CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179527 (95501)

Formula C₆H₈O

MW 96.13

InChIKey RPCHNECSJGMRGP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 1.842

PSA 13.14

MR 28.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -17.70516

PM7_Total_Energy_ev -1139.47612

PM7_Electronic_Energy_ev -4779.66441

PM7_Dipole_Debye 0.54415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.222

PM7_LUMO_Energy_ev 0.578

PM7_COSMO_Area_square_ang 139.23

PM7_COSMO_Volue_cubic_ang 130.53

PM7_Electron_Affinity_ev -0.578

PM7_Ionization_Energy_ev 9.222

PM7_Energy_Gap_ev 9.8

PM7_Global_Hardness_ev 4.9

PM7_Global_Softness_ev 0.20408163265306123

PM7_Chemical_Potential_ev -4.322

PM7_Electronigativity_ev 4.322

PM7_Back_Donation_Energy_ev -1.225

PM7_Electrophilicity_ev 1.9060902040816325

OPENEYE_Name 3-ethylfuran

SMILES c1cocc1CC

Canonical_SMILES CCc1cocc1

InChI 1/C6H8O/c1-2-6-3-4-7-5-6/h3-5H,2H2,1H3

InChI_3D 1S/C6H8O/c1-2-6-3-4-7-5-6/h3-5H,2H2,1H3

AuxInfo 1/0/N:5,6,1,2,3,4,7/rA:15nCCCCCCOHHHHHHHH/rB:d1;;s1d3;;s4s5;s2s3;s1;s2;s3;s5;s5;s5;s6;s6;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.1751,-1.6195,0;1.5883,-.8097,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.58,-1.326,0;1.7703,-1.9129,0;2.4685,-2.0243,0;1.1834,-1.1031,0;1.9932,-.5163,0;

Duplicates ChEBI179527

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179527.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179527.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179527.sdf

Formula	C₆H₈O
MW	96.13
InChIKey	RPCHNECSJGMRGP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	1.842
PSA	13.14
MR	28.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-17.70516
PM7_Total_Energy_ev	-1139.47612
PM7_Electronic_Energy_ev	-4779.66441
PM7_Dipole_Debye	0.54415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.222
PM7_LUMO_Energy_ev	0.578
PM7_COSMO_Area_square_ang	139.23
PM7_COSMO_Volue_cubic_ang	130.53
PM7_Electron_Affinity_ev	-0.578
PM7_Ionization_Energy_ev	9.222
PM7_Energy_Gap_ev	9.8
PM7_Global_Hardness_ev	4.9
PM7_Global_Softness_ev	0.20408163265306123
PM7_Chemical_Potential_ev	-4.322
PM7_Electronigativity_ev	4.322
PM7_Back_Donation_Energy_ev	-1.225
PM7_Electrophilicity_ev	1.9060902040816325
OPENEYE_Name	3-ethylfuran
SMILES	c1cocc1CC
Canonical_SMILES	CCc1cocc1
InChI	1/C6H8O/c1-2-6-3-4-7-5-6/h3-5H,2H2,1H3
InChI_3D	1S/C6H8O/c1-2-6-3-4-7-5-6/h3-5H,2H2,1H3
AuxInfo	1/0/N:5,6,1,2,3,4,7/rA:15nCCCCCCOHHHHHHHH/rB:d1;;s1d3;;s4s5;s2s3;s1;s2;s3;s5;s5;s5;s6;s6;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;2.1751,-1.6195,0;1.5883,-.8097,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;2.58,-1.326,0;1.7703,-1.9129,0;2.4685,-2.0243,0;1.1834,-1.1031,0;1.9932,-.5163,0;
Duplicates	ChEBI179527
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179527.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179527.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179527.sdf