CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31614 (9603)

Formula C₉H₁₀O₄

MW 182.18

InChIKey PTHLEKANMPKYDB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.14

logP 1.3961

PSA 77.76

MR 47.5125

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.94832

PM7_Total_Energy_ev -2421.86399

PM7_Electronic_Energy_ev -12705.50225

PM7_Dipole_Debye 4.09564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.668

PM7_LUMO_Energy_ev -0.297

PM7_COSMO_Area_square_ang 204.38

PM7_COSMO_Volue_cubic_ang 209.09

PM7_Electron_Affinity_ev 0.297

PM7_Ionization_Energy_ev 9.668

PM7_Energy_Gap_ev 9.371

PM7_Global_Hardness_ev 4.6855

PM7_Global_Softness_ev 0.21342439440828087

PM7_Chemical_Potential_ev -4.9825

PM7_Electronigativity_ev 4.9825

PM7_Back_Donation_Energy_ev -1.171375

PM7_Electrophilicity_ev 2.64916297620318

OPENEYE_Name 1-(2,4,6-trihydroxyphenyl)propan-1-one

SMILES c1c(cc(c(c1O)C(=O)CC)O)O

Canonical_SMILES CCC(=O)c1c(O)cc(cc1O)O

InChI 1/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3

InChI_3D 1S/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3

AuxInfo 1/0/N:8,9,1,2,4,7,5,6,3,11,10,12,13/E:(3,4)(7,8)(12,13)/rA:23nCCCCCCCCCOOOOHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;;s7s8;d7;s4;s5;s6;s1;s2;s8;s8;s8;s9;s9;s11;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;2.7379,2.9972,0;1.7379,3.0001,0;2.5995,1.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;2.7365,2.4972,0;2.7394,3.4972,0;3.2379,2.9957,0;1.7394,3.5001,0;1.2379,3.0016,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI31614

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31614.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31614.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31614.sdf

Formula	C₉H₁₀O₄
MW	182.18
InChIKey	PTHLEKANMPKYDB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.14
logP	1.3961
PSA	77.76
MR	47.5125
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.94832
PM7_Total_Energy_ev	-2421.86399
PM7_Electronic_Energy_ev	-12705.50225
PM7_Dipole_Debye	4.09564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.668
PM7_LUMO_Energy_ev	-0.297
PM7_COSMO_Area_square_ang	204.38
PM7_COSMO_Volue_cubic_ang	209.09
PM7_Electron_Affinity_ev	0.297
PM7_Ionization_Energy_ev	9.668
PM7_Energy_Gap_ev	9.371
PM7_Global_Hardness_ev	4.6855
PM7_Global_Softness_ev	0.21342439440828087
PM7_Chemical_Potential_ev	-4.9825
PM7_Electronigativity_ev	4.9825
PM7_Back_Donation_Energy_ev	-1.171375
PM7_Electrophilicity_ev	2.64916297620318
OPENEYE_Name	1-(2,4,6-trihydroxyphenyl)propan-1-one
SMILES	c1c(cc(c(c1O)C(=O)CC)O)O
Canonical_SMILES	CCC(=O)c1c(O)cc(cc1O)O
InChI	1/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3
InChI_3D	1S/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3
AuxInfo	1/0/N:8,9,1,2,4,7,5,6,3,11,10,12,13/E:(3,4)(7,8)(12,13)/rA:23nCCCCCCCCCOOOOHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s3;;s7s8;d7;s4;s5;s6;s1;s2;s8;s8;s8;s9;s9;s11;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;2.7379,2.9972,0;1.7379,3.0001,0;2.5995,1.4976,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;2.7365,2.4972,0;2.7394,3.4972,0;3.2379,2.9957,0;1.7394,3.5001,0;1.2379,3.0016,0;-1.7321,-.5038,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI31614
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31614.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31614.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031500-0000031749/ChEBI31614.sdf