CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34558_s0_p0_t0 (11063)

Formula C₁₃H₁₄ClN₇O

MW 319.75

InChIKey KXDROGADUISDGY-XLZHGORNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 2.7927

PSA 142.8

MR 84.5334

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.55919

PM7_Total_Energy_ev -3650.52109

PM7_Electronic_Energy_ev -24897.78006

PM7_Dipole_Debye 6.55863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -1.321

PM7_COSMO_Area_square_ang 331.36

PM7_COSMO_Volue_cubic_ang 349.5

PM7_Electron_Affinity_ev 1.321

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 7.541

PM7_Global_Hardness_ev 3.7705

PM7_Global_Softness_ev 0.2652168147460549

PM7_Chemical_Potential_ev -5.0915

PM7_Electronigativity_ev 5.0915

PM7_Back_Donation_Energy_ev -0.942625

PM7_Electrophilicity_ev 3.4376571078106353

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

SMILES c1ccc(cc1)CNC(=N)NC(=O)c2c(nc(c(n2)Cl)N)N

Canonical_SMILES N=C(NC(=O)c1nc(Cl)c(nc1N)N)NCc1ccccc1

InChI 1/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)/f/h17-18,21H,15-16H2

InChI_3D 1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)

AuxInfo 1/1/N:1,2,3,4,5,13,6,7,10,8,9,11,12,22,17,18,16,20,14,15,19,21/E:(2,3)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s7;;s6;s7d10;s8d9;w12;s8;s9;s11s12;s12s13;d11;s10;s1;s2;s3;s4;s5;s13;s13;s16;s17;s17;s18;s18;s19;s20;/rC:-5.2196,5.9952,0;-5.2196,4.9952,0;-4.3565,6.5003,0;-4.3476,4.4951,0;-3.4845,6.0002,0;-3.4756,4.9951,0;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;.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;-5.6533,6.244,0;-5.6523,4.7446,0;-4.3586,7.0003,0;-4.3477,3.9951,0;-3.0529,6.2527,0;-2.8569,4.0638,0;-2.3594,4.9313,0;-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;-1.3084,4.2513,0;

Duplicates ChEBI34558_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34558_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34558_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34558_s0_p0_t0.sdf

Formula	C₁₃H₁₄ClN₇O
MW	319.75
InChIKey	KXDROGADUISDGY-XLZHGORNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	2.7927
PSA	142.8
MR	84.5334
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.55919
PM7_Total_Energy_ev	-3650.52109
PM7_Electronic_Energy_ev	-24897.78006
PM7_Dipole_Debye	6.55863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-1.321
PM7_COSMO_Area_square_ang	331.36
PM7_COSMO_Volue_cubic_ang	349.5
PM7_Electron_Affinity_ev	1.321
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	7.541
PM7_Global_Hardness_ev	3.7705
PM7_Global_Softness_ev	0.2652168147460549
PM7_Chemical_Potential_ev	-5.0915
PM7_Electronigativity_ev	5.0915
PM7_Back_Donation_Energy_ev	-0.942625
PM7_Electrophilicity_ev	3.4376571078106353
OPENEYE_Name	3,5-diamino-~{N}-(~{N}-benzylcarbamimidoyl)-6-chloro-pyrazine-2-carboxamide
SMILES	c1ccc(cc1)CNC(=N)NC(=O)c2c(nc(c(n2)Cl)N)N
Canonical_SMILES	N=C(NC(=O)c1nc(Cl)c(nc1N)N)NCc1ccccc1
InChI	1/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)/f/h17-18,21H,15-16H2
InChI_3D	1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)
AuxInfo	1/1/N:1,2,3,4,5,13,6,7,10,8,9,11,12,22,17,18,16,20,14,15,19,21/E:(2,3)(4,5)/F:m/E:m/rA:36nCCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s7;;s6;s7d10;s8d9;w12;s8;s9;s11s12;s12s13;d11;s10;s1;s2;s3;s4;s5;s13;s13;s16;s17;s17;s18;s18;s19;s20;/rC:-5.2196,5.9952,0;-5.2196,4.9952,0;-4.3565,6.5003,0;-4.3476,4.4951,0;-3.4845,6.0002,0;-3.4756,4.9951,0;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;.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;-5.6533,6.244,0;-5.6523,4.7446,0;-4.3586,7.0003,0;-4.3477,3.9951,0;-3.0529,6.2527,0;-2.8569,4.0638,0;-2.3594,4.9313,0;-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;-1.3084,4.2513,0;
Duplicates	ChEBI34558_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34558_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34558_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34558_s0_p0_t0.sdf