CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178328 (94458)

Formula C₁₆H₁₄O₅

MW 286.28

InChIKey PMMLPVXGYVACMU-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 6

Unbranched_Chain 2

Chiral_Centers 0

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 1.85

logP 2.642

PSA 75.99

MR 76.0395

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.80679

PM7_Total_Energy_ev -3629.73794

PM7_Electronic_Energy_ev -23556.35923

PM7_Dipole_Debye 4.79833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.795

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 297.75

PM7_COSMO_Volue_cubic_ang 326

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 8.795

PM7_Energy_Gap_ev 8.243

PM7_Global_Hardness_ev 4.1215

PM7_Global_Softness_ev 0.24263011039670024

PM7_Chemical_Potential_ev -4.6735

PM7_Electronigativity_ev 4.6735

PM7_Back_Donation_Energy_ev -1.030375

PM7_Electrophilicity_ev 2.649715182579158

OPENEYE_Name 3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxyphenyl)propan-1-one

SMILES c1cc(cc(c1C(=O)CCc2ccc3c(c2)OCO3)O)O

Canonical_SMILES Oc1ccc(c(c1)O)C(=O)CCc1ccc2c(c1)OCO2

InChI 1/C16H14O5/c17-11-3-4-12(14(19)8-11)13(18)5-1-10-2-6-15-16(7-10)21-9-20-15/h2-4,6-8,17,19H,1,5,9H2

InChI_3D 1S/C16H14O5/c17-11-3-4-12(14(19)8-11)13(18)5-1-10-2-6-15-16(7-10)21-9-20-15/h2-4,6-8,17,19H,1,5,9H2

AuxInfo 1/0/N:15,2,4,1,16,3,5,6,14,8,11,7,13,12,9,10,20,17,21,18,19/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s2d5;s3;s5d9;s4d6;s6d7;s7;;s8;s13s15;d13;s9s14;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s20;s21;/rC:-3.4611,-1.0055,0;;.868,.5079,0;-4.3279,-.5066,0;.868,-1.5037,0;-5.1977,-2.008,0;-3.4627,-2.0107,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-5.1961,-1.0028,0;-4.331,-2.517,0;-2.596,-2.5094,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-2.5946,-3.5094,0;2.6938,.311,0;2.6938,-1.3184,0;-6.0607,-.5002,0;-4.3325,-3.517,0;-3.0281,-.7555,0;-.4337,.2487,0;.868,1.0079,0;-4.3271,-.0066,0;.8677,-2.0037,0;-5.6318,-2.256,0;3.6573,-.169,0;3.6574,-.8382,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-6.4944,-.7489,0;-3.8999,-3.7677,0;

Duplicates ChEBI178328

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178328.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178328.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178328.sdf

Formula	C₁₆H₁₄O₅
MW	286.28
InChIKey	PMMLPVXGYVACMU-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	6
Unbranched_Chain	2
Chiral_Centers	0
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	1.85
logP	2.642
PSA	75.99
MR	76.0395
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.80679
PM7_Total_Energy_ev	-3629.73794
PM7_Electronic_Energy_ev	-23556.35923
PM7_Dipole_Debye	4.79833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.795
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	297.75
PM7_COSMO_Volue_cubic_ang	326
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	8.795
PM7_Energy_Gap_ev	8.243
PM7_Global_Hardness_ev	4.1215
PM7_Global_Softness_ev	0.24263011039670024
PM7_Chemical_Potential_ev	-4.6735
PM7_Electronigativity_ev	4.6735
PM7_Back_Donation_Energy_ev	-1.030375
PM7_Electrophilicity_ev	2.649715182579158
OPENEYE_Name	3-(1,3-benzodioxol-5-yl)-1-(2,4-dihydroxyphenyl)propan-1-one
SMILES	c1cc(cc(c1C(=O)CCc2ccc3c(c2)OCO3)O)O
Canonical_SMILES	Oc1ccc(c(c1)O)C(=O)CCc1ccc2c(c1)OCO2
InChI	1/C16H14O5/c17-11-3-4-12(14(19)8-11)13(18)5-1-10-2-6-15-16(7-10)21-9-20-15/h2-4,6-8,17,19H,1,5,9H2
InChI_3D	1S/C16H14O5/c17-11-3-4-12(14(19)8-11)13(18)5-1-10-2-6-15-16(7-10)21-9-20-15/h2-4,6-8,17,19H,1,5,9H2
AuxInfo	1/0/N:15,2,4,1,16,3,5,6,14,8,11,7,13,12,9,10,20,17,21,18,19/rA:35nCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHH/rB:;d2;d1;;;s1;s2d5;s3;s5d9;s4d6;s6d7;s7;;s8;s13s15;d13;s9s14;s10s14;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s20;s21;/rC:-3.4611,-1.0055,0;;.868,.5079,0;-4.3279,-.5066,0;.868,-1.5037,0;-5.1977,-2.008,0;-3.4627,-2.0107,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-5.1961,-1.0028,0;-4.331,-2.517,0;-2.596,-2.5094,0;3.2858,-.5036,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-2.5946,-3.5094,0;2.6938,.311,0;2.6938,-1.3184,0;-6.0607,-.5002,0;-4.3325,-3.517,0;-3.0281,-.7555,0;-.4337,.2487,0;.868,1.0079,0;-4.3271,-.0066,0;.8677,-2.0037,0;-5.6318,-2.256,0;3.6573,-.169,0;3.6574,-.8382,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-6.4944,-.7489,0;-3.8999,-3.7677,0;
Duplicates	ChEBI178328
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178328.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178328.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178328.sdf