CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103102_s0_p7 (3196)

Formula C₆H₁₄N₃

MW 128.2

InChIKey QUUYRYYUKNNNNS-SQFGDFHPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

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 -0.13

logP 1.3179

PSA 55.28

MR 42.9138

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.18922

PM7_Total_Energy_ev -1478.67707

PM7_Electronic_Energy_ev -8103.4106

PM7_Dipole_Debye 5.19285

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.896

PM7_LUMO_Energy_ev -4.077

PM7_COSMO_Area_square_ang 169.17

PM7_COSMO_Volue_cubic_ang 170.09

PM7_Electron_Affinity_ev 4.077

PM7_Ionization_Energy_ev 13.896

PM7_Energy_Gap_ev 9.819

PM7_Global_Hardness_ev 4.9095

PM7_Global_Softness_ev 0.2036867298095529

PM7_Chemical_Potential_ev -8.9865

PM7_Electronigativity_ev 8.9865

PM7_Back_Donation_Energy_ev -1.227375

PM7_Electrophilicity_ev 8.224583180568287

OPENEYE_Name [amino(1-piperidyl)methylene]ammonium

SMILES C(=[NH2+])(N1CCCCC1)N

Canonical_SMILES NC(=[NH2])N1CCCCC1

InChI 1/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)/p+1/fC6H14N3/h7-8H2/q+1

InChI_3D 1S/C6H14N3/c7-6(8)9-4-2-1-3-5-9/h1-5,7-8H2

AuxInfo 1/1/N:2,3,4,5,6,1,7,9,8/E:(2,3)(4,5)(7,8)/F:m/E:m/rA:23nCCCCCCN+NNHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;d1;s1s5s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;s7;/rC:0,3.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,4.2604,0;0,2.0104,0;-.866,4.2604,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.866,4.7604,0;-1.299,4.0104,0;-.866,4.7604,0;1.299,4.0104,0;

Duplicates CHEMBL103102_s0_p7;CHEMBL216318_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103102_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103102_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103102_s0_p7.sdf

Formula	C₆H₁₄N₃
MW	128.2
InChIKey	QUUYRYYUKNNNNS-SQFGDFHPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
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	-0.13
logP	1.3179
PSA	55.28
MR	42.9138
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.18922
PM7_Total_Energy_ev	-1478.67707
PM7_Electronic_Energy_ev	-8103.4106
PM7_Dipole_Debye	5.19285
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.896
PM7_LUMO_Energy_ev	-4.077
PM7_COSMO_Area_square_ang	169.17
PM7_COSMO_Volue_cubic_ang	170.09
PM7_Electron_Affinity_ev	4.077
PM7_Ionization_Energy_ev	13.896
PM7_Energy_Gap_ev	9.819
PM7_Global_Hardness_ev	4.9095
PM7_Global_Softness_ev	0.2036867298095529
PM7_Chemical_Potential_ev	-8.9865
PM7_Electronigativity_ev	8.9865
PM7_Back_Donation_Energy_ev	-1.227375
PM7_Electrophilicity_ev	8.224583180568287
OPENEYE_Name	[amino(1-piperidyl)methylene]ammonium
SMILES	C(=[NH2+])(N1CCCCC1)N
Canonical_SMILES	NC(=[NH2])N1CCCCC1
InChI	1/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)/p+1/fC6H14N3/h7-8H2/q+1
InChI_3D	1S/C6H14N3/c7-6(8)9-4-2-1-3-5-9/h1-5,7-8H2
AuxInfo	1/1/N:2,3,4,5,6,1,7,9,8/E:(2,3)(4,5)(7,8)/F:m/E:m/rA:23nCCCCCCN+NNHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;d1;s1s5s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;s7;/rC:0,3.7604,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.866,4.2604,0;0,2.0104,0;-.866,4.2604,0;.321,-.3833,0;-.321,-.3833,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.866,4.7604,0;-1.299,4.0104,0;-.866,4.7604,0;1.299,4.0104,0;
Duplicates	CHEMBL103102_s0_p7;CHEMBL216318_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103102_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103102_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103102_s0_p7.sdf