CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194950 (108138)

Formula C₆H₈N₂O

MW 124.14

InChIKey UUVDJIWRSIJEBS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP 1.2536

PSA 48.14

MR 35.1334

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.56409

PM7_Total_Energy_ev -1512.07784

PM7_Electronic_Energy_ev -6919.16643

PM7_Dipole_Debye 2.8069

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.304

PM7_LUMO_Energy_ev -0.207

PM7_COSMO_Area_square_ang 159.1

PM7_COSMO_Volue_cubic_ang 150.88

PM7_Electron_Affinity_ev 0.207

PM7_Ionization_Energy_ev 8.304

PM7_Energy_Gap_ev 8.097

PM7_Global_Hardness_ev 4.0485

PM7_Global_Softness_ev 0.24700506360380386

PM7_Chemical_Potential_ev -4.2555

PM7_Electronigativity_ev 4.2555

PM7_Back_Donation_Energy_ev -1.012125

PM7_Electrophilicity_ev 2.2365419599851797

OPENEYE_Name 6-methoxypyridin-3-amine

SMILES c1cc(ncc1N)OC

Canonical_SMILES COc1ccc(cn1)N

InChI 1/C6H8N2O/c1-9-6-3-2-5(7)4-8-6/h2-4H,7H2,1H3

InChI_3D 1S/C6H8N2O/c1-9-6-3-2-5(7)4-8-6/h2-4H,7H2,1H3

AuxInfo 1/0/N:6,1,2,3,4,5,8,7,9/rA:17nCCCCCCNNOHHHHHHHH/rB:d1;;s1d3;s2;;s3d5;s4;s5s6;s1;s2;s3;s6;s6;s6;s8;s8;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-2.3886,3.3732,0;0,2.0104,0;1.7328,-.0038,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.1662,.2456,0;1.7321,-.5038,0;

Duplicates ChEBI194950

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194950.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194950.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194950.sdf

Formula	C₆H₈N₂O
MW	124.14
InChIKey	UUVDJIWRSIJEBS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	1.2536
PSA	48.14
MR	35.1334
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.56409
PM7_Total_Energy_ev	-1512.07784
PM7_Electronic_Energy_ev	-6919.16643
PM7_Dipole_Debye	2.8069
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.304
PM7_LUMO_Energy_ev	-0.207
PM7_COSMO_Area_square_ang	159.1
PM7_COSMO_Volue_cubic_ang	150.88
PM7_Electron_Affinity_ev	0.207
PM7_Ionization_Energy_ev	8.304
PM7_Energy_Gap_ev	8.097
PM7_Global_Hardness_ev	4.0485
PM7_Global_Softness_ev	0.24700506360380386
PM7_Chemical_Potential_ev	-4.2555
PM7_Electronigativity_ev	4.2555
PM7_Back_Donation_Energy_ev	-1.012125
PM7_Electrophilicity_ev	2.2365419599851797
OPENEYE_Name	6-methoxypyridin-3-amine
SMILES	c1cc(ncc1N)OC
Canonical_SMILES	COc1ccc(cn1)N
InChI	1/C6H8N2O/c1-9-6-3-2-5(7)4-8-6/h2-4H,7H2,1H3
InChI_3D	1S/C6H8N2O/c1-9-6-3-2-5(7)4-8-6/h2-4H,7H2,1H3
AuxInfo	1/0/N:6,1,2,3,4,5,8,7,9/rA:17nCCCCCCNNOHHHHHHHH/rB:d1;;s1d3;s2;;s3d5;s4;s5s6;s1;s2;s3;s6;s6;s6;s8;s8;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-2.3886,3.3732,0;0,2.0104,0;1.7328,-.0038,0;-2.3856,2.3732,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	ChEBI194950
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194950.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194950.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194950.sdf