CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179250 (95263)

Formula C₉H₁₂O₂

MW 152.19

InChIKey HTOZHTBIOGGHDJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.06

logP 2.6525

PSA 30.21

MR 43.3235

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.37219

PM7_Total_Energy_ev -1857.36244

PM7_Electronic_Energy_ev -9411.97908

PM7_Dipole_Debye 3.20288

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.798

PM7_LUMO_Energy_ev -0.602

PM7_COSMO_Area_square_ang 201.9

PM7_COSMO_Volue_cubic_ang 200.78

PM7_Electron_Affinity_ev 0.602

PM7_Ionization_Energy_ev 9.798

PM7_Energy_Gap_ev 9.196

PM7_Global_Hardness_ev 4.598

PM7_Global_Softness_ev 0.21748586341887777

PM7_Chemical_Potential_ev -5.2

PM7_Electronigativity_ev 5.2

PM7_Back_Donation_Energy_ev -1.1495

PM7_Electrophilicity_ev 2.9404088734232277

OPENEYE_Name 1-(2-furyl)pentan-1-one

SMILES c1cc(oc1)C(=O)CCCC

Canonical_SMILES CCCCC(=O)c1ccco1

InChI 1/C9H12O2/c1-2-3-5-8(10)9-6-4-7-11-9/h4,6-7H,2-3,5H2,1H3

InChI_3D 1S/C9H12O2/c1-2-3-5-8(10)9-6-4-7-11-9/h4,6-7H,2-3,5H2,1H3

AuxInfo 1/0/N:6,8,9,1,7,2,3,5,4,10,11/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:s1;d1;d2;s4;;s5;s6;s7s8;d5;s3s4;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;5.2336,-1.4212,0;3.007,.5893,0;4.4914,-.751,0;3.7492,-.0809,0;2.4741,2.2373,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;5.5687,-1.0501,0;4.8985,-1.7923,0;5.6047,-1.7563,0;3.3421,.9604,0;2.6719,.2182,0;4.1563,-1.1221,0;4.8265,-.3799,0;4.0843,.2902,0;3.4141,-.452,0;

Duplicates ChEBI179250

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179250.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179250.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179250.sdf

Formula	C₉H₁₂O₂
MW	152.19
InChIKey	HTOZHTBIOGGHDJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.06
logP	2.6525
PSA	30.21
MR	43.3235
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.37219
PM7_Total_Energy_ev	-1857.36244
PM7_Electronic_Energy_ev	-9411.97908
PM7_Dipole_Debye	3.20288
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.798
PM7_LUMO_Energy_ev	-0.602
PM7_COSMO_Area_square_ang	201.9
PM7_COSMO_Volue_cubic_ang	200.78
PM7_Electron_Affinity_ev	0.602
PM7_Ionization_Energy_ev	9.798
PM7_Energy_Gap_ev	9.196
PM7_Global_Hardness_ev	4.598
PM7_Global_Softness_ev	0.21748586341887777
PM7_Chemical_Potential_ev	-5.2
PM7_Electronigativity_ev	5.2
PM7_Back_Donation_Energy_ev	-1.1495
PM7_Electrophilicity_ev	2.9404088734232277
OPENEYE_Name	1-(2-furyl)pentan-1-one
SMILES	c1cc(oc1)C(=O)CCCC
Canonical_SMILES	CCCCC(=O)c1ccco1
InChI	1/C9H12O2/c1-2-3-5-8(10)9-6-4-7-11-9/h4,6-7H,2-3,5H2,1H3
InChI_3D	1S/C9H12O2/c1-2-3-5-8(10)9-6-4-7-11-9/h4,6-7H,2-3,5H2,1H3
AuxInfo	1/0/N:6,8,9,1,7,2,3,5,4,10,11/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:s1;d1;d2;s4;;s5;s6;s7s8;d5;s3s4;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;5.2336,-1.4212,0;3.007,.5893,0;4.4914,-.751,0;3.7492,-.0809,0;2.4741,2.2373,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;5.5687,-1.0501,0;4.8985,-1.7923,0;5.6047,-1.7563,0;3.3421,.9604,0;2.6719,.2182,0;4.1563,-1.1221,0;4.8265,-.3799,0;4.0843,.2902,0;3.4141,-.452,0;
Duplicates	ChEBI179250
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179250.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179250.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179250.sdf