CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195057 (108251)

Formula C₁₀H₁₁N₃

MW 173.22

InChIKey POKSKCURNRHWPZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.45

logP 1.61848

PSA 39.92

MR 53.594

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.56678

PM7_Total_Energy_ev -1934.3791

PM7_Electronic_Energy_ev -11054.7289

PM7_Dipole_Debye 4.87128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -0.735

PM7_COSMO_Area_square_ang 212.99

PM7_COSMO_Volue_cubic_ang 218.36

PM7_Electron_Affinity_ev 0.735

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 7.862

PM7_Global_Hardness_ev 3.931

PM7_Global_Softness_ev 0.2543881963876876

PM7_Chemical_Potential_ev -4.666

PM7_Electronigativity_ev 4.666

PM7_Back_Donation_Energy_ev -0.98275

PM7_Electrophilicity_ev 2.769213431696769

OPENEYE_Name 2-pyrrolidin-1-ylpyridine-4-carbonitrile

SMILES C(#N)c1ccnc(c1)N2CCCC2

Canonical_SMILES N#Cc1ccnc(c1)N1CCCC1

InChI 1/C10H11N3/c11-8-9-3-4-12-10(7-9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2

InChI_3D 1S/C10H11N3/c11-8-9-3-4-12-10(7-9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2

AuxInfo 1/0/N:7,8,2,4,9,10,3,1,5,6,11,12,13/E:(1,2)(5,6)/rA:24nCCCCCCCCCCNNNHHHHHHHHHHH/rB:;;d2;s1s2d3;s3;;s7;s7;s8;t1;s4d6;s6s9s10;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;3.3228,2.3306,0;2.826,3.2002,0;2.6485,1.5923,0;1.8449,2.9987,0;0,-2,0;0,2.0104,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7289,2.6224,0;3.6551,1.957,0;2.6744,3.6766,0;3.2838,3.4011,0;3.0515,1.2964,0;2.3972,1.1601,0;1.3449,3.0015,0;1.7957,3.4963,0;

Duplicates ChEBI195057

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195057.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195057.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195057.sdf

Formula	C₁₀H₁₁N₃
MW	173.22
InChIKey	POKSKCURNRHWPZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.45
logP	1.61848
PSA	39.92
MR	53.594
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.56678
PM7_Total_Energy_ev	-1934.3791
PM7_Electronic_Energy_ev	-11054.7289
PM7_Dipole_Debye	4.87128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-0.735
PM7_COSMO_Area_square_ang	212.99
PM7_COSMO_Volue_cubic_ang	218.36
PM7_Electron_Affinity_ev	0.735
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	7.862
PM7_Global_Hardness_ev	3.931
PM7_Global_Softness_ev	0.2543881963876876
PM7_Chemical_Potential_ev	-4.666
PM7_Electronigativity_ev	4.666
PM7_Back_Donation_Energy_ev	-0.98275
PM7_Electrophilicity_ev	2.769213431696769
OPENEYE_Name	2-pyrrolidin-1-ylpyridine-4-carbonitrile
SMILES	C(#N)c1ccnc(c1)N2CCCC2
Canonical_SMILES	N#Cc1ccnc(c1)N1CCCC1
InChI	1/C10H11N3/c11-8-9-3-4-12-10(7-9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2
InChI_3D	1S/C10H11N3/c11-8-9-3-4-12-10(7-9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2
AuxInfo	1/0/N:7,8,2,4,9,10,3,1,5,6,11,12,13/E:(1,2)(5,6)/rA:24nCCCCCCCCCCNNNHHHHHHHHHHH/rB:;;d2;s1s2d3;s3;;s7;s7;s8;t1;s4d6;s6s9s10;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;;.8675,1.5027,0;3.3228,2.3306,0;2.826,3.2002,0;2.6485,1.5923,0;1.8449,2.9987,0;0,-2,0;0,2.0104,0;1.735,2.0001,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.7289,2.6224,0;3.6551,1.957,0;2.6744,3.6766,0;3.2838,3.4011,0;3.0515,1.2964,0;2.3972,1.1601,0;1.3449,3.0015,0;1.7957,3.4963,0;
Duplicates	ChEBI195057
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195057.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195057.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195057.sdf