CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194981_p7 (108177)

Formula C₁₁H₁₃N₂O

MW 189.24

InChIKey UDZJNNURWGNFCN-UFWILIKQNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 3

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 1.25

logP 1.0348

PSA 42.64

MR 55.7714

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.10501

PM7_Total_Energy_ev -2186.12473

PM7_Electronic_Energy_ev -12669.46108

PM7_Dipole_Debye 16.43349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.709

PM7_LUMO_Energy_ev -4.465

PM7_COSMO_Area_square_ang 234.11

PM7_COSMO_Volue_cubic_ang 238.37

PM7_Electron_Affinity_ev 4.465

PM7_Ionization_Energy_ev 11.709

PM7_Energy_Gap_ev 7.244

PM7_Global_Hardness_ev 3.622

PM7_Global_Softness_ev 0.27609055770292656

PM7_Chemical_Potential_ev -8.087

PM7_Electronigativity_ev 8.087

PM7_Back_Donation_Energy_ev -0.9055

PM7_Electrophilicity_ev 9.028101739370513

OPENEYE_Name [6-(2-furyl)-3-pyridyl]methyl-methyl-ammonium

SMILES c1cc(oc1)c2ccc(cn2)C[NH2+]C

Canonical_SMILES C[NH2+]Cc1ccc(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/p+1/fC11H13N2O/h12H/q+1

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/p+1

AuxInfo 1/1/N:10,1,4,2,3,6,11,5,7,8,9,13,12,14/F:m/rA:27nCCCCCCCCCCCNN+OHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;d4s8;;s7;s5d8;s10s11;s6s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s13;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;3.4634,-1.0063,0;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;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;

Duplicates ChEBI194981_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194981_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194981_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194981_p7.sdf

Formula	C₁₁H₁₃N₂O
MW	189.24
InChIKey	UDZJNNURWGNFCN-UFWILIKQNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	3
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	1.25
logP	1.0348
PSA	42.64
MR	55.7714
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.10501
PM7_Total_Energy_ev	-2186.12473
PM7_Electronic_Energy_ev	-12669.46108
PM7_Dipole_Debye	16.43349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.709
PM7_LUMO_Energy_ev	-4.465
PM7_COSMO_Area_square_ang	234.11
PM7_COSMO_Volue_cubic_ang	238.37
PM7_Electron_Affinity_ev	4.465
PM7_Ionization_Energy_ev	11.709
PM7_Energy_Gap_ev	7.244
PM7_Global_Hardness_ev	3.622
PM7_Global_Softness_ev	0.27609055770292656
PM7_Chemical_Potential_ev	-8.087
PM7_Electronigativity_ev	8.087
PM7_Back_Donation_Energy_ev	-0.9055
PM7_Electrophilicity_ev	9.028101739370513
OPENEYE_Name	[6-(2-furyl)-3-pyridyl]methyl-methyl-ammonium
SMILES	c1cc(oc1)c2ccc(cn2)C[NH2+]C
Canonical_SMILES	C[NH2+]Cc1ccc(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/p+1/fC11H13N2O/h12H/q+1
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/p+1
AuxInfo	1/1/N:10,1,4,2,3,6,11,5,7,8,9,13,12,14/F:m/rA:27nCCCCCCCCCCCNN+OHHHHHHHHHHHHH/rB:;d2;s1;;d1;s2d5;s3;d4s8;;s7;s5d8;s10s11;s6s9;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s13;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;3.4634,-1.0063,0;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;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;
Duplicates	ChEBI194981_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194981_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194981_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194981_p7.sdf