CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180398 (96252)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey XUCQQLCBOJJVRF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

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 1.6

logP 2.3574

PSA 30.21

MR 47.435

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.52814

PM7_Total_Energy_ev -1979.62551

PM7_Electronic_Energy_ev -10290.14437

PM7_Dipole_Debye 2.68194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev -0.263

PM7_COSMO_Area_square_ang 213.41

PM7_COSMO_Volue_cubic_ang 217.18

PM7_Electron_Affinity_ev 0.263

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 9.1

PM7_Global_Hardness_ev 4.55

PM7_Global_Softness_ev 0.21978021978021978

PM7_Chemical_Potential_ev -4.813

PM7_Electronigativity_ev 4.813

PM7_Back_Donation_Energy_ev -1.1375

PM7_Electrophilicity_ev 2.545600989010989

OPENEYE_Name 5-(3-furyl)-2-methyl-pent-1-en-3-one

SMILES c1cocc1CCC(=O)C(=C)C

Canonical_SMILES CC(=C)C(=O)CCc1cocc1

InChI 1/C10H12O2/c1-8(2)10(11)4-3-9-5-6-12-7-9/h5-7H,1,3-4H2,2H3

InChI_3D 1S/C10H12O2/c1-8(2)10(11)4-3-9-5-6-12-7-9/h5-7H,1,3-4H2,2H3

AuxInfo 1/0/N:5,8,9,10,1,2,3,6,4,7,11,12/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s6;s6;s4;s7s9;d7;s2s3;s1;s2;s3;s5;s5;s8;s8;s8;s9;s9;s10;s10;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.3594,-3.4456,0;2.3541,-3.3422,0;2.7619,-2.4292,0;2.9409,-4.152,0;1.5883,-.8097,0;2.1751,-1.6195,0;3.7566,-2.3258,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.1555,-3.9021,0;1.066,-3.0407,0;3.3458,-3.8586,0;2.536,-4.4454,0;3.2343,-4.5568,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.7703,-1.9129,0;2.58,-1.326,0;

Duplicates ChEBI180398

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180398.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180398.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180398.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	XUCQQLCBOJJVRF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
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	1.6
logP	2.3574
PSA	30.21
MR	47.435
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.52814
PM7_Total_Energy_ev	-1979.62551
PM7_Electronic_Energy_ev	-10290.14437
PM7_Dipole_Debye	2.68194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	-0.263
PM7_COSMO_Area_square_ang	213.41
PM7_COSMO_Volue_cubic_ang	217.18
PM7_Electron_Affinity_ev	0.263
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	9.1
PM7_Global_Hardness_ev	4.55
PM7_Global_Softness_ev	0.21978021978021978
PM7_Chemical_Potential_ev	-4.813
PM7_Electronigativity_ev	4.813
PM7_Back_Donation_Energy_ev	-1.1375
PM7_Electrophilicity_ev	2.545600989010989
OPENEYE_Name	5-(3-furyl)-2-methyl-pent-1-en-3-one
SMILES	c1cocc1CCC(=O)C(=C)C
Canonical_SMILES	CC(=C)C(=O)CCc1cocc1
InChI	1/C10H12O2/c1-8(2)10(11)4-3-9-5-6-12-7-9/h5-7H,1,3-4H2,2H3
InChI_3D	1S/C10H12O2/c1-8(2)10(11)4-3-9-5-6-12-7-9/h5-7H,1,3-4H2,2H3
AuxInfo	1/0/N:5,8,9,10,1,2,3,6,4,7,11,12/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s1d3;;d5;s6;s6;s4;s7s9;d7;s2s3;s1;s2;s3;s5;s5;s8;s8;s8;s9;s9;s10;s10;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.3594,-3.4456,0;2.3541,-3.3422,0;2.7619,-2.4292,0;2.9409,-4.152,0;1.5883,-.8097,0;2.1751,-1.6195,0;3.7566,-2.3258,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.1555,-3.9021,0;1.066,-3.0407,0;3.3458,-3.8586,0;2.536,-4.4454,0;3.2343,-4.5568,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.7703,-1.9129,0;2.58,-1.326,0;
Duplicates	ChEBI180398
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180398.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180398.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180398.sdf