CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9443 (4302)

Formula C₂₂H₂₆O₄

MW 354.45

InChIKey ADIMMCHZVYYGPW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

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 3.77

logP 4.7697

PSA 47.92

MR 102.946

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.38279

PM7_Total_Energy_ev -4233.59569

PM7_Electronic_Energy_ev -35561.1925

PM7_Dipole_Debye 2.60632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev 0.073

PM7_COSMO_Area_square_ang 377.14

PM7_COSMO_Volue_cubic_ang 447.26

PM7_Electron_Affinity_ev -0.073

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 8.887

PM7_Global_Hardness_ev 4.4435

PM7_Global_Softness_ev 0.22504782266231574

PM7_Chemical_Potential_ev -4.3705

PM7_Electronigativity_ev 4.3705

PM7_Back_Donation_Energy_ev -1.110875

PM7_Electrophilicity_ev 2.149349639923484

OPENEYE_Name (2~{S},4~{R})-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-chroman-4-ol

SMILES c1ccc(cc1)C2CC(c3c(c(c(cc3OC)OC)CC=C(C)C)O2)O

Canonical_SMILES COc1cc(OC)c2c(c1CC=C(C)C)O[C@@H](C[C@H]2O)c1ccccc1

InChI 1/C22H26O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,17-18,23H,11-12H2,1-4H3

InChI_3D 1S/C22H26O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,17-18,23H,11-12H2,1-4H3/t17-,18+/m1/s1

AuxInfo 1/0/N:18,19,21,20,1,2,3,4,5,13,22,15,6,14,7,9,17,16,12,11,8,10,24,26,25,23/E:(1,2)(6,7)(8,9)/rA:52cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;;d13;;s7s15;s8s15;s14;s14;;;s9s13;s10s16;s17;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s13;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;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;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.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;3.7232,-1.8474,0;.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;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;2.2803,-.8855,0;-.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;3.5507,-2.3167,0;

Duplicates ChEBI9443

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9443.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9443.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9443.sdf

Formula	C₂₂H₂₆O₄
MW	354.45
InChIKey	ADIMMCHZVYYGPW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
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	3.77
logP	4.7697
PSA	47.92
MR	102.946
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.38279
PM7_Total_Energy_ev	-4233.59569
PM7_Electronic_Energy_ev	-35561.1925
PM7_Dipole_Debye	2.60632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	0.073
PM7_COSMO_Area_square_ang	377.14
PM7_COSMO_Volue_cubic_ang	447.26
PM7_Electron_Affinity_ev	-0.073
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	8.887
PM7_Global_Hardness_ev	4.4435
PM7_Global_Softness_ev	0.22504782266231574
PM7_Chemical_Potential_ev	-4.3705
PM7_Electronigativity_ev	4.3705
PM7_Back_Donation_Energy_ev	-1.110875
PM7_Electrophilicity_ev	2.149349639923484
OPENEYE_Name	(2~{S},4~{R})-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-chroman-4-ol
SMILES	c1ccc(cc1)C2CC(c3c(c(c(cc3OC)OC)CC=C(C)C)O2)O
Canonical_SMILES	COc1cc(OC)c2c(c1CC=C(C)C)O[C@@H](C[C@H]2O)c1ccccc1
InChI	1/C22H26O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,17-18,23H,11-12H2,1-4H3
InChI_3D	1S/C22H26O4/c1-14(2)10-11-16-19(24-3)13-20(25-4)21-17(23)12-18(26-22(16)21)15-8-6-5-7-9-15/h5-10,13,17-18,23H,11-12H2,1-4H3/t17-,18+/m1/s1
AuxInfo	1/0/N:18,19,21,20,1,2,3,4,5,13,22,15,6,14,7,9,17,16,12,11,8,10,24,26,25,23/E:(1,2)(6,7)(8,9)/rA:52cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;;d13;;s7s15;s8s15;s14;s14;;;s9s13;s10s16;s17;s11s20;s12s21;s1;s2;s3;s4;s5;s6;s13;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;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;.8673,3.5138,0;.0011,4.0135,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;-.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;3.7232,-1.8474,0;.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;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;2.2803,-.8855,0;-.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;3.5507,-2.3167,0;
Duplicates	ChEBI9443
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9443.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9443.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9443.sdf