CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194981_p0 (108176)

Formula C₁₁H₁₂N₂O

MW 188.23

InChIKey UDZJNNURWGNFCN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 2.4519

PSA 38.06

MR 54.5137

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 32.41662

PM7_Total_Energy_ev -2179.1659

PM7_Electronic_Energy_ev -12376.59557

PM7_Dipole_Debye 2.21996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 231.47

PM7_COSMO_Volue_cubic_ang 234.43

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 8.285

PM7_Global_Hardness_ev 4.1425

PM7_Global_Softness_ev 0.24140012070006034

PM7_Chemical_Potential_ev -4.7975

PM7_Electronigativity_ev 4.7975

PM7_Back_Donation_Energy_ev -1.035625

PM7_Electrophilicity_ev 2.7780333433916717

OPENEYE_Name 1-[6-(2-furyl)-3-pyridyl]-~{N}-methyl-methanamine

SMILES c1cc(oc1)c2ccc(cn2)CNC

Canonical_SMILES CNCc1ccc(nc1)c1ccco1

InChI 1/C11H12N2O/c1-12-7-9-4-5-10(13-8-9)11-3-2-6-14-11/h2-6,8,12H,7H2,1H3

InChI_3D 1S/C11H12N2O/c1-12-7-9-4-5-10(13-8-9)11-3-2-6-14-11/h2-6,8,12H,7H2,1H3

AuxInfo 1/0/N:10,1,4,2,3,6,11,5,7,8,9,13,12,14/rA:26nCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;d4s8;;s7;s5d8;s10s11;s6s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s13;/rC:-3.3226,2.3323,0;;-.8675,.4975,0;-2.6492,1.591,0;.8675,1.5027,0;-2.8241,3.1992,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;2.5966,-1.505,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;-1.844,2.9988,0;-3.8197,2.2786,0;0,-.5,0;-1.3001,.2469,0;-2.7516,1.1016,0;1.3012,1.7514,0;-3.0296,3.655,0;3.0966,-1.5057,0;2.0966,-1.5043,0;2.5959,-2.005,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;

Duplicates ChEBI194981_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194981_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194981_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194981_p0.sdf

Formula	C₁₁H₁₂N₂O
MW	188.23
InChIKey	UDZJNNURWGNFCN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	2.4519
PSA	38.06
MR	54.5137
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	32.41662
PM7_Total_Energy_ev	-2179.1659
PM7_Electronic_Energy_ev	-12376.59557
PM7_Dipole_Debye	2.21996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	231.47
PM7_COSMO_Volue_cubic_ang	234.43
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	8.285
PM7_Global_Hardness_ev	4.1425
PM7_Global_Softness_ev	0.24140012070006034
PM7_Chemical_Potential_ev	-4.7975
PM7_Electronigativity_ev	4.7975
PM7_Back_Donation_Energy_ev	-1.035625
PM7_Electrophilicity_ev	2.7780333433916717
OPENEYE_Name	1-[6-(2-furyl)-3-pyridyl]-~{N}-methyl-methanamine
SMILES	c1cc(oc1)c2ccc(cn2)CNC
Canonical_SMILES	CNCc1ccc(nc1)c1ccco1
InChI	1/C11H12N2O/c1-12-7-9-4-5-10(13-8-9)11-3-2-6-14-11/h2-6,8,12H,7H2,1H3
InChI_3D	1S/C11H12N2O/c1-12-7-9-4-5-10(13-8-9)11-3-2-6-14-11/h2-6,8,12H,7H2,1H3
AuxInfo	1/0/N:10,1,4,2,3,6,11,5,7,8,9,13,12,14/rA:26nCCCCCCCCCCCNNOHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;d4s8;;s7;s5d8;s10s11;s6s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s13;/rC:-3.3226,2.3323,0;;-.8675,.4975,0;-2.6492,1.591,0;.8675,1.5027,0;-2.8241,3.1992,0;.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;2.5966,-1.505,0;1.7328,-.0038,0;0,2.0104,0;2.5981,-.505,0;-1.844,2.9988,0;-3.8197,2.2786,0;0,-.5,0;-1.3001,.2469,0;-2.7516,1.1016,0;1.3012,1.7514,0;-3.0296,3.655,0;3.0966,-1.5057,0;2.0966,-1.5043,0;2.5959,-2.005,0;1.9834,.4289,0;1.4822,-.4364,0;3.0315,-.2556,0;
Duplicates	ChEBI194981_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194981_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194981_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194981_p0.sdf