CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178216 (94353)

Formula C₂₀H₂₂O₄

MW 326.39

InChIKey PTZNBCJWCJFLPQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 3.6436

PSA 69.92

MR 94.0078

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.37931

PM7_Total_Energy_ev -3934.62085

PM7_Electronic_Energy_ev -30111.92528

PM7_Dipole_Debye 1.12853

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -0.004

PM7_COSMO_Area_square_ang 355.83

PM7_COSMO_Volue_cubic_ang 403.78

PM7_Electron_Affinity_ev 0.004

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 8.929

PM7_Global_Hardness_ev 4.4645

PM7_Global_Softness_ev 0.22398924851607122

PM7_Chemical_Potential_ev -4.4685

PM7_Electronigativity_ev 4.4685

PM7_Back_Donation_Energy_ev -1.116125

PM7_Electrophilicity_ev 2.236251791913988

OPENEYE_Name (2~{R},3~{S})-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromane-3,7-diol

SMILES c1cc(c(cc1C2C(Cc3ccc(cc3O2)O)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1cc(ccc1O)[C@H]1Oc2cc(O)ccc2C[C@@H]1O)C

InChI 1/C20H22O4/c1-12(2)3-4-13-9-15(6-8-17(13)22)20-18(23)10-14-5-7-16(21)11-19(14)24-20/h3,5-9,11,18,20-23H,4,10H2,1-2H3

InChI_3D 1S/C20H22O4/c1-12(2)3-4-13-9-15(6-8-17(13)22)20-18(23)10-14-5-7-16(21)11-19(14)24-20/h3,5-9,11,18,20-23H,4,10H2,1-2H3/t18-,20+/m0/s1

AuxInfo 1/0/N:18,19,13,20,2,1,4,3,5,15,6,14,9,8,7,11,12,17,10,16,22,23,24,21/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s5;s6d8;s4d6;s3d9;;d13;s8;s7;s15s16;s14;s14;s9s13;s10s16;s11;s12;s17;s1;s2;s3;s4;s5;s6;s13;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s24;/rC:3.179,2.7081,0;.868,-.4978,0;3.5253,3.6518,0;;4.8077,2.1103,0;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;5.1541,3.054,0;1.7374,1.0057,0;0,1.0057,0;4.5146,3.8295,0;6.7111,4.3339,0;7.4807,4.9724,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;7.3126,5.9582,0;8.4185,4.6251,0;6.8792,3.3482,0;2.6052,1.5109,0;-.8675,1.5031,0;4.8591,4.7683,0;5.2002,.2965,0;2.6865,2.6219,0;.8677,-.9978,0;3.2038,4.0347,0;-.4327,-.2506,0;5.1275,1.726,0;.8678,2.0138,0;6.2422,4.5076,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;6.8197,5.8741,0;7.8055,6.0422,0;7.2286,6.451,0;8.5921,5.094,0;8.2448,4.1562,0;8.8873,4.4514,0;6.9632,2.8553,0;7.372,3.4322,0;-1.2998,1.2518,0;4.5388,5.1521,0;5.5207,-.0873,0;

Duplicates ChEBI178216

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178216.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178216.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178216.sdf

Formula	C₂₀H₂₂O₄
MW	326.39
InChIKey	PTZNBCJWCJFLPQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	3.6436
PSA	69.92
MR	94.0078
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.37931
PM7_Total_Energy_ev	-3934.62085
PM7_Electronic_Energy_ev	-30111.92528
PM7_Dipole_Debye	1.12853
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-0.004
PM7_COSMO_Area_square_ang	355.83
PM7_COSMO_Volue_cubic_ang	403.78
PM7_Electron_Affinity_ev	0.004
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	8.929
PM7_Global_Hardness_ev	4.4645
PM7_Global_Softness_ev	0.22398924851607122
PM7_Chemical_Potential_ev	-4.4685
PM7_Electronigativity_ev	4.4685
PM7_Back_Donation_Energy_ev	-1.116125
PM7_Electrophilicity_ev	2.236251791913988
OPENEYE_Name	(2~{R},3~{S})-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromane-3,7-diol
SMILES	c1cc(c(cc1C2C(Cc3ccc(cc3O2)O)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(ccc1O)[C@H]1Oc2cc(O)ccc2C[C@@H]1O)C
InChI	1/C20H22O4/c1-12(2)3-4-13-9-15(6-8-17(13)22)20-18(23)10-14-5-7-16(21)11-19(14)24-20/h3,5-9,11,18,20-23H,4,10H2,1-2H3
InChI_3D	1S/C20H22O4/c1-12(2)3-4-13-9-15(6-8-17(13)22)20-18(23)10-14-5-7-16(21)11-19(14)24-20/h3,5-9,11,18,20-23H,4,10H2,1-2H3/t18-,20+/m0/s1
AuxInfo	1/0/N:18,19,13,20,2,1,4,3,5,15,6,14,9,8,7,11,12,17,10,16,22,23,24,21/E:(1,2)/rA:46cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s5;s6d8;s4d6;s3d9;;d13;s8;s7;s15s16;s14;s14;s9s13;s10s16;s11;s12;s17;s1;s2;s3;s4;s5;s6;s13;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;s23;s24;/rC:3.179,2.7081,0;.868,-.4978,0;3.5253,3.6518,0;;4.8077,2.1103,0;.868,1.5138,0;3.8219,1.9422,0;1.736,-.0012,0;5.1541,3.054,0;1.7374,1.0057,0;0,1.0057,0;4.5146,3.8295,0;6.7111,4.3339,0;7.4807,4.9724,0;2.6026,-.5032,0;3.4774,1.0034,0;3.4761,-.0036,0;7.3126,5.9582,0;8.4185,4.6251,0;6.8792,3.3482,0;2.6052,1.5109,0;-.8675,1.5031,0;4.8591,4.7683,0;5.2002,.2965,0;2.6865,2.6219,0;.8677,-.9978,0;3.2038,4.0347,0;-.4327,-.2506,0;5.1275,1.726,0;.8678,2.0138,0;6.2422,4.5076,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9696,.9156,0;3.6456,-.474,0;6.8197,5.8741,0;7.8055,6.0422,0;7.2286,6.451,0;8.5921,5.094,0;8.2448,4.1562,0;8.8873,4.4514,0;6.9632,2.8553,0;7.372,3.4322,0;-1.2998,1.2518,0;4.5388,5.1521,0;5.5207,-.0873,0;
Duplicates	ChEBI178216
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178216.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178216.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178216.sdf