CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34558_s0_p0_t1 (11064)

Formula C₁₃H₁₅ClN₇O

MW 320.76

InChIKey KXDROGADUISDGY-GGJHRYGINA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.83

logP 3.0069

PSA 156.79

MR 85.4961

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 166.70158

PM7_Total_Energy_ev -3658.61941

PM7_Electronic_Energy_ev -25583.40306

PM7_Dipole_Debye 3.61473

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.115

PM7_LUMO_Energy_ev -4.376

PM7_COSMO_Area_square_ang 330.25

PM7_COSMO_Volue_cubic_ang 353.84

PM7_Electron_Affinity_ev 4.376

PM7_Ionization_Energy_ev 12.115

PM7_Energy_Gap_ev 7.739

PM7_Global_Hardness_ev 3.8695

PM7_Global_Softness_ev 0.2584313218762114

PM7_Chemical_Potential_ev -8.2455

PM7_Electronigativity_ev 8.2455

PM7_Back_Donation_Energy_ev -0.967375

PM7_Electrophilicity_ev 8.785149276392298

OPENEYE_Name (~{E})-[amino-[(3,5-diamino-6-chloro-pyrazine-2-carbonyl)amino]methylene]-benzyl-ammonium

SMILES c1ccc(cc1)C[NH+]=C(N)NC(=O)c2c(nc(c(n2)Cl)N)N

Canonical_SMILES N/C(=[NH]Cc1ccccc1)/NC(=O)c1nc(Cl)c(nc1N)N

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)/p+1/fC13H15ClN7O/h18,21H,15-17H2/q+1

InChI_3D 1S/C13H15ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5,18H,6,17H2,(H,21,22)(H4,15,16,20)/b18-13+

AuxInfo 1/1/N:1,2,3,4,5,13,6,7,10,8,9,11,12,22,16,17,18,20,14,15,19,21/E:(2,3)(4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNNNNNN+OClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s7;;s6;s7d10;s8d9;s8;s9;s12;s11s12;w12s13;d11;s10;s1;s2;s3;s4;s5;s13;s13;s16;s16;s17;s17;s18;s18;s19;s20;/rC:-6.0813,4.4927,0;-6.0813,3.4927,0;-5.2181,4.9978,0;-5.2093,2.9926,0;-4.3462,4.4977,0;-4.3373,3.4926,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;-.8675,1.5026,0;-1.7378,3.0001,0;-3.4699,2.9951,0;.8674,1.5126,0;.8674,-.4976,0;-.8653,-.5012,0;2.6001,-.5012,0;-1.7407,4.0001,0;-.8704,2.5026,0;-2.6024,2.4976,0;-1.732,1.0001,0;2.6023,1.5026,0;-6.515,4.7415,0;-6.514,3.2421,0;-5.2203,5.4978,0;-5.2094,2.4926,0;-3.9146,4.7502,0;-3.7186,2.5613,0;-3.2211,3.4288,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.0335,-.2518,0;2.5994,-1.0012,0;-1.3084,4.2513,0;-2.1744,4.2488,0;-.4381,2.7538,0;-2.601,1.9976,0;

Duplicates ChEBI34558_s0_p0_t1;ChEBI34558_s0_p7_t0;ChEBI34558_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34558_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34558_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34558_s0_p0_t1.sdf

Formula	C₁₃H₁₅ClN₇O
MW	320.76
InChIKey	KXDROGADUISDGY-GGJHRYGINA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.83
logP	3.0069
PSA	156.79
MR	85.4961
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	166.70158
PM7_Total_Energy_ev	-3658.61941
PM7_Electronic_Energy_ev	-25583.40306
PM7_Dipole_Debye	3.61473
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.115
PM7_LUMO_Energy_ev	-4.376
PM7_COSMO_Area_square_ang	330.25
PM7_COSMO_Volue_cubic_ang	353.84
PM7_Electron_Affinity_ev	4.376
PM7_Ionization_Energy_ev	12.115
PM7_Energy_Gap_ev	7.739
PM7_Global_Hardness_ev	3.8695
PM7_Global_Softness_ev	0.2584313218762114
PM7_Chemical_Potential_ev	-8.2455
PM7_Electronigativity_ev	8.2455
PM7_Back_Donation_Energy_ev	-0.967375
PM7_Electrophilicity_ev	8.785149276392298
OPENEYE_Name	(~{E})-[amino-[(3,5-diamino-6-chloro-pyrazine-2-carbonyl)amino]methylene]-benzyl-ammonium
SMILES	c1ccc(cc1)C[NH+]=C(N)NC(=O)c2c(nc(c(n2)Cl)N)N
Canonical_SMILES	N/C(=[NH]Cc1ccccc1)/NC(=O)c1nc(Cl)c(nc1N)N
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)/p+1/fC13H15ClN7O/h18,21H,15-17H2/q+1
InChI_3D	1S/C13H15ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5,18H,6,17H2,(H,21,22)(H4,15,16,20)/b18-13+
AuxInfo	1/1/N:1,2,3,4,5,13,6,7,10,8,9,11,12,22,16,17,18,20,14,15,19,21/E:(2,3)(4,5)/F:m/E:m/rA:37nCCCCCCCCCCCCCNNNNNNN+OClHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s7;;s6;s7d10;s8d9;s8;s9;s12;s11s12;w12s13;d11;s10;s1;s2;s3;s4;s5;s13;s13;s16;s16;s17;s17;s18;s18;s19;s20;/rC:-6.0813,4.4927,0;-6.0813,3.4927,0;-5.2181,4.9978,0;-5.2093,2.9926,0;-4.3462,4.4977,0;-4.3373,3.4926,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;-.8675,1.5026,0;-1.7378,3.0001,0;-3.4699,2.9951,0;.8674,1.5126,0;.8674,-.4976,0;-.8653,-.5012,0;2.6001,-.5012,0;-1.7407,4.0001,0;-.8704,2.5026,0;-2.6024,2.4976,0;-1.732,1.0001,0;2.6023,1.5026,0;-6.515,4.7415,0;-6.514,3.2421,0;-5.2203,5.4978,0;-5.2094,2.4926,0;-3.9146,4.7502,0;-3.7186,2.5613,0;-3.2211,3.4288,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.0335,-.2518,0;2.5994,-1.0012,0;-1.3084,4.2513,0;-2.1744,4.2488,0;-.4381,2.7538,0;-2.601,1.9976,0;
Duplicates	ChEBI34558_s0_p0_t1;ChEBI34558_s0_p7_t0;ChEBI34558_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34558_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34558_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34558_s0_p0_t1.sdf