CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32352 (10257)

Formula C₉H₁₀O₂

MW 150.18

InChIKey RARSHUDCJQSEFJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 1.9849

PSA 37.3

MR 43.4665

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.49035

PM7_Total_Energy_ev -1831.04838

PM7_Electronic_Energy_ev -9044.97698

PM7_Dipole_Debye 4.08323

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.618

PM7_LUMO_Energy_ev -0.532

PM7_COSMO_Area_square_ang 187.86

PM7_COSMO_Volue_cubic_ang 186.75

PM7_Electron_Affinity_ev 0.532

PM7_Ionization_Energy_ev 9.618

PM7_Energy_Gap_ev 9.086

PM7_Global_Hardness_ev 4.543

PM7_Global_Softness_ev 0.2201188641866608

PM7_Chemical_Potential_ev -5.075

PM7_Electronigativity_ev 5.075

PM7_Back_Donation_Energy_ev -1.13575

PM7_Electrophilicity_ev 2.834649460708783

OPENEYE_Name 1-(4-hydroxyphenyl)propan-1-one

SMILES c1cc(ccc1C(=O)CC)O

Canonical_SMILES CCC(=O)c1ccc(cc1)O

InChI 1/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3

InChI_3D 1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3

AuxInfo 1/0/N:8,9,1,2,3,4,5,6,7,11,10/E:(3,4)(5,6)/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7s8;d7;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;1.7321,-2,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9821,-1.567,0;1.4821,-2.433,0;2.1651,-2.25,0;1.116,-1.067,0;.616,-1.933,0;-.433,3.2604,0;

Duplicates ChEBI32352

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32352.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32352.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32352.sdf

Formula	C₉H₁₀O₂
MW	150.18
InChIKey	RARSHUDCJQSEFJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	1.9849
PSA	37.3
MR	43.4665
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.49035
PM7_Total_Energy_ev	-1831.04838
PM7_Electronic_Energy_ev	-9044.97698
PM7_Dipole_Debye	4.08323
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.618
PM7_LUMO_Energy_ev	-0.532
PM7_COSMO_Area_square_ang	187.86
PM7_COSMO_Volue_cubic_ang	186.75
PM7_Electron_Affinity_ev	0.532
PM7_Ionization_Energy_ev	9.618
PM7_Energy_Gap_ev	9.086
PM7_Global_Hardness_ev	4.543
PM7_Global_Softness_ev	0.2201188641866608
PM7_Chemical_Potential_ev	-5.075
PM7_Electronigativity_ev	5.075
PM7_Back_Donation_Energy_ev	-1.13575
PM7_Electrophilicity_ev	2.834649460708783
OPENEYE_Name	1-(4-hydroxyphenyl)propan-1-one
SMILES	c1cc(ccc1C(=O)CC)O
Canonical_SMILES	CCC(=O)c1ccc(cc1)O
InChI	1/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
InChI_3D	1S/C9H10O2/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
AuxInfo	1/0/N:8,9,1,2,3,4,5,6,7,11,10/E:(3,4)(5,6)/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s7s8;d7;s6;s1;s2;s3;s4;s8;s8;s8;s9;s9;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;1.7321,-2,0;.866,-1.5,0;-.866,-1.5,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9821,-1.567,0;1.4821,-2.433,0;2.1651,-2.25,0;1.116,-1.067,0;.616,-1.933,0;-.433,3.2604,0;
Duplicates	ChEBI32352
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32352.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32352.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032250-0000032499/ChEBI32352.sdf