CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194968_p0 (108158)

Formula C₆H₉NO

MW 111.14

InChIKey JBJAKJOQAZHEJQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 1.747

PSA 39.16

MR 31.3474

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.87016

PM7_Total_Energy_ev -1339.23539

PM7_Electronic_Energy_ev -6082.62599

PM7_Dipole_Debye 2.12405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev 0.419

PM7_COSMO_Area_square_ang 151.52

PM7_COSMO_Volue_cubic_ang 146.27

PM7_Electron_Affinity_ev -0.419

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 9.507

PM7_Global_Hardness_ev 4.7535

PM7_Global_Softness_ev 0.2103713053539497

PM7_Chemical_Potential_ev -4.3345

PM7_Electronigativity_ev 4.3345

PM7_Back_Donation_Energy_ev -1.188375

PM7_Electrophilicity_ev 1.9762164983696224

OPENEYE_Name (2-methyl-3-furyl)methanamine

SMILES c1coc(c1CN)C

Canonical_SMILES Cc1occc1CN

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

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

AuxInfo 1/0/N:5,1,2,6,4,3,7,8/rA:17nCCCCCCNOHHHHHHHHH/rB:d1;s1;d3;s4;s3;s6;s2s4;s1;s2;s5;s5;s5;s6;s6;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;1.9932,-.5163,0;1.1834,-1.1031,0;2.6724,-1.5678,0;1.9712,-2.076,0;

Duplicates ChEBI194968_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194968_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194968_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194968_p0.sdf

Formula	C₆H₉NO
MW	111.14
InChIKey	JBJAKJOQAZHEJQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	1.747
PSA	39.16
MR	31.3474
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.87016
PM7_Total_Energy_ev	-1339.23539
PM7_Electronic_Energy_ev	-6082.62599
PM7_Dipole_Debye	2.12405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	0.419
PM7_COSMO_Area_square_ang	151.52
PM7_COSMO_Volue_cubic_ang	146.27
PM7_Electron_Affinity_ev	-0.419
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	9.507
PM7_Global_Hardness_ev	4.7535
PM7_Global_Softness_ev	0.2103713053539497
PM7_Chemical_Potential_ev	-4.3345
PM7_Electronigativity_ev	4.3345
PM7_Back_Donation_Energy_ev	-1.188375
PM7_Electrophilicity_ev	1.9762164983696224
OPENEYE_Name	(2-methyl-3-furyl)methanamine
SMILES	c1coc(c1CN)C
Canonical_SMILES	Cc1occc1CN
InChI	1/C6H9NO/c1-5-6(4-7)2-3-8-5/h2-3H,4,7H2,1H3
InChI_3D	1S/C6H9NO/c1-5-6(4-7)2-3-8-5/h2-3H,4,7H2,1H3
AuxInfo	1/0/N:5,1,2,6,4,3,7,8/rA:17nCCCCCCNOHHHHHHHHH/rB:d1;s1;d3;s4;s3;s6;s2s4;s1;s2;s5;s5;s5;s6;s6;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;1.9932,-.5163,0;1.1834,-1.1031,0;2.6724,-1.5678,0;1.9712,-2.076,0;
Duplicates	ChEBI194968_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194968_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194968_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194968_p0.sdf