CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192968 (106448)

Formula C₉H₁₀O₂

MW 150.18

InChIKey KDUWXMIHHIVXER-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 1.63

logP 1.9849

PSA 37.3

MR 43.4665

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.36427

PM7_Total_Energy_ev -1830.98726

PM7_Electronic_Energy_ev -9311.42351

PM7_Dipole_Debye 4.10343

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.591

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 185.13

PM7_COSMO_Volue_cubic_ang 186.83

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 9.591

PM7_Energy_Gap_ev 9.071

PM7_Global_Hardness_ev 4.5355

PM7_Global_Softness_ev 0.22048285745783266

PM7_Chemical_Potential_ev -5.0555

PM7_Electronigativity_ev 5.0555

PM7_Back_Donation_Energy_ev -1.133875

PM7_Electrophilicity_ev 2.817559282328299

OPENEYE_Name 1-(2-hydroxyphenyl)propan-1-one

SMILES c1ccc(c(c1)C(=O)CC)O

Canonical_SMILES CCC(=O)c1ccccc1O

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

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

AuxInfo 1/0/N:8,9,1,2,3,4,5,7,6,10,11/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;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;1.735,2.0001,0;2.7379,2.9972,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-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;-.433,3.2604,0;

Duplicates ChEBI192968

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192968.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192968.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192968.sdf

Formula	C₉H₁₀O₂
MW	150.18
InChIKey	KDUWXMIHHIVXER-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	1.63
logP	1.9849
PSA	37.3
MR	43.4665
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.36427
PM7_Total_Energy_ev	-1830.98726
PM7_Electronic_Energy_ev	-9311.42351
PM7_Dipole_Debye	4.10343
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.591
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	185.13
PM7_COSMO_Volue_cubic_ang	186.83
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	9.591
PM7_Energy_Gap_ev	9.071
PM7_Global_Hardness_ev	4.5355
PM7_Global_Softness_ev	0.22048285745783266
PM7_Chemical_Potential_ev	-5.0555
PM7_Electronigativity_ev	5.0555
PM7_Back_Donation_Energy_ev	-1.133875
PM7_Electrophilicity_ev	2.817559282328299
OPENEYE_Name	1-(2-hydroxyphenyl)propan-1-one
SMILES	c1ccc(c(c1)C(=O)CC)O
Canonical_SMILES	CCC(=O)c1ccccc1O
InChI	1/C9H10O2/c1-2-8(10)7-5-3-4-6-9(7)11/h3-6,11H,2H2,1H3
InChI_3D	1S/C9H10O2/c1-2-8(10)7-5-3-4-6-9(7)11/h3-6,11H,2H2,1H3
AuxInfo	1/0/N:8,9,1,2,3,4,5,7,6,10,11/rA:21nCCCCCCCCCOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;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;1.735,2.0001,0;2.7379,2.9972,0;1.7379,3.0001,0;2.5995,1.4976,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-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;-.433,3.2604,0;
Duplicates	ChEBI192968
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192968.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192968.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192968.sdf