CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194968_p7 (108159)

Formula C₆H₁₀NO

MW 112.15

InChIKey JBJAKJOQAZHEJQ-JZEYAIOPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 18

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 0.3299

PSA 40.78

MR 32.6051

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.77352

PM7_Total_Energy_ev -1346.15449

PM7_Electronic_Energy_ev -6276.65217

PM7_Dipole_Debye 9.76371

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.02

PM7_LUMO_Energy_ev -4.051

PM7_COSMO_Area_square_ang 154.36

PM7_COSMO_Volue_cubic_ang 148.68

PM7_Electron_Affinity_ev 4.051

PM7_Ionization_Energy_ev 13.02

PM7_Energy_Gap_ev 8.969

PM7_Global_Hardness_ev 4.4845

PM7_Global_Softness_ev 0.2229902999219534

PM7_Chemical_Potential_ev -8.5355

PM7_Electronigativity_ev 8.5355

PM7_Back_Donation_Energy_ev -1.121125

PM7_Electrophilicity_ev 8.122952419444754

OPENEYE_Name (2-methyl-3-furyl)methylammonium

SMILES c1coc(c1C[NH3+])C

Canonical_SMILES Cc1occc1C[NH3+]

InChI 1/C6H9NO/c1-5-6(4-7)2-3-8-5/h2-3H,4,7H2,1H3/p+1/fC6H10NO/h7H/q+1

InChI_3D 1S/C6H9NO/c1-5-6(4-7)2-3-8-5/h2-3H,4,7H2,1H3/p+1

AuxInfo 1/1/N:5,1,2,6,4,3,7,8/F:m/rA:18nCCCCCCN+OHHHHHHHHHH/rB:d1;s1;d3;s4;s3;s6;s2s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s7;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;1.5883,-.8097,0;2.1751,-1.6195,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;1.1834,-1.1031,0;1.9932,-.5163,0;2.58,-1.326,0;1.7703,-1.9129,0;2.4685,-2.0243,0;

Duplicates ChEBI194968_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194968_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194968_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194968_p7.sdf

Formula	C₆H₁₀NO
MW	112.15
InChIKey	JBJAKJOQAZHEJQ-JZEYAIOPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	18
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	0.3299
PSA	40.78
MR	32.6051
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.77352
PM7_Total_Energy_ev	-1346.15449
PM7_Electronic_Energy_ev	-6276.65217
PM7_Dipole_Debye	9.76371
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.02
PM7_LUMO_Energy_ev	-4.051
PM7_COSMO_Area_square_ang	154.36
PM7_COSMO_Volue_cubic_ang	148.68
PM7_Electron_Affinity_ev	4.051
PM7_Ionization_Energy_ev	13.02
PM7_Energy_Gap_ev	8.969
PM7_Global_Hardness_ev	4.4845
PM7_Global_Softness_ev	0.2229902999219534
PM7_Chemical_Potential_ev	-8.5355
PM7_Electronigativity_ev	8.5355
PM7_Back_Donation_Energy_ev	-1.121125
PM7_Electrophilicity_ev	8.122952419444754
OPENEYE_Name	(2-methyl-3-furyl)methylammonium
SMILES	c1coc(c1C[NH3+])C
Canonical_SMILES	Cc1occc1C[NH3+]
InChI	1/C6H9NO/c1-5-6(4-7)2-3-8-5/h2-3H,4,7H2,1H3/p+1/fC6H10NO/h7H/q+1
InChI_3D	1S/C6H9NO/c1-5-6(4-7)2-3-8-5/h2-3H,4,7H2,1H3/p+1
AuxInfo	1/1/N:5,1,2,6,4,3,7,8/F:m/rA:18nCCCCCCN+OHHHHHHHHHH/rB:d1;s1;d3;s4;s3;s6;s2s4;s1;s2;s5;s5;s5;s6;s6;s7;s7;s7;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;1.5883,-.8097,0;2.1751,-1.6195,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;1.1834,-1.1031,0;1.9932,-.5163,0;2.58,-1.326,0;1.7703,-1.9129,0;2.4685,-2.0243,0;
Duplicates	ChEBI194968_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194968_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194968_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194968_p7.sdf