CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27725 (7786)

Formula C₁₅H₁₂O₅

MW 272.26

InChIKey MJBPUQUGJNAPAZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.46

logP 2.5099

PSA 86.99

MR 71.5705

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.99509

PM7_Total_Energy_ev -3480.42909

PM7_Electronic_Energy_ev -22067.61893

PM7_Dipole_Debye 1.76237

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 278.53

PM7_COSMO_Volue_cubic_ang 300.26

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 8.44

PM7_Global_Hardness_ev 4.22

PM7_Global_Softness_ev 0.23696682464454977

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -1.055

PM7_Electrophilicity_ev 2.826238862559242

OPENEYE_Name (2~{S})-2-(3,4-dihydroxyphenyl)-7-hydroxy-chroman-4-one

SMILES c1cc(cc2c1C(=O)CC(O2)c3ccc(c(c3)O)O)O

Canonical_SMILES Oc1ccc2c(c1)O[C@@H](CC2=O)c1ccc(c(c1)O)O

InChI 1/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2

InChI_3D 1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1

AuxInfo 1/0/N:2,3,1,4,5,6,14,8,10,7,11,13,12,15,9,18,19,16,20,17/rA:32cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2d5;s6d7;s3d6;s4;s5d11;s7;s13;s8s14;d13;s9s15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s18;s19;s20;/rC:.868,-.4978,0;3.1823,2.7109,0;;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;4.8533,4.7648,0;6.1476,3.23,0;.8677,-.9978,0;2.6898,2.6247,0;-.4327,-.2506,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.2998,1.2518,0;4.5313,5.1473,0;6.3192,3.6996,0;

Duplicates ChEBI27725

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27725.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27725.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27725.sdf

Formula	C₁₅H₁₂O₅
MW	272.26
InChIKey	MJBPUQUGJNAPAZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.46
logP	2.5099
PSA	86.99
MR	71.5705
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.99509
PM7_Total_Energy_ev	-3480.42909
PM7_Electronic_Energy_ev	-22067.61893
PM7_Dipole_Debye	1.76237
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	278.53
PM7_COSMO_Volue_cubic_ang	300.26
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	8.44
PM7_Global_Hardness_ev	4.22
PM7_Global_Softness_ev	0.23696682464454977
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-1.055
PM7_Electrophilicity_ev	2.826238862559242
OPENEYE_Name	(2~{S})-2-(3,4-dihydroxyphenyl)-7-hydroxy-chroman-4-one
SMILES	c1cc(cc2c1C(=O)CC(O2)c3ccc(c(c3)O)O)O
Canonical_SMILES	Oc1ccc2c(c1)O[C@@H](CC2=O)c1ccc(c(c1)O)O
InChI	1/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2
InChI_3D	1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1
AuxInfo	1/0/N:2,3,1,4,5,6,14,8,10,7,11,13,12,15,9,18,19,16,20,17/rA:32cCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2d5;s6d7;s3d6;s4;s5d11;s7;s13;s8s14;d13;s9s15;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s18;s19;s20;/rC:.868,-.4978,0;3.1823,2.7109,0;;3.5228,3.6512,0;4.8121,2.1155,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;0,1.0057,0;4.5129,3.8245,0;5.1626,3.0576,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;2.6052,1.5109,0;-.8675,1.5031,0;4.8533,4.7648,0;6.1476,3.23,0;.8677,-.9978,0;2.6898,2.6247,0;-.4327,-.2506,0;3.2013,4.0341,0;5.1319,1.7311,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-1.2998,1.2518,0;4.5313,5.1473,0;6.3192,3.6996,0;
Duplicates	ChEBI27725
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27725.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27725.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27725.sdf