CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27552 (7674)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey HMUJXQRRKBLVOO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.32

logP 2.8129

PSA 75.99

MR 76.0395

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.12836

PM7_Total_Energy_ev -3630.44871

PM7_Electronic_Energy_ev -23953.29498

PM7_Dipole_Debye 3.31254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.291

PM7_LUMO_Energy_ev -0.659

PM7_COSMO_Area_square_ang 295.36

PM7_COSMO_Volue_cubic_ang 318.41

PM7_Electron_Affinity_ev 0.659

PM7_Ionization_Energy_ev 9.291

PM7_Energy_Gap_ev 8.632

PM7_Global_Hardness_ev 4.316

PM7_Global_Softness_ev 0.23169601482854496

PM7_Chemical_Potential_ev -4.975

PM7_Electronigativity_ev 4.975

PM7_Back_Donation_Energy_ev -1.079

PM7_Electrophilicity_ev 2.867310588507878

OPENEYE_Name (2~{S})-5,7-dihydroxy-2-(4-methoxyphenyl)chroman-4-one

SMILES c1cc(ccc1C2CC(=O)c3c(cc(cc3O)O)O2)OC

Canonical_SMILES COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O

InChI 1/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3

InChI_3D 1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1

AuxInfo 1/0/N:16,1,2,3,4,6,5,14,8,11,10,12,13,15,9,7,19,20,17,21,18/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s13;s8s14;;d13;s9s15;s11;s12;s10s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s19;s20;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.2184,5.536,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.8591,4.7683,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;-1.2998,1.2518,0;1.3004,-1.748,0;

Duplicates ChEBI27552

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27552.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27552.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27552.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	HMUJXQRRKBLVOO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.32
logP	2.8129
PSA	75.99
MR	76.0395
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.12836
PM7_Total_Energy_ev	-3630.44871
PM7_Electronic_Energy_ev	-23953.29498
PM7_Dipole_Debye	3.31254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.291
PM7_LUMO_Energy_ev	-0.659
PM7_COSMO_Area_square_ang	295.36
PM7_COSMO_Volue_cubic_ang	318.41
PM7_Electron_Affinity_ev	0.659
PM7_Ionization_Energy_ev	9.291
PM7_Energy_Gap_ev	8.632
PM7_Global_Hardness_ev	4.316
PM7_Global_Softness_ev	0.23169601482854496
PM7_Chemical_Potential_ev	-4.975
PM7_Electronigativity_ev	4.975
PM7_Back_Donation_Energy_ev	-1.079
PM7_Electrophilicity_ev	2.867310588507878
OPENEYE_Name	(2~{S})-5,7-dihydroxy-2-(4-methoxyphenyl)chroman-4-one
SMILES	c1cc(ccc1C2CC(=O)c3c(cc(cc3O)O)O2)OC
Canonical_SMILES	COc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O
InChI	1/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3
InChI_3D	1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
AuxInfo	1/0/N:16,1,2,3,4,6,5,14,8,11,10,12,13,15,9,7,19,20,17,21,18/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7;s3d4;s5d6;s6d7;s7;s13;s8s14;;d13;s9s15;s11;s12;s10s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;s19;s20;/rC:3.179,2.7081,0;4.8077,2.1103,0;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;4.2184,5.536,0;2.5998,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;.8675,-1.4978,0;4.8591,4.7683,0;2.6865,2.6219,0;5.1275,1.726,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;-.4327,-.2506,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;3.8345,5.2157,0;4.6023,5.8564,0;3.898,5.9199,0;-1.2998,1.2518,0;1.3004,-1.748,0;
Duplicates	ChEBI27552
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27552.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27552.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27552.sdf