CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183687 (98471)

Formula C₉H₁₀O₃

MW 166.18

InChIKey VUPORCYUDRXENX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.45

logP 1.8315

PSA 47.28

MR 43.5235

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.29448

PM7_Total_Energy_ev -2125.55427

PM7_Electronic_Energy_ev -10548.57678

PM7_Dipole_Debye 0.77025

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.871

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 205.25

PM7_COSMO_Volue_cubic_ang 205.02

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 9.871

PM7_Energy_Gap_ev 9.171

PM7_Global_Hardness_ev 4.5855

PM7_Global_Softness_ev 0.2180787264202377

PM7_Chemical_Potential_ev -5.2855

PM7_Electronigativity_ev 5.2855

PM7_Back_Donation_Energy_ev -1.146375

PM7_Electrophilicity_ev 3.0461792879729583

OPENEYE_Name 1-(2-furyl)pentane-1,4-dione

SMILES c1cc(oc1)C(=O)CCC(=O)C

Canonical_SMILES CC(=O)CCC(=O)c1ccco1

InChI 1/C9H10O3/c1-7(10)4-5-8(11)9-3-2-6-12-9/h2-3,6H,4-5H2,1H3

InChI_3D 1S/C9H10O3/c1-7(10)4-5-8(11)9-3-2-6-12-9/h2-3,6H,4-5H2,1H3

AuxInfo 1/0/N:7,1,2,9,8,3,6,5,4,11,10,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:s1;d1;d2;s4;;s6;s5;s6s8;d5;d6;s3s4;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.8926,4.193,0;2.1504,4.8632,0;2.4741,2.2373,0;2.6834,3.2152,0;3.007,.5893,0;3.8441,4.5007,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.4855,5.2343,0;1.8153,4.4921,0;1.7793,5.1983,0;2.963,2.1327,0;1.9851,2.342,0;2.1944,3.3198,0;3.1723,3.1106,0;

Duplicates ChEBI183687

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183687.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183687.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183687.sdf

Formula	C₉H₁₀O₃
MW	166.18
InChIKey	VUPORCYUDRXENX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.45
logP	1.8315
PSA	47.28
MR	43.5235
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.29448
PM7_Total_Energy_ev	-2125.55427
PM7_Electronic_Energy_ev	-10548.57678
PM7_Dipole_Debye	0.77025
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.871
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	205.25
PM7_COSMO_Volue_cubic_ang	205.02
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	9.871
PM7_Energy_Gap_ev	9.171
PM7_Global_Hardness_ev	4.5855
PM7_Global_Softness_ev	0.2180787264202377
PM7_Chemical_Potential_ev	-5.2855
PM7_Electronigativity_ev	5.2855
PM7_Back_Donation_Energy_ev	-1.146375
PM7_Electrophilicity_ev	3.0461792879729583
OPENEYE_Name	1-(2-furyl)pentane-1,4-dione
SMILES	c1cc(oc1)C(=O)CCC(=O)C
Canonical_SMILES	CC(=O)CCC(=O)c1ccco1
InChI	1/C9H10O3/c1-7(10)4-5-8(11)9-3-2-6-12-9/h2-3,6H,4-5H2,1H3
InChI_3D	1S/C9H10O3/c1-7(10)4-5-8(11)9-3-2-6-12-9/h2-3,6H,4-5H2,1H3
AuxInfo	1/0/N:7,1,2,9,8,3,6,5,4,11,10,12/rA:22nCCCCCCCCCOOOHHHHHHHHHH/rB:s1;d1;d2;s4;;s6;s5;s6s8;d5;d6;s3s4;s1;s2;s3;s7;s7;s7;s8;s8;s9;s9;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.8926,4.193,0;2.1504,4.8632,0;2.4741,2.2373,0;2.6834,3.2152,0;3.007,.5893,0;3.8441,4.5007,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;2.4855,5.2343,0;1.8153,4.4921,0;1.7793,5.1983,0;2.963,2.1327,0;1.9851,2.342,0;2.1944,3.3198,0;3.1723,3.1106,0;
Duplicates	ChEBI183687
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183687.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183687.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183687.sdf