CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186123 (100681)

Formula C₂₂H₂₆O₃

MW 338.45

InChIKey RPTCPOYESVSHEY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.72

logP 5.2788

PSA 27.69

MR 101.784

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.72561

PM7_Total_Energy_ev -3938.33971

PM7_Electronic_Energy_ev -32620.04999

PM7_Dipole_Debye 2.85261

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.392

PM7_LUMO_Energy_ev 0.145

PM7_COSMO_Area_square_ang 375.72

PM7_COSMO_Volue_cubic_ang 433.04

PM7_Electron_Affinity_ev -0.145

PM7_Ionization_Energy_ev 8.392

PM7_Energy_Gap_ev 8.537

PM7_Global_Hardness_ev 4.2685

PM7_Global_Softness_ev 0.23427433524657373

PM7_Chemical_Potential_ev -4.1235

PM7_Electronigativity_ev 4.1235

PM7_Back_Donation_Energy_ev -1.067125

PM7_Electrophilicity_ev 1.9917128089492797

OPENEYE_Name (2~{S})-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-chromane

SMILES c1ccc(cc1)C2CCc3c(c(c(cc3OC)OC)CC=C(C)C)O2

Canonical_SMILES COc1cc(OC)c(c2c1CC[C@H](O2)c1ccccc1)CC=C(C)C

InChI 1/C22H26O3/c1-15(2)10-11-17-20(23-3)14-21(24-4)18-12-13-19(25-22(17)18)16-8-6-5-7-9-16/h5-10,14,19H,11-13H2,1-4H3

InChI_3D 1S/C22H26O3/c1-15(2)10-11-17-20(23-3)14-21(24-4)18-12-13-19(25-22(17)18)16-8-6-5-7-9-16/h5-10,14,19H,11-13H2,1-4H3/t19-/m0/s1

AuxInfo 1/0/N:18,19,21,20,1,2,3,4,5,13,22,15,16,6,14,7,9,8,17,12,11,10,25,24,23/E:(1,2)(6,7)(8,9)/rA:51cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;;d13;s8;s15;s7s16;s14;s14;;;s9s13;s10s17;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s13;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/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;.8673,3.5138,0;.0011,4.0135,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;1.7329,-2.7483,0;-2.3827,1.3736,0;.8676,2.5138,0;2.6052,1.5109,0;.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;1.3002,3.764,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;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;1.3676,2.514,0;.3676,2.5136,0;

Duplicates ChEBI186123

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186123.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186123.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186123.sdf

Formula	C₂₂H₂₆O₃
MW	338.45
InChIKey	RPTCPOYESVSHEY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.72
logP	5.2788
PSA	27.69
MR	101.784
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.72561
PM7_Total_Energy_ev	-3938.33971
PM7_Electronic_Energy_ev	-32620.04999
PM7_Dipole_Debye	2.85261
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.392
PM7_LUMO_Energy_ev	0.145
PM7_COSMO_Area_square_ang	375.72
PM7_COSMO_Volue_cubic_ang	433.04
PM7_Electron_Affinity_ev	-0.145
PM7_Ionization_Energy_ev	8.392
PM7_Energy_Gap_ev	8.537
PM7_Global_Hardness_ev	4.2685
PM7_Global_Softness_ev	0.23427433524657373
PM7_Chemical_Potential_ev	-4.1235
PM7_Electronigativity_ev	4.1235
PM7_Back_Donation_Energy_ev	-1.067125
PM7_Electrophilicity_ev	1.9917128089492797
OPENEYE_Name	(2~{S})-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-chromane
SMILES	c1ccc(cc1)C2CCc3c(c(c(cc3OC)OC)CC=C(C)C)O2
Canonical_SMILES	COc1cc(OC)c(c2c1CC[C@H](O2)c1ccccc1)CC=C(C)C
InChI	1/C22H26O3/c1-15(2)10-11-17-20(23-3)14-21(24-4)18-12-13-19(25-22(17)18)16-8-6-5-7-9-16/h5-10,14,19H,11-13H2,1-4H3
InChI_3D	1S/C22H26O3/c1-15(2)10-11-17-20(23-3)14-21(24-4)18-12-13-19(25-22(17)18)16-8-6-5-7-9-16/h5-10,14,19H,11-13H2,1-4H3/t19-/m0/s1
AuxInfo	1/0/N:18,19,21,20,1,2,3,4,5,13,22,15,16,6,14,7,9,8,17,12,11,10,25,24,23/E:(1,2)(6,7)(8,9)/rA:51cCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;;d13;s8;s15;s7s16;s14;s14;;;s9s13;s10s17;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s13;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;/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;.8673,3.5138,0;.0011,4.0135,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8648,3.5132,0;.0007,5.0135,0;1.7329,-2.7483,0;-2.3827,1.3736,0;.8676,2.5138,0;2.6052,1.5109,0;.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;1.3002,3.764,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;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;1.3676,2.514,0;.3676,2.5136,0;
Duplicates	ChEBI186123
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186123.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186123.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186123.sdf