CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183813 (98587)

Formula C₁₀H₁₀N₂

MW 158.2

InChIKey YRMIZZHAGCDHTG-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 1.66

logP 2.0871

PSA 17.82

MR 48.925

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.49419

PM7_Total_Energy_ev -1734.69158

PM7_Electronic_Energy_ev -9670.49114

PM7_Dipole_Debye 2.20602

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.709

PM7_LUMO_Energy_ev -0.378

PM7_COSMO_Area_square_ang 194.85

PM7_COSMO_Volue_cubic_ang 199.11

PM7_Electron_Affinity_ev 0.378

PM7_Ionization_Energy_ev 8.709

PM7_Energy_Gap_ev 8.331

PM7_Global_Hardness_ev 4.1655

PM7_Global_Softness_ev 0.24006721882126997

PM7_Chemical_Potential_ev -4.5435

PM7_Electronigativity_ev 4.5435

PM7_Back_Donation_Energy_ev -1.041375

PM7_Electrophilicity_ev 2.477900882247029

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

SMILES c1ccnc(c1)c2cccn2C

Canonical_SMILES Cn1cccc1c1ccccn1

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

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

AuxInfo 1/0/N:10,1,2,3,4,5,6,7,8,9,11,12/rA:22nCCCCCCCCCCNNHHHHHHHHHH/rB:d1;;s1;s3;s2;d3;d4;d5s8;;d6s8;s7s9s10;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;/rC:;-.8675,.4975,0;2.8236,3.2025,0;.8675,.4975,0;1.8436,2.9958,0;-.8675,1.5027,0;3.3199,2.3345,0;.8675,1.5027,0;1.735,2.0001,0;2.8598,.6116,0;0,2.0104,0;2.6519,1.5898,0;0,-.5,0;-1.3001,.2469,0;3.0282,3.6587,0;1.3001,.2469,0;1.473,3.3314,0;-1.3012,1.7514,0;3.8171,2.2816,0;3.3489,.7156,0;2.3708,.5077,0;2.9638,.1225,0;

Duplicates ChEBI183813

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183813.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183813.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183813.sdf

Formula	C₁₀H₁₀N₂
MW	158.2
InChIKey	YRMIZZHAGCDHTG-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	1.66
logP	2.0871
PSA	17.82
MR	48.925
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.49419
PM7_Total_Energy_ev	-1734.69158
PM7_Electronic_Energy_ev	-9670.49114
PM7_Dipole_Debye	2.20602
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.709
PM7_LUMO_Energy_ev	-0.378
PM7_COSMO_Area_square_ang	194.85
PM7_COSMO_Volue_cubic_ang	199.11
PM7_Electron_Affinity_ev	0.378
PM7_Ionization_Energy_ev	8.709
PM7_Energy_Gap_ev	8.331
PM7_Global_Hardness_ev	4.1655
PM7_Global_Softness_ev	0.24006721882126997
PM7_Chemical_Potential_ev	-4.5435
PM7_Electronigativity_ev	4.5435
PM7_Back_Donation_Energy_ev	-1.041375
PM7_Electrophilicity_ev	2.477900882247029
OPENEYE_Name	2-(1-methylpyrrol-2-yl)pyridine
SMILES	c1ccnc(c1)c2cccn2C
Canonical_SMILES	Cn1cccc1c1ccccn1
InChI	1/C10H10N2/c1-12-8-4-6-10(12)9-5-2-3-7-11-9/h2-8H,1H3
InChI_3D	1S/C10H10N2/c1-12-8-4-6-10(12)9-5-2-3-7-11-9/h2-8H,1H3
AuxInfo	1/0/N:10,1,2,3,4,5,6,7,8,9,11,12/rA:22nCCCCCCCCCCNNHHHHHHHHHH/rB:d1;;s1;s3;s2;d3;d4;d5s8;;d6s8;s7s9s10;s1;s2;s3;s4;s5;s6;s7;s10;s10;s10;/rC:;-.8675,.4975,0;2.8236,3.2025,0;.8675,.4975,0;1.8436,2.9958,0;-.8675,1.5027,0;3.3199,2.3345,0;.8675,1.5027,0;1.735,2.0001,0;2.8598,.6116,0;0,2.0104,0;2.6519,1.5898,0;0,-.5,0;-1.3001,.2469,0;3.0282,3.6587,0;1.3001,.2469,0;1.473,3.3314,0;-1.3012,1.7514,0;3.8171,2.2816,0;3.3489,.7156,0;2.3708,.5077,0;2.9638,.1225,0;
Duplicates	ChEBI183813
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183813.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183813.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183813.sdf