CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2367 (565)

Formula C₂₀H₁₈O₄

MW 322.36

InChIKey MITHUEHYZARDCT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 4.2829

PSA 55.76

MR 91.6455

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.00514

PM7_Total_Energy_ev -3880.42471

PM7_Electronic_Energy_ev -28417.56652

PM7_Dipole_Debye 2.42602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.832

PM7_LUMO_Energy_ev -0.537

PM7_COSMO_Area_square_ang 338.53

PM7_COSMO_Volue_cubic_ang 375.23

PM7_Electron_Affinity_ev 0.537

PM7_Ionization_Energy_ev 8.832

PM7_Energy_Gap_ev 8.295

PM7_Global_Hardness_ev 4.1475

PM7_Global_Softness_ev 0.24110910186859555

PM7_Chemical_Potential_ev -4.6845

PM7_Electronigativity_ev 4.6845

PM7_Back_Donation_Energy_ev -1.036875

PM7_Electrophilicity_ev 2.6455141952983725

OPENEYE_Name (2~{S})-2-(2,2-dimethylchromen-6-yl)-7-hydroxy-chroman-4-one

SMILES c1cc(cc2c1C(=O)CC(O2)c3ccc4c(c3)C=CC(O4)(C)C)O

Canonical_SMILES Oc1ccc2c(c1)O[C@@H](CC2=O)c1ccc2c(c1)C=CC(O2)(C)C

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

InChI_3D 1S/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)10-19(15)23-18/h3-10,18,21H,11H2,1-2H3/t18-/m0/s1

AuxInfo 1/0/N:19,20,2,4,1,3,13,14,5,6,16,9,8,12,7,15,10,17,11,18,24,21,22,23/E:(1,2)/rA:42cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s5;s2d5;s3d8;s6d7;s4d6;s8;d13;s7;s15;s9s16;s14;s18;s18;d15;s11s17;s10s18;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s19;s19;s19;s20;s20;s20;s24;/rC:.868,-.4978,0;3.1787,2.7152,0;3.5209,3.661,0;;4.8076,2.1147,0;.868,1.5138,0;1.736,-.0012,0;5.1572,3.0516,0;3.8219,1.9422,0;4.5142,3.8265,0;1.7374,1.0057,0;0,1.0057,0;6.1444,3.22,0;6.4963,4.1628,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.8532,4.9377,0;5.2659,6.5862,0;7.3741,5.8034,0;2.5999,-1.5032,0;2.6052,1.5109,0;4.8581,4.7699,0;-.8675,1.5031,0;.8677,-.9978,0;2.6862,2.629,0;3.201,4.0452,0;-.4327,-.2506,0;5.1272,1.7302,0;.8678,2.0138,0;6.4631,2.8348,0;6.9893,4.2463,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;4.7949,6.4184,0;5.7369,6.754,0;5.0981,7.0572,0;7.1267,6.2379,0;7.6214,5.3689,0;7.8086,6.0508,0;-1.2998,1.2518,0;

Duplicates ChEBI2367

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2367.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2367.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2367.sdf

Formula	C₂₀H₁₈O₄
MW	322.36
InChIKey	MITHUEHYZARDCT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	4.2829
PSA	55.76
MR	91.6455
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.00514
PM7_Total_Energy_ev	-3880.42471
PM7_Electronic_Energy_ev	-28417.56652
PM7_Dipole_Debye	2.42602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.832
PM7_LUMO_Energy_ev	-0.537
PM7_COSMO_Area_square_ang	338.53
PM7_COSMO_Volue_cubic_ang	375.23
PM7_Electron_Affinity_ev	0.537
PM7_Ionization_Energy_ev	8.832
PM7_Energy_Gap_ev	8.295
PM7_Global_Hardness_ev	4.1475
PM7_Global_Softness_ev	0.24110910186859555
PM7_Chemical_Potential_ev	-4.6845
PM7_Electronigativity_ev	4.6845
PM7_Back_Donation_Energy_ev	-1.036875
PM7_Electrophilicity_ev	2.6455141952983725
OPENEYE_Name	(2~{S})-2-(2,2-dimethylchromen-6-yl)-7-hydroxy-chroman-4-one
SMILES	c1cc(cc2c1C(=O)CC(O2)c3ccc4c(c3)C=CC(O4)(C)C)O
Canonical_SMILES	Oc1ccc2c(c1)O[C@@H](CC2=O)c1ccc2c(c1)C=CC(O2)(C)C
InChI	1/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)10-19(15)23-18/h3-10,18,21H,11H2,1-2H3
InChI_3D	1S/C20H18O4/c1-20(2)8-7-13-9-12(3-6-17(13)24-20)18-11-16(22)15-5-4-14(21)10-19(15)23-18/h3-10,18,21H,11H2,1-2H3/t18-/m0/s1
AuxInfo	1/0/N:19,20,2,4,1,3,13,14,5,6,16,9,8,12,7,15,10,17,11,18,24,21,22,23/E:(1,2)/rA:42cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s5;s2d5;s3d8;s6d7;s4d6;s8;d13;s7;s15;s9s16;s14;s18;s18;d15;s11s17;s10s18;s12;s1;s2;s3;s4;s5;s6;s13;s14;s16;s16;s17;s19;s19;s19;s20;s20;s20;s24;/rC:.868,-.4978,0;3.1787,2.7152,0;3.5209,3.661,0;;4.8076,2.1147,0;.868,1.5138,0;1.736,-.0012,0;5.1572,3.0516,0;3.8219,1.9422,0;4.5142,3.8265,0;1.7374,1.0057,0;0,1.0057,0;6.1444,3.22,0;6.4963,4.1628,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;5.8532,4.9377,0;5.2659,6.5862,0;7.3741,5.8034,0;2.5999,-1.5032,0;2.6052,1.5109,0;4.8581,4.7699,0;-.8675,1.5031,0;.8677,-.9978,0;2.6862,2.629,0;3.201,4.0452,0;-.4327,-.2506,0;5.1272,1.7302,0;.8678,2.0138,0;6.4631,2.8348,0;6.9893,4.2463,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;4.7949,6.4184,0;5.7369,6.754,0;5.0981,7.0572,0;7.1267,6.2379,0;7.6214,5.3689,0;7.8086,6.0508,0;-1.2998,1.2518,0;
Duplicates	ChEBI2367
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2367.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2367.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/ChEBI2367.sdf