CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189311 (103558)

Formula C₇H₁₀O

MW 110.16

InChIKey NJXZFRUNHWKHEC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

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 1.69

logP 2.2048

PSA 13.14

MR 33.606

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.90733

PM7_Total_Energy_ev -1289.91448

PM7_Electronic_Energy_ev -5996.42501

PM7_Dipole_Debye 0.30861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.525

PM7_LUMO_Energy_ev 0.869

PM7_COSMO_Area_square_ang 158.66

PM7_COSMO_Volue_cubic_ang 150.36

PM7_Electron_Affinity_ev -0.869

PM7_Ionization_Energy_ev 8.525

PM7_Energy_Gap_ev 9.394

PM7_Global_Hardness_ev 4.697

PM7_Global_Softness_ev 0.21290185224611455

PM7_Chemical_Potential_ev -3.828

PM7_Electronigativity_ev 3.828

PM7_Back_Donation_Energy_ev -1.17425

PM7_Electrophilicity_ev 1.559887587822014

OPENEYE_Name 2,3,5-trimethylfuran

SMILES c1c(c(oc1C)C)C

Canonical_SMILES Cc1oc(c(c1)C)C

InChI 1/C7H10O/c1-5-4-6(2)8-7(5)3/h4H,1-3H3

InChI_3D 1S/C7H10O/c1-5-4-6(2)8-7(5)3/h4H,1-3H3

AuxInfo 1/0/N:5,6,7,1,2,3,4,8/rA:18nCCCCCCCOHHHHHHHHHH/rB:s1;d1;d2;s2;s3;s4;s3s4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;

Duplicates ChEBI189311

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189311.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189311.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189311.sdf

Formula	C₇H₁₀O
MW	110.16
InChIKey	NJXZFRUNHWKHEC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
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	1.69
logP	2.2048
PSA	13.14
MR	33.606
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.90733
PM7_Total_Energy_ev	-1289.91448
PM7_Electronic_Energy_ev	-5996.42501
PM7_Dipole_Debye	0.30861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.525
PM7_LUMO_Energy_ev	0.869
PM7_COSMO_Area_square_ang	158.66
PM7_COSMO_Volue_cubic_ang	150.36
PM7_Electron_Affinity_ev	-0.869
PM7_Ionization_Energy_ev	8.525
PM7_Energy_Gap_ev	9.394
PM7_Global_Hardness_ev	4.697
PM7_Global_Softness_ev	0.21290185224611455
PM7_Chemical_Potential_ev	-3.828
PM7_Electronigativity_ev	3.828
PM7_Back_Donation_Energy_ev	-1.17425
PM7_Electrophilicity_ev	1.559887587822014
OPENEYE_Name	2,3,5-trimethylfuran
SMILES	c1c(c(oc1C)C)C
Canonical_SMILES	Cc1oc(c(c1)C)C
InChI	1/C7H10O/c1-5-4-6(2)8-7(5)3/h4H,1-3H3
InChI_3D	1S/C7H10O/c1-5-4-6(2)8-7(5)3/h4H,1-3H3
AuxInfo	1/0/N:5,6,7,1,2,3,4,8/rA:18nCCCCCCCOHHHHHHHHHH/rB:s1;d1;d2;s2;s3;s4;s3s4;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5008,1.5426,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;
Duplicates	ChEBI189311
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189311.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189311.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189311.sdf