CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105626 (5828)

Formula C₇H₁₆N₃O

MW 158.22

InChIKey PAQWWZBMWXFOJE-CWWLUFEJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.32

logP 0.0541

PSA 46.33

MR 51.6244

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.07119

PM7_Total_Energy_ev -1923.40527

PM7_Electronic_Energy_ev -11458.27009

PM7_Dipole_Debye 8.9341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.298

PM7_LUMO_Energy_ev -4.32

PM7_COSMO_Area_square_ang 191.27

PM7_COSMO_Volue_cubic_ang 208.08

PM7_Electron_Affinity_ev 4.32

PM7_Ionization_Energy_ev 13.298

PM7_Energy_Gap_ev 8.978

PM7_Global_Hardness_ev 4.489

PM7_Global_Softness_ev 0.2227667631989307

PM7_Chemical_Potential_ev -8.809

PM7_Electronigativity_ev 8.809

PM7_Back_Donation_Energy_ev -1.12225

PM7_Electrophilicity_ev 8.643181220761862

OPENEYE_Name 4,4-dimethylpiperazin-4-ium-1-carboxamide

SMILES C(=O)(N1CC[N+](CC1)(C)C)N

Canonical_SMILES NC(=O)N1CC[N+](CC1)(C)C

InChI 1/C7H15N3O/c1-10(2)5-3-9(4-6-10)7(8)11/h3-6H2,1-2H3,(H-,8,11)/p+1/fC7H16N3O/h8H2/q+1

InChI_3D 1S/C7H15N3O/c1-10(2)5-3-9(4-6-10)7(8)11/h3-6H2,1-2H3,(H-,8,11)/p+1

AuxInfo 1/5/N:6,7,2,3,4,5,1,9,8,10,11/E:(1,2)(3,4)(5,6)/F:m/E:m/CRV:10+1,11-1/rA:27nCCCCCCCNNN+OHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s1s2s3;s1;s4s5s6s7;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;/rC:.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;1.9949,2.851,0;.8674,-.4976,0;1.7334,-1.9976,0;.8674,1.5126,0;.0014,-1.9976,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;2.3773,2.5289,0;1.6125,3.1731,0;2.317,3.2334,0;2.1664,-1.7476,0;1.7334,-2.4976,0;

Duplicates CHEMBL105626

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105626.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105626.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105626.sdf

Formula	C₇H₁₆N₃O
MW	158.22
InChIKey	PAQWWZBMWXFOJE-CWWLUFEJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.32
logP	0.0541
PSA	46.33
MR	51.6244
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.07119
PM7_Total_Energy_ev	-1923.40527
PM7_Electronic_Energy_ev	-11458.27009
PM7_Dipole_Debye	8.9341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.298
PM7_LUMO_Energy_ev	-4.32
PM7_COSMO_Area_square_ang	191.27
PM7_COSMO_Volue_cubic_ang	208.08
PM7_Electron_Affinity_ev	4.32
PM7_Ionization_Energy_ev	13.298
PM7_Energy_Gap_ev	8.978
PM7_Global_Hardness_ev	4.489
PM7_Global_Softness_ev	0.2227667631989307
PM7_Chemical_Potential_ev	-8.809
PM7_Electronigativity_ev	8.809
PM7_Back_Donation_Energy_ev	-1.12225
PM7_Electrophilicity_ev	8.643181220761862
OPENEYE_Name	4,4-dimethylpiperazin-4-ium-1-carboxamide
SMILES	C(=O)(N1CC[N+](CC1)(C)C)N
Canonical_SMILES	NC(=O)N1CC[N+](CC1)(C)C
InChI	1/C7H15N3O/c1-10(2)5-3-9(4-6-10)7(8)11/h3-6H2,1-2H3,(H-,8,11)/p+1/fC7H16N3O/h8H2/q+1
InChI_3D	1S/C7H15N3O/c1-10(2)5-3-9(4-6-10)7(8)11/h3-6H2,1-2H3,(H-,8,11)/p+1
AuxInfo	1/5/N:6,7,2,3,4,5,1,9,8,10,11/E:(1,2)(3,4)(5,6)/F:m/E:m/CRV:10+1,11-1/rA:27nCCCCCCCNNN+OHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s1s2s3;s1;s4s5s6s7;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;/rC:.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-.2601,2.851,0;1.9949,2.851,0;.8674,-.4976,0;1.7334,-1.9976,0;.8674,1.5126,0;.0014,-1.9976,0;-.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;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;2.3773,2.5289,0;1.6125,3.1731,0;2.317,3.2334,0;2.1664,-1.7476,0;1.7334,-2.4976,0;
Duplicates	CHEMBL105626
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105626.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105626.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105626.sdf