CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195050_p7 (108244)

Formula C₁₀H₁₆N₃

MW 178.26

InChIKey TZWRXFPFRACRLO-BYSWLRBWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 1.8676

PSA 45.87

MR 63.1678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 182.95267

PM7_Total_Energy_ev -1995.84735

PM7_Electronic_Energy_ev -12708.89866

PM7_Dipole_Debye 13.7275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.053

PM7_LUMO_Energy_ev -3.919

PM7_COSMO_Area_square_ang 215.66

PM7_COSMO_Volue_cubic_ang 233.54

PM7_Electron_Affinity_ev 3.919

PM7_Ionization_Energy_ev 11.053

PM7_Energy_Gap_ev 7.134

PM7_Global_Hardness_ev 3.567

PM7_Global_Softness_ev 0.28034763106251753

PM7_Chemical_Potential_ev -7.486

PM7_Electronigativity_ev 7.486

PM7_Back_Donation_Energy_ev -0.89175

PM7_Electrophilicity_ev 7.855368096439585

OPENEYE_Name 2-piperazin-4-ium-1-ylaniline

SMILES c1ccc(c(c1)N2CC[NH2+]CC2)N

Canonical_SMILES Nc1ccccc1N1CC[NH2+]CC1

InChI 1/C10H15N3/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2/p+1/fC10H16N3/h12H/q+1

InChI_3D 1S/C10H15N3/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2/p+1

AuxInfo 1/1/N:2,1,4,3,7,8,9,10,6,5,13,11,12/E:(5,6)(7,8)/F:m/E:m/rA:29nCCCCCCCCCCN+NNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s7s8;s5s9s10;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s11;/rC:-.0047,-4.7528,0;.8585,-5.2578,0;-.0046,-3.7527,0;1.7305,-4.7578,0;.8674,-3.2527,0;1.7394,-3.7527,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.8674,.5075,0;.8674,-1.5027,0;2.6069,-3.2553,0;-.4384,-5.0015,0;.8563,-5.7578,0;-.4372,-3.5021,0;2.162,-5.0104,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;.5453,.8899,0;3.0391,-3.5065,0;2.6083,-2.7553,0;1.1895,.8899,0;

Duplicates ChEBI195050_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195050_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195050_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195050_p7.sdf

Formula	C₁₀H₁₆N₃
MW	178.26
InChIKey	TZWRXFPFRACRLO-BYSWLRBWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	1.8676
PSA	45.87
MR	63.1678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	182.95267
PM7_Total_Energy_ev	-1995.84735
PM7_Electronic_Energy_ev	-12708.89866
PM7_Dipole_Debye	13.7275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.053
PM7_LUMO_Energy_ev	-3.919
PM7_COSMO_Area_square_ang	215.66
PM7_COSMO_Volue_cubic_ang	233.54
PM7_Electron_Affinity_ev	3.919
PM7_Ionization_Energy_ev	11.053
PM7_Energy_Gap_ev	7.134
PM7_Global_Hardness_ev	3.567
PM7_Global_Softness_ev	0.28034763106251753
PM7_Chemical_Potential_ev	-7.486
PM7_Electronigativity_ev	7.486
PM7_Back_Donation_Energy_ev	-0.89175
PM7_Electrophilicity_ev	7.855368096439585
OPENEYE_Name	2-piperazin-4-ium-1-ylaniline
SMILES	c1ccc(c(c1)N2CC[NH2+]CC2)N
Canonical_SMILES	Nc1ccccc1N1CC[NH2+]CC1
InChI	1/C10H15N3/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2/p+1/fC10H16N3/h12H/q+1
InChI_3D	1S/C10H15N3/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2/p+1
AuxInfo	1/1/N:2,1,4,3,7,8,9,10,6,5,13,11,12/E:(5,6)(7,8)/F:m/E:m/rA:29nCCCCCCCCCCN+NNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s7s8;s5s9s10;s6;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;s13;s11;/rC:-.0047,-4.7528,0;.8585,-5.2578,0;-.0046,-3.7527,0;1.7305,-4.7578,0;.8674,-3.2527,0;1.7394,-3.7527,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.8674,.5075,0;.8674,-1.5027,0;2.6069,-3.2553,0;-.4384,-5.0015,0;.8563,-5.7578,0;-.4372,-3.5021,0;2.162,-5.0104,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;.5453,.8899,0;3.0391,-3.5065,0;2.6083,-2.7553,0;1.1895,.8899,0;
Duplicates	ChEBI195050_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195050_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195050_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195050_p7.sdf