CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7564 (3382)

Formula C₁₀H₁₀N₂

MW 158.2

InChIKey RYFOJXFXERAMLS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

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 1.52

logP 2.0871

PSA 17.82

MR 48.925

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.70948

PM7_Total_Energy_ev -1734.67884

PM7_Electronic_Energy_ev -9646.52628

PM7_Dipole_Debye 4.08619

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.908

PM7_LUMO_Energy_ev -0.366

PM7_COSMO_Area_square_ang 196.23

PM7_COSMO_Volue_cubic_ang 201.98

PM7_Electron_Affinity_ev 0.366

PM7_Ionization_Energy_ev 8.908

PM7_Energy_Gap_ev 8.542

PM7_Global_Hardness_ev 4.271

PM7_Global_Softness_ev 0.23413720440177943

PM7_Chemical_Potential_ev -4.637

PM7_Electronigativity_ev 4.637

PM7_Back_Donation_Energy_ev -1.06775

PM7_Electrophilicity_ev 2.5171820416764223

OPENEYE_Name 3-(1-methylpyrrol-2-yl)pyridine

SMILES c1cc(cnc1)c2cccn2C

Canonical_SMILES Cn1cccc1c1cccnc1

InChI 1/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3

InChI_3D 1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3

AuxInfo 1/0/N:10,1,2,3,4,5,7,6,8,9,11,12/rA:22nCCCCCCCCCCNNHHHHHHHHHH/rB:;d1;s2;s1;;d2;s3d6;d4s8;;d5s6;s7s9s10;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;/rC:-.8675,.4975,0;3.3189,-.3429,0;;2.6488,.4014,0;-.8675,1.5027,0;.8675,1.5027,0;2.8166,-1.2076,0;.8675,.4975,0;1.7328,-.0038,0;1.0952,-1.6731,0;0,2.0104,0;1.8374,-1.0029,0;-1.3001,.2469,0;3.8162,-.2913,0;0,-.5,0;2.7533,.8903,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0201,-1.6643,0;1.4303,-2.0442,0;.7601,-1.302,0;.7241,-2.0082,0;

Duplicates ChEBI7564

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7564.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7564.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7564.sdf

Formula	C₁₀H₁₀N₂
MW	158.2
InChIKey	RYFOJXFXERAMLS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
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	1.52
logP	2.0871
PSA	17.82
MR	48.925
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.70948
PM7_Total_Energy_ev	-1734.67884
PM7_Electronic_Energy_ev	-9646.52628
PM7_Dipole_Debye	4.08619
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.908
PM7_LUMO_Energy_ev	-0.366
PM7_COSMO_Area_square_ang	196.23
PM7_COSMO_Volue_cubic_ang	201.98
PM7_Electron_Affinity_ev	0.366
PM7_Ionization_Energy_ev	8.908
PM7_Energy_Gap_ev	8.542
PM7_Global_Hardness_ev	4.271
PM7_Global_Softness_ev	0.23413720440177943
PM7_Chemical_Potential_ev	-4.637
PM7_Electronigativity_ev	4.637
PM7_Back_Donation_Energy_ev	-1.06775
PM7_Electrophilicity_ev	2.5171820416764223
OPENEYE_Name	3-(1-methylpyrrol-2-yl)pyridine
SMILES	c1cc(cnc1)c2cccn2C
Canonical_SMILES	Cn1cccc1c1cccnc1
InChI	1/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3
InChI_3D	1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3
AuxInfo	1/0/N:10,1,2,3,4,5,7,6,8,9,11,12/rA:22nCCCCCCCCCCNNHHHHHHHHHH/rB:;d1;s2;s1;;d2;s3d6;d4s8;;d5s6;s7s9s10;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;/rC:-.8675,.4975,0;3.3189,-.3429,0;;2.6488,.4014,0;-.8675,1.5027,0;.8675,1.5027,0;2.8166,-1.2076,0;.8675,.4975,0;1.7328,-.0038,0;1.0952,-1.6731,0;0,2.0104,0;1.8374,-1.0029,0;-1.3001,.2469,0;3.8162,-.2913,0;0,-.5,0;2.7533,.8903,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0201,-1.6643,0;1.4303,-2.0442,0;.7601,-1.302,0;.7241,-2.0082,0;
Duplicates	ChEBI7564
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7564.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7564.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7564.sdf