CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195085_p7 (108282)

Formula C₁₃H₁₈N₃

MW 216.31

InChIKey LUNWKJHAANLIKU-HFGWSLJINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.75

logP 2.6318

PSA 22.26

MR 70.6897

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 201.63858

PM7_Total_Energy_ev -2390.95842

PM7_Electronic_Energy_ev -16772.17526

PM7_Dipole_Debye 9.88213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.345

PM7_LUMO_Energy_ev -4.225

PM7_COSMO_Area_square_ang 250.66

PM7_COSMO_Volue_cubic_ang 280.83

PM7_Electron_Affinity_ev 4.225

PM7_Ionization_Energy_ev 12.345

PM7_Energy_Gap_ev 8.12

PM7_Global_Hardness_ev 4.06

PM7_Global_Softness_ev 0.24630541871921183

PM7_Chemical_Potential_ev -8.285

PM7_Electronigativity_ev 8.285

PM7_Back_Donation_Energy_ev -1.015

PM7_Electrophilicity_ev 8.453352832512316

OPENEYE_Name 1-(piperidin-1-ium-1-ylmethyl)benzimidazole

SMILES c1ccc2c(c1)ncn2C[NH+]3CCCCC3

Canonical_SMILES C1CC[NH+](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/p+1/fC13H18N3/h15H/q+1

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/p+1

AuxInfo 1/1/N:8,1,2,9,10,3,4,11,12,5,13,6,7,14,16,15/E:(4,5)(8,9)/F:m/E:m/rA:34nCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHH/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;s16;/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;5.2507,4.9941,0;5.2865,3.9947,0;4.3701,5.4679,0;4.433,3.4638,0;3.5165,4.937,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;3.5437,3.9322,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;5.4067,5.4692,0;5.7458,4.924,0;5.7756,4.0986,0;5.4734,3.5309,0;4.0366,5.8405,0;4.6795,5.8607,0;4.7676,3.0922,0;4.1259,3.0692,0;3.0269,4.8359,0;3.3311,5.4013,0;2.5273,2.4224,0;3.4784,2.1133,0;3.0488,4.0037,0;

Duplicates ChEBI195085_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195085_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195085_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195085_p7.sdf

Formula	C₁₃H₁₈N₃
MW	216.31
InChIKey	LUNWKJHAANLIKU-HFGWSLJINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.75
logP	2.6318
PSA	22.26
MR	70.6897
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	201.63858
PM7_Total_Energy_ev	-2390.95842
PM7_Electronic_Energy_ev	-16772.17526
PM7_Dipole_Debye	9.88213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.345
PM7_LUMO_Energy_ev	-4.225
PM7_COSMO_Area_square_ang	250.66
PM7_COSMO_Volue_cubic_ang	280.83
PM7_Electron_Affinity_ev	4.225
PM7_Ionization_Energy_ev	12.345
PM7_Energy_Gap_ev	8.12
PM7_Global_Hardness_ev	4.06
PM7_Global_Softness_ev	0.24630541871921183
PM7_Chemical_Potential_ev	-8.285
PM7_Electronigativity_ev	8.285
PM7_Back_Donation_Energy_ev	-1.015
PM7_Electrophilicity_ev	8.453352832512316
OPENEYE_Name	1-(piperidin-1-ium-1-ylmethyl)benzimidazole
SMILES	c1ccc2c(c1)ncn2C[NH+]3CCCCC3
Canonical_SMILES	C1CC[NH+](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/p+1/fC13H18N3/h15H/q+1
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/p+1
AuxInfo	1/1/N:8,1,2,9,10,3,4,11,12,5,13,6,7,14,16,15/E:(4,5)(8,9)/F:m/E:m/rA:34nCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHH/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;s16;/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;5.2507,4.9941,0;5.2865,3.9947,0;4.3701,5.4679,0;4.433,3.4638,0;3.5165,4.937,0;3.0029,2.2678,0;2.6938,-.3126,0;2.6938,1.3168,0;3.5437,3.9322,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;3.7858,.5022,0;5.4067,5.4692,0;5.7458,4.924,0;5.7756,4.0986,0;5.4734,3.5309,0;4.0366,5.8405,0;4.6795,5.8607,0;4.7676,3.0922,0;4.1259,3.0692,0;3.0269,4.8359,0;3.3311,5.4013,0;2.5273,2.4224,0;3.4784,2.1133,0;3.0488,4.0037,0;
Duplicates	ChEBI195085_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195085_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195085_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195085_p7.sdf