CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28150 (8059)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey SDPWTOSPDBDEBQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.24

logP 2.4314

PSA 94.83

MR 77.387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.89067

PM7_Total_Energy_ev -3630.88749

PM7_Electronic_Energy_ev -23802.82414

PM7_Dipole_Debye 2.68669

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.588

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 299.89

PM7_COSMO_Volue_cubic_ang 324.32

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 9.588

PM7_Energy_Gap_ev 8.583

PM7_Global_Hardness_ev 4.2915

PM7_Global_Softness_ev 0.2330187580100198

PM7_Chemical_Potential_ev -5.2965

PM7_Electronigativity_ev 5.2965

PM7_Back_Donation_Energy_ev -1.072875

PM7_Electrophilicity_ev 3.268427385529535

OPENEYE_Name 2,4,6-trihydroxy-3-(3-phenylpropanoyl)benzaldehyde

SMILES c1ccc(cc1)CCC(=O)c2c(cc(c(c2O)C=O)O)O

Canonical_SMILES O=Cc1c(O)cc(c(c1O)C(=O)CCc1ccccc1)O

InChI 1/C16H14O5/c17-9-11-13(19)8-14(20)15(16(11)21)12(18)7-6-10-4-2-1-3-5-10/h1-5,8-9,19-21H,6-7H2

InChI_3D 1S/C16H14O5/c17-9-11-13(19)8-14(20)15(16(11)21)12(18)7-6-10-4-2-1-3-5-10/h1-5,8-9,19-21H,6-7H2

AuxInfo 1/0/N:1,2,3,4,5,15,16,6,13,9,7,14,10,11,8,12,17,18,19,20,21/E:(2,3)(4,5)/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;s7;s8;s9;s14s15;d13;d14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s15;s15;s16;s16;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,7.0157,0;2.601,5.5155,0;.866,5.5104,0;0,2.0104,0;2.5981,6.5207,0;.8631,6.5156,0;1.735,5.0053,0;3.47,5.0206,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;3.4759,4.0207,0;-.866,5.5104,0;3.4619,7.0245,0;-.0037,7.0143,0;1.738,4.0053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7276,7.5157,0;3.9015,5.2732,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;3.4597,7.5245,0;-.4364,6.7636,0;2.1717,3.7565,0;

Duplicates ChEBI28150

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28150.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28150.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28150.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	SDPWTOSPDBDEBQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.24
logP	2.4314
PSA	94.83
MR	77.387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.89067
PM7_Total_Energy_ev	-3630.88749
PM7_Electronic_Energy_ev	-23802.82414
PM7_Dipole_Debye	2.68669
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.588
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	299.89
PM7_COSMO_Volue_cubic_ang	324.32
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	9.588
PM7_Energy_Gap_ev	8.583
PM7_Global_Hardness_ev	4.2915
PM7_Global_Softness_ev	0.2330187580100198
PM7_Chemical_Potential_ev	-5.2965
PM7_Electronigativity_ev	5.2965
PM7_Back_Donation_Energy_ev	-1.072875
PM7_Electrophilicity_ev	3.268427385529535
OPENEYE_Name	2,4,6-trihydroxy-3-(3-phenylpropanoyl)benzaldehyde
SMILES	c1ccc(cc1)CCC(=O)c2c(cc(c(c2O)C=O)O)O
Canonical_SMILES	O=Cc1c(O)cc(c(c1O)C(=O)CCc1ccccc1)O
InChI	1/C16H14O5/c17-9-11-13(19)8-14(20)15(16(11)21)12(18)7-6-10-4-2-1-3-5-10/h1-5,8-9,19-21H,6-7H2
InChI_3D	1S/C16H14O5/c17-9-11-13(19)8-14(20)15(16(11)21)12(18)7-6-10-4-2-1-3-5-10/h1-5,8-9,19-21H,6-7H2
AuxInfo	1/0/N:1,2,3,4,5,15,16,6,13,9,7,14,10,11,8,12,17,18,19,20,21/E:(2,3)(4,5)/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;s7;s8;s9;s14s15;d13;d14;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s15;s15;s16;s16;s19;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,7.0157,0;2.601,5.5155,0;.866,5.5104,0;0,2.0104,0;2.5981,6.5207,0;.8631,6.5156,0;1.735,5.0053,0;3.47,5.0206,0;0,5.0104,0;0,3.0104,0;0,4.0104,0;3.4759,4.0207,0;-.866,5.5104,0;3.4619,7.0245,0;-.0037,7.0143,0;1.738,4.0053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7276,7.5157,0;3.9015,5.2732,0;-.5,3.0104,0;.5,3.0104,0;.5,4.0104,0;-.5,4.0104,0;3.4597,7.5245,0;-.4364,6.7636,0;2.1717,3.7565,0;
Duplicates	ChEBI28150
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28150.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28150.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28150.sdf