CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34919_s0_p0_t1 (11353)

Formula C₁₂H₁₃ClN₇O

MW 306.73

InChIKey NIOHELZQFBGCEO-XCXGMSRKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

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 0.78

logP 3.1384

PSA 156.79

MR 81.2471

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 172.20125

PM7_Total_Energy_ev -3508.64856

PM7_Electronic_Energy_ev -23668.93395

PM7_Dipole_Debye 3.30463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.166

PM7_LUMO_Energy_ev -4.574

PM7_COSMO_Area_square_ang 311.85

PM7_COSMO_Volue_cubic_ang 329.34

PM7_Electron_Affinity_ev 4.574

PM7_Ionization_Energy_ev 12.166

PM7_Energy_Gap_ev 7.592

PM7_Global_Hardness_ev 3.796

PM7_Global_Softness_ev 0.26343519494204426

PM7_Chemical_Potential_ev -8.37

PM7_Electronigativity_ev 8.37

PM7_Back_Donation_Energy_ev -0.949

PM7_Electrophilicity_ev 9.227726554267651

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

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

Canonical_SMILES N/C(=[NH]c1ccccc1)/NC(=O)c1nc(Cl)c(nc1N)N

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)/p+1/fC12H13ClN7O/h17,20H,14-16H2/q+1

InChI_3D 1S/C12H13ClN7O/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6/h1-5,17H,16H2,(H,20,21)(H4,14,15,19)/b17-12+

AuxInfo 1/1/N:1,2,3,4,5,6,7,10,8,9,11,12,21,15,16,17,19,13,14,18,20/E:(2,3)(4,5)/F:m/E:m/rA:34nCCCCCCCCCCCCNNNNNNN+OClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s7;;s7d10;s8d9;s8;s9;s12;s11s12;s6w12;d11;s10;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s19;/rC:-5.0027,5.8709,0;-5.0027,4.8708,0;-4.1396,6.3759,0;-4.1308,4.3708,0;-3.2676,5.8758,0;-3.2588,4.8707,0;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;-.8653,-.5012,0;2.6001,-.5012,0;-2.6024,2.4976,0;-.8704,2.5026,0;-1.7407,4.0001,0;-1.732,1.0001,0;2.6023,1.5026,0;-5.4365,6.1196,0;-5.4354,4.6202,0;-4.1418,6.8759,0;-4.1308,3.8708,0;-2.8361,6.1283,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.0335,-.2518,0;2.5994,-1.0012,0;-3.0361,2.7463,0;-2.601,1.9976,0;-.4381,2.7538,0;-1.3084,4.2513,0;

Duplicates ChEBI34919_s0_p0_t1;ChEBI34919_s0_p7_t0;ChEBI34919_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34919_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34919_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34919_s0_p0_t1.sdf

Formula	C₁₂H₁₃ClN₇O
MW	306.73
InChIKey	NIOHELZQFBGCEO-XCXGMSRKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
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	0.78
logP	3.1384
PSA	156.79
MR	81.2471
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	172.20125
PM7_Total_Energy_ev	-3508.64856
PM7_Electronic_Energy_ev	-23668.93395
PM7_Dipole_Debye	3.30463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.166
PM7_LUMO_Energy_ev	-4.574
PM7_COSMO_Area_square_ang	311.85
PM7_COSMO_Volue_cubic_ang	329.34
PM7_Electron_Affinity_ev	4.574
PM7_Ionization_Energy_ev	12.166
PM7_Energy_Gap_ev	7.592
PM7_Global_Hardness_ev	3.796
PM7_Global_Softness_ev	0.26343519494204426
PM7_Chemical_Potential_ev	-8.37
PM7_Electronigativity_ev	8.37
PM7_Back_Donation_Energy_ev	-0.949
PM7_Electrophilicity_ev	9.227726554267651
OPENEYE_Name	(~{E})-[amino-[(3,5-diamino-6-chloro-pyrazine-2-carbonyl)amino]methylene]-phenyl-ammonium
SMILES	c1ccc(cc1)[NH+]=C(N)NC(=O)c2c(nc(c(n2)Cl)N)N
Canonical_SMILES	N/C(=[NH]c1ccccc1)/NC(=O)c1nc(Cl)c(nc1N)N
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)/p+1/fC12H13ClN7O/h17,20H,14-16H2/q+1
InChI_3D	1S/C12H13ClN7O/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6/h1-5,17H,16H2,(H,20,21)(H4,14,15,19)/b17-12+
AuxInfo	1/1/N:1,2,3,4,5,6,7,10,8,9,11,12,21,15,16,17,19,13,14,18,20/E:(2,3)(4,5)/F:m/E:m/rA:34nCCCCCCCCCCCCNNNNNNN+OClHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;s7;;s7d10;s8d9;s8;s9;s12;s11s12;s6w12;d11;s10;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s19;/rC:-5.0027,5.8709,0;-5.0027,4.8708,0;-4.1396,6.3759,0;-4.1308,4.3708,0;-3.2676,5.8758,0;-3.2588,4.8707,0;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;-.8653,-.5012,0;2.6001,-.5012,0;-2.6024,2.4976,0;-.8704,2.5026,0;-1.7407,4.0001,0;-1.732,1.0001,0;2.6023,1.5026,0;-5.4365,6.1196,0;-5.4354,4.6202,0;-4.1418,6.8759,0;-4.1308,3.8708,0;-2.8361,6.1283,0;-.8646,-1.0012,0;-1.2987,-.2518,0;3.0335,-.2518,0;2.5994,-1.0012,0;-3.0361,2.7463,0;-2.601,1.9976,0;-.4381,2.7538,0;-1.3084,4.2513,0;
Duplicates	ChEBI34919_s0_p0_t1;ChEBI34919_s0_p7_t0;ChEBI34919_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34919_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34919_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34919_s0_p0_t1.sdf