CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195085_p0 (108281)

Formula C₁₃H₁₇N₃

MW 215.3

InChIKey LUNWKJHAANLIKU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 2.4176

PSA 21.06

MR 69.727

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.3332

PM7_Total_Energy_ev -2383.8992

PM7_Electronic_Energy_ev -16400.20239

PM7_Dipole_Debye 5.52548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -0.087

PM7_COSMO_Area_square_ang 248.42

PM7_COSMO_Volue_cubic_ang 279.23

PM7_Electron_Affinity_ev 0.087

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 8.684

PM7_Global_Hardness_ev 4.342

PM7_Global_Softness_ev 0.2303086135421465

PM7_Chemical_Potential_ev -4.429

PM7_Electronigativity_ev 4.429

PM7_Back_Donation_Energy_ev -1.0855

PM7_Electrophilicity_ev 2.2588716029479503

OPENEYE_Name 1-(1-piperidylmethyl)benzimidazole

SMILES c1ccc2c(c1)ncn2CN3CCCCC3

Canonical_SMILES C1CCN(CC1)Cn1cnc2c1cccc2

InChI 1/C13H17N3/c1-4-8-15(9-5-1)11-16-10-14-12-6-2-3-7-13(12)16/h2-3,6-7,10H,1,4-5,8-9,11H2

InChI_3D 1S/C13H17N3/c1-4-8-15(9-5-1)11-16-10-14-12-6-2-3-7-13(12)16/h2-3,6-7,10H,1,4-5,8-9,11H2

AuxInfo 1/0/N:8,1,2,9,10,3,4,11,12,5,13,6,7,14,16,15/E:(4,5)(8,9)/rA:33nCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;s8;s8;s9;s10;;d5s6;s5s7s13;s11s12s13;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;4.6045,4.3896,0;2.9544,4.9258,0;4.2938,3.4336,0;2.6438,3.9698,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;3.3119,3.2189,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;3.7464,5.5947,0;4.357,5.3962,0;4.9116,4.7842,0;5.0462,4.1553,0;2.4594,4.9959,0;2.938,5.4256,0;4.7891,3.365,0;4.3132,2.934,0;2.3344,3.5771,0;2.2028,4.2055,0;2.5273,2.4224,0;3.4784,2.1133,0;

Duplicates ChEBI195085_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195085_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195085_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195085_p0.sdf

Formula	C₁₃H₁₇N₃
MW	215.3
InChIKey	LUNWKJHAANLIKU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	2.4176
PSA	21.06
MR	69.727
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.3332
PM7_Total_Energy_ev	-2383.8992
PM7_Electronic_Energy_ev	-16400.20239
PM7_Dipole_Debye	5.52548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-0.087
PM7_COSMO_Area_square_ang	248.42
PM7_COSMO_Volue_cubic_ang	279.23
PM7_Electron_Affinity_ev	0.087
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	8.684
PM7_Global_Hardness_ev	4.342
PM7_Global_Softness_ev	0.2303086135421465
PM7_Chemical_Potential_ev	-4.429
PM7_Electronigativity_ev	4.429
PM7_Back_Donation_Energy_ev	-1.0855
PM7_Electrophilicity_ev	2.2588716029479503
OPENEYE_Name	1-(1-piperidylmethyl)benzimidazole
SMILES	c1ccc2c(c1)ncn2CN3CCCCC3
Canonical_SMILES	C1CCN(CC1)Cn1cnc2c1cccc2
InChI	1/C13H17N3/c1-4-8-15(9-5-1)11-16-10-14-12-6-2-3-7-13(12)16/h2-3,6-7,10H,1,4-5,8-9,11H2
InChI_3D	1S/C13H17N3/c1-4-8-15(9-5-1)11-16-10-14-12-6-2-3-7-13(12)16/h2-3,6-7,10H,1,4-5,8-9,11H2
AuxInfo	1/0/N:8,1,2,9,10,3,4,11,12,5,13,6,7,14,16,15/E:(4,5)(8,9)/rA:33nCCCCCCCCCCCCCNNNHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;;s8;s8;s9;s10;;d5s6;s5s7s13;s11s12s13;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;3.2858,.5022,0;1.736,-.0013,0;1.736,1.0058,0;3.9332,5.1309,0;4.6045,4.3896,0;2.9544,4.9258,0;4.2938,3.4336,0;2.6438,3.9698,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;3.3119,3.2189,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;3.7464,5.5947,0;4.357,5.3962,0;4.9116,4.7842,0;5.0462,4.1553,0;2.4594,4.9959,0;2.938,5.4256,0;4.7891,3.365,0;4.3132,2.934,0;2.3344,3.5771,0;2.2028,4.2055,0;2.5273,2.4224,0;3.4784,2.1133,0;
Duplicates	ChEBI195085_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195085_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195085_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195085_p0.sdf