CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186924 (101400)

Formula C₂₀H₁₈O₄

MW 322.36

InChIKey NRUOYYDQBWDRKE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 4.3799

PSA 70.67

MR 95.686

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.53909

PM7_Total_Energy_ev -3880.13936

PM7_Electronic_Energy_ev -27928.74417

PM7_Dipole_Debye 2.65563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.276

PM7_LUMO_Energy_ev -0.823

PM7_COSMO_Area_square_ang 350.13

PM7_COSMO_Volue_cubic_ang 386

PM7_Electron_Affinity_ev 0.823

PM7_Ionization_Energy_ev 9.276

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -5.0495

PM7_Electronigativity_ev 5.0495

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 3.016378830001183

OPENEYE_Name 7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one

SMILES c1cc(c(cc1c2cc(=O)c3ccc(cc3o2)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2)O)C

InChI 1/C20H18O4/c1-12(2)3-4-13-9-14(5-8-17(13)22)19-11-18(23)16-7-6-15(21)10-20(16)24-19/h3,5-11,21-22H,4H2,1-2H3

InChI_3D 1S/C20H18O4/c1-12(2)3-4-13-9-14(5-8-17(13)22)19-11-18(23)16-7-6-15(21)10-20(16)24-19/h3,5-11,21-22H,4H2,1-2H3

AuxInfo 1/0/N:18,19,16,20,1,4,2,3,5,6,13,17,9,7,11,8,12,15,14,10,23,24,21,22/E:(1,2)/rA:42nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s5;s6d8;s4d6;s3d9;;s7d13;s8s13;;d16;s17;s17;s9s16;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;/rC:5.208,.9968,0;.868,-.4978,0;6.0797,1.4974,0;;4.344,2.5014,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;5.2157,3.002,0;1.7374,1.0057,0;0,1.0057,0;6.088,2.5025,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;5.2145,5.002,0;4.3482,5.5014,0;4.3475,6.5014,0;3.4824,5.0009,0;5.2151,4.002,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9552,3.0005,0;5.2061,.4968,0;.8677,-.9978,0;6.5114,1.2451,0;-.4327,-.2506,0;3.9112,2.7518,0;.8678,2.0138,0;3.9084,-.2548,0;5.6473,5.2522,0;4.8475,6.5018,0;3.8475,6.5011,0;4.3472,7.0014,0;3.2322,5.4338,0;3.7327,4.568,0;3.0496,4.7506,0;5.7151,4.0023,0;4.7151,4.0017,0;-1.2998,1.2518,0;7.3876,2.7495,0;

Duplicates ChEBI186924

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186924.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186924.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186924.sdf

Formula	C₂₀H₁₈O₄
MW	322.36
InChIKey	NRUOYYDQBWDRKE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	4.3799
PSA	70.67
MR	95.686
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.53909
PM7_Total_Energy_ev	-3880.13936
PM7_Electronic_Energy_ev	-27928.74417
PM7_Dipole_Debye	2.65563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.276
PM7_LUMO_Energy_ev	-0.823
PM7_COSMO_Area_square_ang	350.13
PM7_COSMO_Volue_cubic_ang	386
PM7_Electron_Affinity_ev	0.823
PM7_Ionization_Energy_ev	9.276
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-5.0495
PM7_Electronigativity_ev	5.0495
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	3.016378830001183
OPENEYE_Name	7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one
SMILES	c1cc(c(cc1c2cc(=O)c3ccc(cc3o2)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2)O)C
InChI	1/C20H18O4/c1-12(2)3-4-13-9-14(5-8-17(13)22)19-11-18(23)16-7-6-15(21)10-20(16)24-19/h3,5-11,21-22H,4H2,1-2H3
InChI_3D	1S/C20H18O4/c1-12(2)3-4-13-9-14(5-8-17(13)22)19-11-18(23)16-7-6-15(21)10-20(16)24-19/h3,5-11,21-22H,4H2,1-2H3
AuxInfo	1/0/N:18,19,16,20,1,4,2,3,5,6,13,17,9,7,11,8,12,15,14,10,23,24,21,22/E:(1,2)/rA:42nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2;s5;s6d8;s4d6;s3d9;;s7d13;s8s13;;d16;s17;s17;s9s16;d15;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s13;s16;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;/rC:5.208,.9968,0;.868,-.4978,0;6.0797,1.4974,0;;4.344,2.5014,0;.868,1.5138,0;4.3446,1.5014,0;1.736,-.0012,0;5.2157,3.002,0;1.7374,1.0057,0;0,1.0057,0;6.088,2.5025,0;3.4761,-.0036,0;3.4774,1.0034,0;2.6026,-.5032,0;5.2145,5.002,0;4.3482,5.5014,0;4.3475,6.5014,0;3.4824,5.0009,0;5.2151,4.002,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;6.9552,3.0005,0;5.2061,.4968,0;.8677,-.9978,0;6.5114,1.2451,0;-.4327,-.2506,0;3.9112,2.7518,0;.8678,2.0138,0;3.9084,-.2548,0;5.6473,5.2522,0;4.8475,6.5018,0;3.8475,6.5011,0;4.3472,7.0014,0;3.2322,5.4338,0;3.7327,4.568,0;3.0496,4.7506,0;5.7151,4.0023,0;4.7151,4.0017,0;-1.2998,1.2518,0;7.3876,2.7495,0;
Duplicates	ChEBI186924
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186924.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186924.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186924.sdf