CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182458 (97561)

Formula C₁₀H₁₂O₃

MW 180.2

InChIKey KLCSKEIAIWQUEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.19

logP 1.1296

PSA 57.53

MR 49.5943

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.04887

PM7_Total_Energy_ev -2276.28089

PM7_Electronic_Energy_ev -12324.80735

PM7_Dipole_Debye 3.92538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.404

PM7_LUMO_Energy_ev -0.444

PM7_COSMO_Area_square_ang 214.6

PM7_COSMO_Volue_cubic_ang 222.72

PM7_Electron_Affinity_ev 0.444

PM7_Ionization_Energy_ev 9.404

PM7_Energy_Gap_ev 8.96

PM7_Global_Hardness_ev 4.48

PM7_Global_Softness_ev 0.22321428571428573

PM7_Chemical_Potential_ev -4.924

PM7_Electronigativity_ev 4.924

PM7_Back_Donation_Energy_ev -1.12

PM7_Electrophilicity_ev 2.7060017857142857

OPENEYE_Name 1-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethanone

SMILES c1cc(c(cc1C(=O)C)CCO)O

Canonical_SMILES OCCc1cc(ccc1O)C(=O)C

InChI 1/C10H12O3/c1-7(12)8-2-3-10(13)9(6-8)4-5-11/h2-3,6,11,13H,4-5H2,1H3

InChI_3D 1S/C10H12O3/c1-7(12)8-2-3-10(13)9(6-8)4-5-11/h2-3,6,11,13H,4-5H2,1H3

AuxInfo 1/0/N:8,1,2,9,10,3,7,4,5,6,13,11,12/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s7;s5;s9;d7;s6;s10;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s12;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;1.735,2.0001,0;2.6025,2.4976,0;-.866,-1.5,0;0,3.0104,0;3.47,2.995,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;-.433,3.2604,0;3.4715,3.495,0;

Duplicates ChEBI182458

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182458.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182458.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182458.sdf

Formula	C₁₀H₁₂O₃
MW	180.2
InChIKey	KLCSKEIAIWQUEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.19
logP	1.1296
PSA	57.53
MR	49.5943
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.04887
PM7_Total_Energy_ev	-2276.28089
PM7_Electronic_Energy_ev	-12324.80735
PM7_Dipole_Debye	3.92538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.404
PM7_LUMO_Energy_ev	-0.444
PM7_COSMO_Area_square_ang	214.6
PM7_COSMO_Volue_cubic_ang	222.72
PM7_Electron_Affinity_ev	0.444
PM7_Ionization_Energy_ev	9.404
PM7_Energy_Gap_ev	8.96
PM7_Global_Hardness_ev	4.48
PM7_Global_Softness_ev	0.22321428571428573
PM7_Chemical_Potential_ev	-4.924
PM7_Electronigativity_ev	4.924
PM7_Back_Donation_Energy_ev	-1.12
PM7_Electrophilicity_ev	2.7060017857142857
OPENEYE_Name	1-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethanone
SMILES	c1cc(c(cc1C(=O)C)CCO)O
Canonical_SMILES	OCCc1cc(ccc1O)C(=O)C
InChI	1/C10H12O3/c1-7(12)8-2-3-10(13)9(6-8)4-5-11/h2-3,6,11,13H,4-5H2,1H3
InChI_3D	1S/C10H12O3/c1-7(12)8-2-3-10(13)9(6-8)4-5-11/h2-3,6,11,13H,4-5H2,1H3
AuxInfo	1/0/N:8,1,2,9,10,3,7,4,5,6,13,11,12/rA:25nCCCCCCCCCCOOOHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;s4;s7;s5;s9;d7;s6;s10;s1;s2;s3;s8;s8;s8;s9;s9;s10;s10;s12;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-1,0;.866,-1.5,0;1.735,2.0001,0;2.6025,2.4976,0;-.866,-1.5,0;0,3.0104,0;3.47,2.995,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.116,-1.067,0;1.299,-1.75,0;.616,-1.933,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;-.433,3.2604,0;3.4715,3.495,0;
Duplicates	ChEBI182458
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182458.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182458.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182250-0000182499/ChEBI182458.sdf