CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194864 (108051)

Formula C₆H₈N₂O

MW 124.14

InChIKey YXFAOWYMDGUFIQ-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 -6.24392

PM7_Total_Energy_ev -1512.0976

PM7_Electronic_Energy_ev -7021.86852

PM7_Dipole_Debye 1.994

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.314

PM7_LUMO_Energy_ev -0.021

PM7_COSMO_Area_square_ang 157.6

PM7_COSMO_Volue_cubic_ang 149.12

PM7_Electron_Affinity_ev 0.021

PM7_Ionization_Energy_ev 8.314

PM7_Energy_Gap_ev 8.293

PM7_Global_Hardness_ev 4.1465

PM7_Global_Softness_ev 0.2411672494875196

PM7_Chemical_Potential_ev -4.1675

PM7_Electronigativity_ev 4.1675

PM7_Back_Donation_Energy_ev -1.036625

PM7_Electrophilicity_ev 2.094303177378512

OPENEYE_Name 2-methoxypyridin-3-amine

SMILES c1cc(c(nc1)OC)N

Canonical_SMILES COc1ncccc1N

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

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

AuxInfo 1/0/N:6,1,2,3,4,5,8,7,9/rA:17nCCCCCCNNOHHHHHHHH/rB:d1;s1;s2;d4;;d3s5;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;1.7379,3.0001,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;2.1662,.2456,0;1.7321,-.5038,0;

Duplicates ChEBI194864

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194864.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194864.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194864.sdf

Formula	C₆H₈N₂O
MW	124.14
InChIKey	YXFAOWYMDGUFIQ-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	-6.24392
PM7_Total_Energy_ev	-1512.0976
PM7_Electronic_Energy_ev	-7021.86852
PM7_Dipole_Debye	1.994
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.314
PM7_LUMO_Energy_ev	-0.021
PM7_COSMO_Area_square_ang	157.6
PM7_COSMO_Volue_cubic_ang	149.12
PM7_Electron_Affinity_ev	0.021
PM7_Ionization_Energy_ev	8.314
PM7_Energy_Gap_ev	8.293
PM7_Global_Hardness_ev	4.1465
PM7_Global_Softness_ev	0.2411672494875196
PM7_Chemical_Potential_ev	-4.1675
PM7_Electronigativity_ev	4.1675
PM7_Back_Donation_Energy_ev	-1.036625
PM7_Electrophilicity_ev	2.094303177378512
OPENEYE_Name	2-methoxypyridin-3-amine
SMILES	c1cc(c(nc1)OC)N
Canonical_SMILES	COc1ncccc1N
InChI	1/C6H8N2O/c1-9-6-5(7)3-2-4-8-6/h2-4H,7H2,1H3
InChI_3D	1S/C6H8N2O/c1-9-6-5(7)3-2-4-8-6/h2-4H,7H2,1H3
AuxInfo	1/0/N:6,1,2,3,4,5,8,7,9/rA:17nCCCCCCNNOHHHHHHHH/rB:d1;s1;s2;d4;;d3s5;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;1.7379,3.0001,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;2.1662,.2456,0;1.7321,-.5038,0;
Duplicates	ChEBI194864
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194864.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194864.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194864.sdf