CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103102_s0_p0 (3195)

Formula C₆H₁₃N₃

MW 127.19

InChIKey QUUYRYYUKNNNNS-KDOJDUBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

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 -0.13

logP 1.1037

PSA 53.11

MR 41.9511

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.08135

PM7_Total_Energy_ev -1470.73556

PM7_Electronic_Energy_ev -7946.79596

PM7_Dipole_Debye 4.43888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.707

PM7_LUMO_Energy_ev 1.675

PM7_COSMO_Area_square_ang 165.62

PM7_COSMO_Volue_cubic_ang 168.48

PM7_Electron_Affinity_ev -1.675

PM7_Ionization_Energy_ev 8.707

PM7_Energy_Gap_ev 10.382

PM7_Global_Hardness_ev 5.191

PM7_Global_Softness_ev 0.19264110961279138

PM7_Chemical_Potential_ev -3.516

PM7_Electronigativity_ev 3.516

PM7_Back_Donation_Energy_ev -1.29775

PM7_Electrophilicity_ev 1.190739356578694

OPENEYE_Name piperidine-1-carboxamidine

SMILES C(=N)(N1CCCCC1)N

Canonical_SMILES NC(=N)N1CCCCC1

InChI 1/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)/f/h7H,8H2

InChI_3D 1S/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)

AuxInfo 1/1/N:2,3,4,5,6,1,7,9,8/E:(2,3)(4,5)(7,8)/F:m/E:(2,3)(4,5)/rA:22nCCCCCCNNNHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;w1;s1s5s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;/rC:0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,3.5104,0;0,2.0104,0;.866,3.5104,0;.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;-.866,4.0104,0;.866,4.0104,0;1.299,3.2604,0;

Duplicates CHEMBL103102_s0_p0;CHEMBL216318_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103102_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103102_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103102_s0_p0.sdf

Formula	C₆H₁₃N₃
MW	127.19
InChIKey	QUUYRYYUKNNNNS-KDOJDUBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
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	-0.13
logP	1.1037
PSA	53.11
MR	41.9511
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.08135
PM7_Total_Energy_ev	-1470.73556
PM7_Electronic_Energy_ev	-7946.79596
PM7_Dipole_Debye	4.43888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.707
PM7_LUMO_Energy_ev	1.675
PM7_COSMO_Area_square_ang	165.62
PM7_COSMO_Volue_cubic_ang	168.48
PM7_Electron_Affinity_ev	-1.675
PM7_Ionization_Energy_ev	8.707
PM7_Energy_Gap_ev	10.382
PM7_Global_Hardness_ev	5.191
PM7_Global_Softness_ev	0.19264110961279138
PM7_Chemical_Potential_ev	-3.516
PM7_Electronigativity_ev	3.516
PM7_Back_Donation_Energy_ev	-1.29775
PM7_Electrophilicity_ev	1.190739356578694
OPENEYE_Name	piperidine-1-carboxamidine
SMILES	C(=N)(N1CCCCC1)N
Canonical_SMILES	NC(=N)N1CCCCC1
InChI	1/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)/f/h7H,8H2
InChI_3D	1S/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)
AuxInfo	1/1/N:2,3,4,5,6,1,7,9,8/E:(2,3)(4,5)(7,8)/F:m/E:(2,3)(4,5)/rA:22nCCCCCCNNNHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;w1;s1s5s6;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s9;/rC:0,3.0104,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.866,3.5104,0;0,2.0104,0;.866,3.5104,0;.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;-.866,4.0104,0;.866,4.0104,0;1.299,3.2604,0;
Duplicates	CHEMBL103102_s0_p0;CHEMBL216318_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103102_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103102_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103102_s0_p0.sdf