CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7051 (3226)

Formula C₉H₁₀N₂

MW 146.19

InChIKey DPNGWXJMIILTBS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 1.1001

PSA 25.25

MR 48.521

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.51624

PM7_Total_Energy_ev -1611.97426

PM7_Electronic_Energy_ev -8593.61417

PM7_Dipole_Debye 1.82114

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.908

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 183.77

PM7_COSMO_Volue_cubic_ang 184.25

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 9.908

PM7_Energy_Gap_ev 9.227

PM7_Global_Hardness_ev 4.6135

PM7_Global_Softness_ev 0.21675517502980385

PM7_Chemical_Potential_ev -5.2945

PM7_Electronigativity_ev 5.2945

PM7_Back_Donation_Energy_ev -1.153375

PM7_Electrophilicity_ev 3.0380112983634984

OPENEYE_Name 3-(3,4-dihydro-2~{H}-pyrrol-5-yl)pyridine

SMILES c1cc(cnc1)C2=NCCC2

Canonical_SMILES c1ccc(cn1)C1=NCCC1

InChI 1/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2

InChI_3D 1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2

AuxInfo 1/0/N:1,8,2,7,3,9,4,5,6,10,11/rA:21nCCCCCCCCCNNHHHHHHHHHH/rB:d1;s1;;s2d4;s5;s6;s7;s8;d3s4;d6s9;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;1.8329,-.9987,0;2.8121,-1.2087,0;3.3166,-.3435,0;0,2.0104,0;2.6461,.4046,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7792,-1.4958,0;1.3329,-.9969,0;3.2681,-1.4137,0;2.6563,-1.6838,0;3.6522,.0271,0;3.72,-.6388,0;

Duplicates ChEBI7051

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7051.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7051.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7051.sdf

Formula	C₉H₁₀N₂
MW	146.19
InChIKey	DPNGWXJMIILTBS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	1.1001
PSA	25.25
MR	48.521
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.51624
PM7_Total_Energy_ev	-1611.97426
PM7_Electronic_Energy_ev	-8593.61417
PM7_Dipole_Debye	1.82114
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.908
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	183.77
PM7_COSMO_Volue_cubic_ang	184.25
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	9.908
PM7_Energy_Gap_ev	9.227
PM7_Global_Hardness_ev	4.6135
PM7_Global_Softness_ev	0.21675517502980385
PM7_Chemical_Potential_ev	-5.2945
PM7_Electronigativity_ev	5.2945
PM7_Back_Donation_Energy_ev	-1.153375
PM7_Electrophilicity_ev	3.0380112983634984
OPENEYE_Name	3-(3,4-dihydro-2~{H}-pyrrol-5-yl)pyridine
SMILES	c1cc(cnc1)C2=NCCC2
Canonical_SMILES	c1ccc(cn1)C1=NCCC1
InChI	1/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2
InChI_3D	1S/C9H10N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7H,2,4,6H2
AuxInfo	1/0/N:1,8,2,7,3,9,4,5,6,10,11/rA:21nCCCCCCCCCNNHHHHHHHHHH/rB:d1;s1;;s2d4;s5;s6;s7;s8;d3s4;d6s9;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;1.8329,-.9987,0;2.8121,-1.2087,0;3.3166,-.3435,0;0,2.0104,0;2.6461,.4046,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7792,-1.4958,0;1.3329,-.9969,0;3.2681,-1.4137,0;2.6563,-1.6838,0;3.6522,.0271,0;3.72,-.6388,0;
Duplicates	ChEBI7051
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7051.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7051.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/ChEBI7051.sdf