CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180440_s0 (96289)

Formula C₉H₁₄O₂

MW 154.21

InChIKey MXZSZHJBUODOJK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 1

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 2.7

logP 2.0483

PSA 26.3

MR 44.074

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.12193

PM7_Total_Energy_ev -1884.9183

PM7_Electronic_Energy_ev -9822.91284

PM7_Dipole_Debye 5.05235

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.705

PM7_LUMO_Energy_ev -0.581

PM7_COSMO_Area_square_ang 207.67

PM7_COSMO_Volue_cubic_ang 204.75

PM7_Electron_Affinity_ev 0.581

PM7_Ionization_Energy_ev 10.705

PM7_Energy_Gap_ev 10.124

PM7_Global_Hardness_ev 5.062

PM7_Global_Softness_ev 0.19755037534571315

PM7_Chemical_Potential_ev -5.643

PM7_Electronigativity_ev 5.643

PM7_Back_Donation_Energy_ev -1.2655

PM7_Electrophilicity_ev 3.145342651126037

OPENEYE_Name (2~{S})-2-pentyl-2~{H}-furan-5-one

SMILES C1=CC(OC1=O)CCCCC

Canonical_SMILES CCCCC[C@@H]1OC(=O)C=C1

InChI 1/C9H14O2/c1-2-3-4-5-8-6-7-9(10)11-8/h6-8H,2-5H2,1H3

InChI_3D 1S/C9H14O2/c1-2-3-4-5-8-6-7-9(10)11-8/h6-8H,2-5H2,1H3/t8-/m0/s1

AuxInfo 1/0/N:5,7,9,8,6,2,1,4,3,10,11/rA:25cCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;s4;s5;s6;s7s8;d3;s3s4;s1;s2;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.8179,5.2793,0;1.8142,1.8173,0;3.317,4.4138,0;2.3151,2.6828,0;2.8161,3.5483,0;-1.2577,1.2604,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;1.7697,.7476,0;4.2507,5.0288,0;3.3852,5.5297,0;4.0684,5.712,0;2.247,1.5668,0;1.3815,2.0678,0;2.8842,4.6642,0;3.7497,4.1633,0;2.7479,2.4323,0;1.8824,2.9332,0;2.3833,3.7987,0;3.2488,3.2978,0;

Duplicates ChEBI180440_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180440_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180440_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180440_s0.sdf

Formula	C₉H₁₄O₂
MW	154.21
InChIKey	MXZSZHJBUODOJK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	1
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	2.7
logP	2.0483
PSA	26.3
MR	44.074
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.12193
PM7_Total_Energy_ev	-1884.9183
PM7_Electronic_Energy_ev	-9822.91284
PM7_Dipole_Debye	5.05235
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.705
PM7_LUMO_Energy_ev	-0.581
PM7_COSMO_Area_square_ang	207.67
PM7_COSMO_Volue_cubic_ang	204.75
PM7_Electron_Affinity_ev	0.581
PM7_Ionization_Energy_ev	10.705
PM7_Energy_Gap_ev	10.124
PM7_Global_Hardness_ev	5.062
PM7_Global_Softness_ev	0.19755037534571315
PM7_Chemical_Potential_ev	-5.643
PM7_Electronigativity_ev	5.643
PM7_Back_Donation_Energy_ev	-1.2655
PM7_Electrophilicity_ev	3.145342651126037
OPENEYE_Name	(2~{S})-2-pentyl-2~{H}-furan-5-one
SMILES	C1=CC(OC1=O)CCCCC
Canonical_SMILES	CCCCC[C@@H]1OC(=O)C=C1
InChI	1/C9H14O2/c1-2-3-4-5-8-6-7-9(10)11-8/h6-8H,2-5H2,1H3
InChI_3D	1S/C9H14O2/c1-2-3-4-5-8-6-7-9(10)11-8/h6-8H,2-5H2,1H3/t8-/m0/s1
AuxInfo	1/0/N:5,7,9,8,6,2,1,4,3,10,11/rA:25cCCCCCCCCCOOHHHHHHHHHHHHHH/rB:d1;s1;s2;;s4;s5;s6;s7s8;d3;s3s4;s1;s2;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.8179,5.2793,0;1.8142,1.8173,0;3.317,4.4138,0;2.3151,2.6828,0;2.8161,3.5483,0;-1.2577,1.2604,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;1.7697,.7476,0;4.2507,5.0288,0;3.3852,5.5297,0;4.0684,5.712,0;2.247,1.5668,0;1.3815,2.0678,0;2.8842,4.6642,0;3.7497,4.1633,0;2.7479,2.4323,0;1.8824,2.9332,0;2.3833,3.7987,0;3.2488,3.2978,0;
Duplicates	ChEBI180440_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180440_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180440_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180440_s0.sdf