CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194836 (108022)

Formula C₁₁H₁₂N₂

MW 172.23

InChIKey FIVQLUUKBVMTHL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 2.1258

PSA 17.82

MR 52.783

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 58.3801

PM7_Total_Energy_ev -1884.49955

PM7_Electronic_Energy_ev -11112.2368

PM7_Dipole_Debye 4.33013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.751

PM7_LUMO_Energy_ev -0.242

PM7_COSMO_Area_square_ang 211.09

PM7_COSMO_Volue_cubic_ang 229.07

PM7_Electron_Affinity_ev 0.242

PM7_Ionization_Energy_ev 8.751

PM7_Energy_Gap_ev 8.509

PM7_Global_Hardness_ev 4.2545

PM7_Global_Softness_ev 0.2350452462098954

PM7_Chemical_Potential_ev -4.4965

PM7_Electronigativity_ev 4.4965

PM7_Back_Donation_Energy_ev -1.063625

PM7_Electrophilicity_ev 2.3761325948995182

OPENEYE_Name 2-(2-pyrrol-1-ylethyl)pyridine

SMILES c1ccnc(c1)CCn2cccc2

Canonical_SMILES c1ccc(nc1)CCn1cccc1

InChI 1/C11H12N2/c1-2-7-12-11(5-1)6-10-13-8-3-4-9-13/h1-5,7-9H,6,10H2

InChI_3D 1S/C11H12N2/c1-2-7-12-11(5-1)6-10-13-8-3-4-9-13/h1-5,7-9H,6,10H2

AuxInfo 1/0/N:1,2,3,4,5,10,6,7,8,11,9,12,13/E:(3,4)(8,9)/rA:25nCCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;d5;s9;s10;d6s9;s7s8s11;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;/rC:;-.8675,.4975,0;5.0578,3.3255,0;4.561,4.1951,0;.8675,.4975,0;-.8675,1.5027,0;4.3835,2.5872,0;3.5799,3.9936,0;.8675,1.5027,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;3.47,2.995,0;0,-.5,0;-1.3001,.2469,0;5.5548,3.2704,0;4.7669,4.6507,0;1.3001,.2469,0;-1.3012,1.7514,0;4.4854,2.0977,0;3.2103,4.3303,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;

Duplicates ChEBI194836

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194836.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194836.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194836.sdf

Formula	C₁₁H₁₂N₂
MW	172.23
InChIKey	FIVQLUUKBVMTHL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	2.1258
PSA	17.82
MR	52.783
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	58.3801
PM7_Total_Energy_ev	-1884.49955
PM7_Electronic_Energy_ev	-11112.2368
PM7_Dipole_Debye	4.33013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.751
PM7_LUMO_Energy_ev	-0.242
PM7_COSMO_Area_square_ang	211.09
PM7_COSMO_Volue_cubic_ang	229.07
PM7_Electron_Affinity_ev	0.242
PM7_Ionization_Energy_ev	8.751
PM7_Energy_Gap_ev	8.509
PM7_Global_Hardness_ev	4.2545
PM7_Global_Softness_ev	0.2350452462098954
PM7_Chemical_Potential_ev	-4.4965
PM7_Electronigativity_ev	4.4965
PM7_Back_Donation_Energy_ev	-1.063625
PM7_Electrophilicity_ev	2.3761325948995182
OPENEYE_Name	2-(2-pyrrol-1-ylethyl)pyridine
SMILES	c1ccnc(c1)CCn2cccc2
Canonical_SMILES	c1ccc(nc1)CCn1cccc1
InChI	1/C11H12N2/c1-2-7-12-11(5-1)6-10-13-8-3-4-9-13/h1-5,7-9H,6,10H2
InChI_3D	1S/C11H12N2/c1-2-7-12-11(5-1)6-10-13-8-3-4-9-13/h1-5,7-9H,6,10H2
AuxInfo	1/0/N:1,2,3,4,5,10,6,7,8,11,9,12,13/E:(3,4)(8,9)/rA:25nCCCCCCCCCCCNNHHHHHHHHHHHH/rB:d1;;s3;s1;s2;d3;d4;d5;s9;s10;d6s9;s7s8s11;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s11;s11;/rC:;-.8675,.4975,0;5.0578,3.3255,0;4.561,4.1951,0;.8675,.4975,0;-.8675,1.5027,0;4.3835,2.5872,0;3.5799,3.9936,0;.8675,1.5027,0;1.735,2.0001,0;2.6025,2.4976,0;0,2.0104,0;3.47,2.995,0;0,-.5,0;-1.3001,.2469,0;5.5548,3.2704,0;4.7669,4.6507,0;1.3001,.2469,0;-1.3012,1.7514,0;4.4854,2.0977,0;3.2103,4.3303,0;1.4863,2.4339,0;1.9837,1.5664,0;2.3538,2.9313,0;2.8512,2.0638,0;
Duplicates	ChEBI194836
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194836.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194836.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194836.sdf