-18(26-21(16)17)15-8-6-5-7-9-15/h5-9,14,18,23H,10-13H2,1-4H3/t18-/m0/s1

AuxInfo 1/0/N:16,17,18,19,1,2,3,4,5,13,14,20,21,6,7,8,9,15,11,12,10,22,24,25,26,23/E:(1,2)(6,7)(8,9)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;s8;s13;s7s14;;;;;s9;s20;s16s17s21;s10s15;s22;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.1331,4.5134,0;.8666,5.5138,0;1.7329,-2.7483,0;-2.3827,1.3736,0;.8676,2.5138,0;.8673,3.5138,0;.8669,4.5138,0;2.6052,1.5109,0;1.8669,4.5142,0;.8671,-2.2478,0;-1.5182,1.8762,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.1329,4.0134,0;-.1332,5.0134,0;-.6331,4.5133,0;.3666,5.5136,0;1.3666,5.514,0;.8664,6.0138,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;.3676,2.5136,0;1.3676,2.514,0;.3673,3.5136,0;1.3673,3.514,0;2.1168,4.9473,0;

Duplicates ChEBI178223

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178223.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178223.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178223.sdf

Formula	C₂₂H₂₈O₄
MW	356.46
InChIKey	LUGSEMDQUBBXEJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	4.4736
PSA	47.92
MR	103.458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-148.1329
PM7_Total_Energy_ev	-4261.35513
PM7_Electronic_Energy_ev	-36228.63383
PM7_Dipole_Debye	2.12985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.389
PM7_LUMO_Energy_ev	0.088
PM7_COSMO_Area_square_ang	383.27
PM7_COSMO_Volue_cubic_ang	456.25
PM7_Electron_Affinity_ev	-0.088
PM7_Ionization_Energy_ev	8.389
PM7_Energy_Gap_ev	8.477
PM7_Global_Hardness_ev	4.2385
PM7_Global_Softness_ev	0.23593252329833667
PM7_Chemical_Potential_ev	-4.1505
PM7_Electronigativity_ev	4.1505
PM7_Back_Donation_Energy_ev	-1.059625
PM7_Electrophilicity_ev	2.032163530730211
OPENEYE_Name	4-[(2~{S})-5,7-dimethoxy-2-phenyl-chroman-8-yl]-2-methyl-butan-2-ol
SMILES	c1ccc(cc1)C2CCc3c(c(c(cc3OC)OC)CCC(C)(C)O)O2
Canonical_SMILES	COc1cc(OC)c2c(c1CCC(O)(C)C)O[C@@H](CC2)c1ccccc1
InChI	1/C22H28O4/c1-22(2,23)13-12-17-20(25-4)14-19(24-3)16-10-11-18(26-21(16)17)15-8-6-5-7-9-15/h5-9,14,18,23H,10-13H2,1-4H3
InChI_3D	1S/C22H28O4/c1-22(2,23)13-12-17-20(25-4)14-19(24-3)16-10-11-18(26-21(16)17)15-8-6-5-7-9-15/h5-9,14,18,23H,10-13H2,1-4H3/t18-/m0/s1
AuxInfo	1/0/N:16,17,18,19,1,2,3,4,5,13,14,20,21,6,7,8,9,15,11,12,10,22,24,25,26,23/E:(1,2)(6,7)(8,9)/rA:54cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;s8;s13;s7s14;;;;;s9;s20;s16s17s21;s10s15;s22;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s24;/rC:4.5146,3.8295,0;5.1576,3.0636,0;3.5288,3.6613,0;4.8112,2.1199,0;3.1825,2.7177,0;;3.8219,1.9422,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.1331,4.5134,0;.8666,5.5138,0;1.7329,-2.7483,0;-2.3827,1.3736,0;.8676,2.5138,0;.8673,3.5138,0;.8669,4.5138,0;2.6052,1.5109,0;1.8669,4.5142,0;.8671,-2.2478,0;-1.5182,1.8762,0;4.6869,4.2989,0;5.6501,3.1498,0;3.209,4.0457,0;5.1327,1.737,0;2.6896,2.6336,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.1329,4.0134,0;-.1332,5.0134,0;-.6331,4.5133,0;.3666,5.5136,0;1.3666,5.514,0;.8664,6.0138,0;1.9831,-2.3154,0;1.4826,-3.1811,0;2.1657,-2.9985,0;-2.634,1.8058,0;-2.1314,.9413,0;-2.8149,1.1223,0;.3676,2.5136,0;1.3676,2.514,0;.3673,3.5136,0;1.3673,3.514,0;2.1168,4.9473,0;
Duplicates	ChEBI178223
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178223.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178223.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178223.sdf