CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34467_s0_p0 (10977)

Formula C₈H₁₂ClN₇O

MW 257.68

InChIKey AZRZBCASYOBNKQ-BGKIWXMHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 1.1736

PSA 134.01

MR 64.9477

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.62739

PM7_Total_Energy_ev -3009.49907

PM7_Electronic_Energy_ev -18751.90984

PM7_Dipole_Debye 6.48156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.477

PM7_LUMO_Energy_ev -1.321

PM7_COSMO_Area_square_ang 262.25

PM7_COSMO_Volue_cubic_ang 278.64

PM7_Electron_Affinity_ev 1.321

PM7_Ionization_Energy_ev 8.477

PM7_Energy_Gap_ev 7.156

PM7_Global_Hardness_ev 3.578

PM7_Global_Softness_ev 0.27948574622694244

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -0.8945

PM7_Electrophilicity_ev 3.353857043040805

OPENEYE_Name 3,5-diamino-6-chloro-~{N}-(~{N},~{N}-dimethylcarbamimidoyl)pyrazine-2-carboxamide

SMILES c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N(C)C

Canonical_SMILES CN(C(=N)NC(=O)c1nc(Cl)c(nc1N)N)C

InChI 1/C8H12ClN7O/c1-16(2)8(12)15-7(17)3-5(10)14-6(11)4(9)13-3/h1-2H3,(H4,10,11,14)(H2,12,15,17)/f/h12,15H,10-11H2

InChI_3D 1S/C8H12ClN7O/c1-16(2)8(12)15-7(17)3-5(10)14-6(11)4(9)13-3/h1-2H3,(H4,10,11,14)(H2,12,15,17)

AuxInfo 1/1/N:7,8,1,4,2,3,5,6,17,12,13,11,9,10,14,15,16/E:(1,2)/F:m/E:m/rA:29nCCCCCCCCNNNNNNNOClHHHHHHHHHHHH/rB:d1;;s3;s1;;;;s1d4;s2d3;w6;s2;s3;s5s6;s6s7s8;d5;s4;s7;s7;s7;s8;s8;s8;s11;s12;s12;s13;s13;s14;/rC:0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;-.8675,1.5026,0;-1.7378,3.0001,0;-2.6082,4.4976,0;-.8761,4.5026,0;.8674,1.5126,0;.8674,-.4976,0;-2.6024,2.4976,0;-.8653,-.5012,0;2.6001,-.5012,0;-.8704,2.5026,0;-1.7407,4.0001,0;-1.732,1.0001,0;2.6023,1.5026,0;-2.8569,4.0638,0;-2.3594,4.9313,0;-3.0419,4.7463,0;-1.1274,4.9349,0;-.6249,4.0703,0;-.4438,4.7538,0;-3.0361,2.7463,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.0335,-.2518,0;2.5994,-1.0012,0;-.4381,2.7538,0;

Duplicates ChEBI34467_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34467_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34467_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34467_s0_p0.sdf

Formula	C₈H₁₂ClN₇O
MW	257.68
InChIKey	AZRZBCASYOBNKQ-BGKIWXMHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	1.1736
PSA	134.01
MR	64.9477
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.62739
PM7_Total_Energy_ev	-3009.49907
PM7_Electronic_Energy_ev	-18751.90984
PM7_Dipole_Debye	6.48156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.477
PM7_LUMO_Energy_ev	-1.321
PM7_COSMO_Area_square_ang	262.25
PM7_COSMO_Volue_cubic_ang	278.64
PM7_Electron_Affinity_ev	1.321
PM7_Ionization_Energy_ev	8.477
PM7_Energy_Gap_ev	7.156
PM7_Global_Hardness_ev	3.578
PM7_Global_Softness_ev	0.27948574622694244
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-0.8945
PM7_Electrophilicity_ev	3.353857043040805
OPENEYE_Name	3,5-diamino-6-chloro-~{N}-(~{N},~{N}-dimethylcarbamimidoyl)pyrazine-2-carboxamide
SMILES	c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N(C)C
Canonical_SMILES	CN(C(=N)NC(=O)c1nc(Cl)c(nc1N)N)C
InChI	1/C8H12ClN7O/c1-16(2)8(12)15-7(17)3-5(10)14-6(11)4(9)13-3/h1-2H3,(H4,10,11,14)(H2,12,15,17)/f/h12,15H,10-11H2
InChI_3D	1S/C8H12ClN7O/c1-16(2)8(12)15-7(17)3-5(10)14-6(11)4(9)13-3/h1-2H3,(H4,10,11,14)(H2,12,15,17)
AuxInfo	1/1/N:7,8,1,4,2,3,5,6,17,12,13,11,9,10,14,15,16/E:(1,2)/F:m/E:m/rA:29nCCCCCCCCNNNNNNNOClHHHHHHHHHHHH/rB:d1;;s3;s1;;;;s1d4;s2d3;w6;s2;s3;s5s6;s6s7s8;d5;s4;s7;s7;s7;s8;s8;s8;s11;s12;s12;s13;s13;s14;/rC:0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;-.8675,1.5026,0;-1.7378,3.0001,0;-2.6082,4.4976,0;-.8761,4.5026,0;.8674,1.5126,0;.8674,-.4976,0;-2.6024,2.4976,0;-.8653,-.5012,0;2.6001,-.5012,0;-.8704,2.5026,0;-1.7407,4.0001,0;-1.732,1.0001,0;2.6023,1.5026,0;-2.8569,4.0638,0;-2.3594,4.9313,0;-3.0419,4.7463,0;-1.1274,4.9349,0;-.6249,4.0703,0;-.4438,4.7538,0;-3.0361,2.7463,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.0335,-.2518,0;2.5994,-1.0012,0;-.4381,2.7538,0;
Duplicates	ChEBI34467_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34467_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34467_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34467_s0_p0.sdf