CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179265 (95279)

Formula C₈H₁₀O₂

MW 138.17

InChIKey GGJUJWSDTDBTLX-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 3

Unbranched_Chain 2

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 0.89

logP 1.8012

PSA 30.21

MR 38.295

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -59.69709

PM7_Total_Energy_ev -1707.6335

PM7_Electronic_Energy_ev -8090.43403

PM7_Dipole_Debye 2.95825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev 0.469

PM7_COSMO_Area_square_ang 183.53

PM7_COSMO_Volue_cubic_ang 179.4

PM7_Electron_Affinity_ev -0.469

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 9.675

PM7_Global_Hardness_ev 4.8375

PM7_Global_Softness_ev 0.20671834625322996

PM7_Chemical_Potential_ev -4.3685

PM7_Electronigativity_ev 4.3685

PM7_Back_Donation_Energy_ev -1.209375

PM7_Electrophilicity_ev 1.9724849870801033

OPENEYE_Name 4-(2-furyl)butan-2-one

SMILES c1cc(oc1)CCC(=O)C

Canonical_SMILES CC(=O)CCc1ccco1

InChI 1/C8H10O2/c1-7(9)4-5-8-3-2-6-10-8/h2-3,6H,4-5H2,1H3

InChI_3D 1S/C8H10O2/c1-7(9)4-5-8-3-2-6-10-8/h2-3,6H,4-5H2,1H3

AuxInfo 1/0/N:6,1,2,8,7,3,5,4,9,10/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:s1;d1;d2;;s5;s4;s5s7;d5;s3s4;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.1678,1.8749,0;4.91,1.2047,0;2.2648,1.2595,0;3.2163,1.5672,0;4.377,2.8527,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;5.2451,1.5758,0;4.5749,.8336,0;5.2811,.8696,0;2.1109,1.7352,0;2.4186,.7837,0;3.3701,1.0914,0;3.0624,2.0429,0;

Duplicates ChEBI179265

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179265.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179265.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179265.sdf

Formula	C₈H₁₀O₂
MW	138.17
InChIKey	GGJUJWSDTDBTLX-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	3
Unbranched_Chain	2
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	0.89
logP	1.8012
PSA	30.21
MR	38.295
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-59.69709
PM7_Total_Energy_ev	-1707.6335
PM7_Electronic_Energy_ev	-8090.43403
PM7_Dipole_Debye	2.95825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	0.469
PM7_COSMO_Area_square_ang	183.53
PM7_COSMO_Volue_cubic_ang	179.4
PM7_Electron_Affinity_ev	-0.469
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	9.675
PM7_Global_Hardness_ev	4.8375
PM7_Global_Softness_ev	0.20671834625322996
PM7_Chemical_Potential_ev	-4.3685
PM7_Electronigativity_ev	4.3685
PM7_Back_Donation_Energy_ev	-1.209375
PM7_Electrophilicity_ev	1.9724849870801033
OPENEYE_Name	4-(2-furyl)butan-2-one
SMILES	c1cc(oc1)CCC(=O)C
Canonical_SMILES	CC(=O)CCc1ccco1
InChI	1/C8H10O2/c1-7(9)4-5-8-3-2-6-10-8/h2-3,6H,4-5H2,1H3
InChI_3D	1S/C8H10O2/c1-7(9)4-5-8-3-2-6-10-8/h2-3,6H,4-5H2,1H3
AuxInfo	1/0/N:6,1,2,8,7,3,5,4,9,10/rA:20nCCCCCCCCOOHHHHHHHHHH/rB:s1;d1;d2;;s5;s4;s5s7;d5;s3s4;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.1678,1.8749,0;4.91,1.2047,0;2.2648,1.2595,0;3.2163,1.5672,0;4.377,2.8527,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;5.2451,1.5758,0;4.5749,.8336,0;5.2811,.8696,0;2.1109,1.7352,0;2.4186,.7837,0;3.3701,1.0914,0;3.0624,2.0429,0;
Duplicates	ChEBI179265
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179265.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179265.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179265.sdf