CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195050_p0 (108243)

Formula C₁₀H₁₅N₃

MW 177.25

InChIKey TZWRXFPFRACRLO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 1.6534

PSA 41.29

MR 62.2051

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.2285

PM7_Total_Energy_ev -1988.74457

PM7_Electronic_Energy_ev -12412.20755

PM7_Dipole_Debye 2.56341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.967

PM7_LUMO_Energy_ev 0.339

PM7_COSMO_Area_square_ang 213.21

PM7_COSMO_Volue_cubic_ang 229

PM7_Electron_Affinity_ev -0.339

PM7_Ionization_Energy_ev 7.967

PM7_Energy_Gap_ev 8.306

PM7_Global_Hardness_ev 4.153

PM7_Global_Softness_ev 0.24078979051288224

PM7_Chemical_Potential_ev -3.814

PM7_Electronigativity_ev 3.814

PM7_Back_Donation_Energy_ev -1.03825

PM7_Electrophilicity_ev 1.7513359017577654

OPENEYE_Name 2-piperazin-1-ylaniline

SMILES c1ccc(c(c1)N2CCNCC2)N

Canonical_SMILES Nc1ccccc1N1CCNCC1

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

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

AuxInfo 1/0/N:2,1,4,3,7,8,9,10,6,5,13,11,12/E:(5,6)(7,8)/rA:28nCCCCCCCCCCNNNHHHHHHHHHHHHHHH/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;/rC:-.0047,4.7627,0;.8585,5.2677,0;-.0046,3.7626,0;1.7305,4.7677,0;.8674,3.2626,0;1.7394,3.7626,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;2.6069,3.2652,0;-.4384,5.0114,0;.8563,5.7677,0;-.4372,3.512,0;2.162,5.0203,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.8674,-.9976,0;3.0391,3.5164,0;2.6083,2.7652,0;

Duplicates ChEBI195050_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195050_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195050_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195050_p0.sdf

Formula	C₁₀H₁₅N₃
MW	177.25
InChIKey	TZWRXFPFRACRLO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	1.6534
PSA	41.29
MR	62.2051
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.2285
PM7_Total_Energy_ev	-1988.74457
PM7_Electronic_Energy_ev	-12412.20755
PM7_Dipole_Debye	2.56341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.967
PM7_LUMO_Energy_ev	0.339
PM7_COSMO_Area_square_ang	213.21
PM7_COSMO_Volue_cubic_ang	229
PM7_Electron_Affinity_ev	-0.339
PM7_Ionization_Energy_ev	7.967
PM7_Energy_Gap_ev	8.306
PM7_Global_Hardness_ev	4.153
PM7_Global_Softness_ev	0.24078979051288224
PM7_Chemical_Potential_ev	-3.814
PM7_Electronigativity_ev	3.814
PM7_Back_Donation_Energy_ev	-1.03825
PM7_Electrophilicity_ev	1.7513359017577654
OPENEYE_Name	2-piperazin-1-ylaniline
SMILES	c1ccc(c(c1)N2CCNCC2)N
Canonical_SMILES	Nc1ccccc1N1CCNCC1
InChI	1/C10H15N3/c11-9-3-1-2-4-10(9)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2
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
AuxInfo	1/0/N:2,1,4,3,7,8,9,10,6,5,13,11,12/E:(5,6)(7,8)/rA:28nCCCCCCCCCCNNNHHHHHHHHHHHHHHH/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;/rC:-.0047,4.7627,0;.8585,5.2677,0;-.0046,3.7626,0;1.7305,4.7677,0;.8674,3.2626,0;1.7394,3.7626,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-.4976,0;.8674,1.5126,0;2.6069,3.2652,0;-.4384,5.0114,0;.8563,5.7677,0;-.4372,3.512,0;2.162,5.0203,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.8674,-.9976,0;3.0391,3.5164,0;2.6083,2.7652,0;
Duplicates	ChEBI195050_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195050_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195050_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195050_p0.sdf