CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34919_s0_p0_t0 (11352)

Formula C₁₂H₁₂ClN₇O

MW 305.73

InChIKey NIOHELZQFBGCEO-FJPVFHEKNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 1

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 1.46

logP 2.7971

PSA 142.8

MR 81.2644

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.4863

PM7_Total_Energy_ev -3500.83401

PM7_Electronic_Energy_ev -23288.13432

PM7_Dipole_Debye 7.75493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.494

PM7_LUMO_Energy_ev -1.476

PM7_COSMO_Area_square_ang 309.01

PM7_COSMO_Volue_cubic_ang 326.05

PM7_Electron_Affinity_ev 1.476

PM7_Ionization_Energy_ev 8.494

PM7_Energy_Gap_ev 7.018

PM7_Global_Hardness_ev 3.509

PM7_Global_Softness_ev 0.28498147620404674

PM7_Chemical_Potential_ev -4.985

PM7_Electronigativity_ev 4.985

PM7_Back_Donation_Energy_ev -0.87725

PM7_Electrophilicity_ev 3.540926902251354

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

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

Canonical_SMILES N=C(NC(=O)c1nc(Cl)c(nc1N)N)Nc1ccccc1

InChI 1/C12H12ClN7O/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6/h1-5H,(H4,14,15,19)(H3,16,17,20,21)/f/h16-17,20H,14-15H2

InChI_3D 1S/C12H12ClN7O/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6/h1-5H,(H4,14,15,19)(H3,16,17,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,8,9,11,12,21,16,17,15,18,13,14,19,20/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s7;;s7d10;s8d9;w12;s8;s9;s6s12;s11s12;d11;s10;s1;s2;s3;s4;s5;s15;s16;s16;s17;s17;s18;s19;/rC:-4.3521,5.4977,0;-4.3521,4.4977,0;-3.489,6.0028,0;-3.4802,3.9976,0;-2.617,5.5027,0;-2.6082,4.4976,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;-.8675,1.5026,0;-1.7378,3.0001,0;.8674,1.5126,0;.8674,-.4976,0;-2.6024,2.4976,0;-.8653,-.5012,0;2.6001,-.5012,0;-1.7407,4.0001,0;-.8704,2.5026,0;-1.732,1.0001,0;2.6023,1.5026,0;-4.7859,5.7465,0;-4.7848,4.2471,0;-3.4912,6.5028,0;-3.4802,3.4976,0;-2.1855,5.7552,0;-2.601,1.9976,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.0335,-.2518,0;2.5994,-1.0012,0;-1.3084,4.2513,0;-.4381,2.7538,0;

Duplicates ChEBI34919_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34919_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34919_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34919_s0_p0_t0.sdf

Formula	C₁₂H₁₂ClN₇O
MW	305.73
InChIKey	NIOHELZQFBGCEO-FJPVFHEKNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	1
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	1.46
logP	2.7971
PSA	142.8
MR	81.2644
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.4863
PM7_Total_Energy_ev	-3500.83401
PM7_Electronic_Energy_ev	-23288.13432
PM7_Dipole_Debye	7.75493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.494
PM7_LUMO_Energy_ev	-1.476
PM7_COSMO_Area_square_ang	309.01
PM7_COSMO_Volue_cubic_ang	326.05
PM7_Electron_Affinity_ev	1.476
PM7_Ionization_Energy_ev	8.494
PM7_Energy_Gap_ev	7.018
PM7_Global_Hardness_ev	3.509
PM7_Global_Softness_ev	0.28498147620404674
PM7_Chemical_Potential_ev	-4.985
PM7_Electronigativity_ev	4.985
PM7_Back_Donation_Energy_ev	-0.87725
PM7_Electrophilicity_ev	3.540926902251354
OPENEYE_Name	3,5-diamino-6-chloro-~{N}-(~{N}-phenylcarbamimidoyl)pyrazine-2-carboxamide
SMILES	c1ccc(cc1)NC(=N)NC(=O)c2c(nc(c(n2)Cl)N)N
Canonical_SMILES	N=C(NC(=O)c1nc(Cl)c(nc1N)N)Nc1ccccc1
InChI	1/C12H12ClN7O/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6/h1-5H,(H4,14,15,19)(H3,16,17,20,21)/f/h16-17,20H,14-15H2
InChI_3D	1S/C12H12ClN7O/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6/h1-5H,(H4,14,15,19)(H3,16,17,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,8,9,11,12,21,16,17,15,18,13,14,19,20/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCNNNNNNNOClHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s7;;s7d10;s8d9;w12;s8;s9;s6s12;s11s12;d11;s10;s1;s2;s3;s4;s5;s15;s16;s16;s17;s17;s18;s19;/rC:-4.3521,5.4977,0;-4.3521,4.4977,0;-3.489,6.0028,0;-3.4802,3.9976,0;-2.617,5.5027,0;-2.6082,4.4976,0;0,1.0051,0;;1.7348,0,0;1.7348,1.0051,0;-.8675,1.5026,0;-1.7378,3.0001,0;.8674,1.5126,0;.8674,-.4976,0;-2.6024,2.4976,0;-.8653,-.5012,0;2.6001,-.5012,0;-1.7407,4.0001,0;-.8704,2.5026,0;-1.732,1.0001,0;2.6023,1.5026,0;-4.7859,5.7465,0;-4.7848,4.2471,0;-3.4912,6.5028,0;-3.4802,3.4976,0;-2.1855,5.7552,0;-2.601,1.9976,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.0335,-.2518,0;2.5994,-1.0012,0;-1.3084,4.2513,0;-.4381,2.7538,0;
Duplicates	ChEBI34919_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34919_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34919_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34919_s0_p0_t0.sdf