CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI425902 (108741)

Formula C₉H₁₀O

MW 134.18

InChIKey KRIOVPPHQSLHCZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.2793

PSA 17.07

MR 41.4435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.34328

PM7_Total_Energy_ev -1535.59004

PM7_Electronic_Energy_ev -7587.0316

PM7_Dipole_Debye 3.03273

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.058

PM7_LUMO_Energy_ev -0.581

PM7_COSMO_Area_square_ang 178.28

PM7_COSMO_Volue_cubic_ang 175.89

PM7_Electron_Affinity_ev 0.581

PM7_Ionization_Energy_ev 10.058

PM7_Energy_Gap_ev 9.477

PM7_Global_Hardness_ev 4.7385

PM7_Global_Softness_ev 0.21103724807428512

PM7_Chemical_Potential_ev -5.3195

PM7_Electronigativity_ev 5.3195

PM7_Back_Donation_Energy_ev -1.184625

PM7_Electrophilicity_ev 2.985868972248602

OPENEYE_Name 1-phenylpropan-1-one

SMILES c1ccc(cc1)C(=O)CC

Canonical_SMILES CCC(=O)c1ccccc1

InChI 1/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

InChI_3D 1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

AuxInfo 1/0/N:8,9,1,2,3,4,5,6,7,10/E:(4,5)(6,7)/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7s8;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1.7321,4.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.1651,4.2604,0;-1.116,3.0774,0;-.616,3.9434,0;

Duplicates ChEBI425902

mol2_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000425750-0000425999/ChEBI425902.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000425750-0000425999/ChEBI425902.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000425750-0000425999/ChEBI425902.sdf

Formula	C₉H₁₀O
MW	134.18
InChIKey	KRIOVPPHQSLHCZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.2793
PSA	17.07
MR	41.4435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.34328
PM7_Total_Energy_ev	-1535.59004
PM7_Electronic_Energy_ev	-7587.0316
PM7_Dipole_Debye	3.03273
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.058
PM7_LUMO_Energy_ev	-0.581
PM7_COSMO_Area_square_ang	178.28
PM7_COSMO_Volue_cubic_ang	175.89
PM7_Electron_Affinity_ev	0.581
PM7_Ionization_Energy_ev	10.058
PM7_Energy_Gap_ev	9.477
PM7_Global_Hardness_ev	4.7385
PM7_Global_Softness_ev	0.21103724807428512
PM7_Chemical_Potential_ev	-5.3195
PM7_Electronigativity_ev	5.3195
PM7_Back_Donation_Energy_ev	-1.184625
PM7_Electrophilicity_ev	2.985868972248602
OPENEYE_Name	1-phenylpropan-1-one
SMILES	c1ccc(cc1)C(=O)CC
Canonical_SMILES	CCC(=O)c1ccccc1
InChI	1/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChI_3D	1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
AuxInfo	1/0/N:8,9,1,2,3,4,5,6,7,10/E:(4,5)(6,7)/rA:20nCCCCCCCCCOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s7s8;d7;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;-1.7321,4.0104,0;-.866,3.5104,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.1651,4.2604,0;-1.116,3.0774,0;-.616,3.9434,0;
Duplicates	ChEBI425902
mol2_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000425750-0000425999/ChEBI425902.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000425750-0000425999/ChEBI425902.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000400000-0000449999/Compound-0000425750-0000425999/ChEBI425902.sdf