CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177805 (94055)

Formula C₁₁H₁₀N₂

MW 170.21

InChIKey OAPVIBHQRYFYSE-GAJRPKRDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 2.912

PSA 38.91

MR 54.0774

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.5886

PM7_Total_Energy_ev -1858.04005

PM7_Electronic_Energy_ev -10363.07077

PM7_Dipole_Debye 1.96688

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -0.279

PM7_COSMO_Area_square_ang 208.05

PM7_COSMO_Volue_cubic_ang 211.17

PM7_Electron_Affinity_ev 0.279

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 8.564

PM7_Global_Hardness_ev 4.282

PM7_Global_Softness_ev 0.23353573096683794

PM7_Chemical_Potential_ev -4.561

PM7_Electronigativity_ev 4.561

PM7_Back_Donation_Energy_ev -1.0705

PM7_Electrophilicity_ev 2.4290893274170946

OPENEYE_Name 5-phenylpyridin-2-amine

SMILES c1ccc(cc1)c2ccc(nc2)N

Canonical_SMILES Nc1ccc(cn1)c1ccccc1

InChI 1/C11H10N2/c12-11-7-6-10(8-13-11)9-4-2-1-3-5-9/h1-8H,(H2,12,13)/f/h12H2

InChI_3D 1S/C11H10N2/c12-11-7-6-10(8-13-11)9-4-2-1-3-5-9/h1-8H,(H2,12,13)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12/E:(2,3)(4,5)/F:m/E:m/rA:23nCCCCCCCCCCCNNHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8s9;s7;s8d11;s11;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;/rC:3.4724,-1.0115,0;2.6071,-1.5128,0;3.4768,-.0115,0;1.7373,-1.0089,0;2.607,.4924,0;;-.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;3.905,-1.2621,0;2.6071,-2.0128,0;3.9105,.2373,0;1.3046,-1.2595,0;2.6092,.9924,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.7365,2.5001,0;

Duplicates ChEBI177805

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177805.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177805.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177805.sdf

Formula	C₁₁H₁₀N₂
MW	170.21
InChIKey	OAPVIBHQRYFYSE-GAJRPKRDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	2.912
PSA	38.91
MR	54.0774
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.5886
PM7_Total_Energy_ev	-1858.04005
PM7_Electronic_Energy_ev	-10363.07077
PM7_Dipole_Debye	1.96688
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-0.279
PM7_COSMO_Area_square_ang	208.05
PM7_COSMO_Volue_cubic_ang	211.17
PM7_Electron_Affinity_ev	0.279
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	8.564
PM7_Global_Hardness_ev	4.282
PM7_Global_Softness_ev	0.23353573096683794
PM7_Chemical_Potential_ev	-4.561
PM7_Electronigativity_ev	4.561
PM7_Back_Donation_Energy_ev	-1.0705
PM7_Electrophilicity_ev	2.4290893274170946
OPENEYE_Name	5-phenylpyridin-2-amine
SMILES	c1ccc(cc1)c2ccc(nc2)N
Canonical_SMILES	Nc1ccc(cn1)c1ccccc1
InChI	1/C11H10N2/c12-11-7-6-10(8-13-11)9-4-2-1-3-5-9/h1-8H,(H2,12,13)/f/h12H2
InChI_3D	1S/C11H10N2/c12-11-7-6-10(8-13-11)9-4-2-1-3-5-9/h1-8H,(H2,12,13)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12/E:(2,3)(4,5)/F:m/E:m/rA:23nCCCCCCCCCCCNNHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6d8s9;s7;s8d11;s11;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;/rC:3.4724,-1.0115,0;2.6071,-1.5128,0;3.4768,-.0115,0;1.7373,-1.0089,0;2.607,.4924,0;;-.8675,.4975,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-1.735,2.0001,0;3.905,-1.2621,0;2.6071,-2.0128,0;3.9105,.2373,0;1.3046,-1.2595,0;2.6092,.9924,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-2.1673,1.7489,0;-1.7365,2.5001,0;
Duplicates	ChEBI177805
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177805.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177805.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177805.sdf