CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2639_s0_p0 (726)

Formula C₆H₈ClN₇O

MW 229.63

InChIKey XSDQTOBWRPYKKA-BCNHUQFLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.01

logP 1.271

PSA 156.79

MR 55.1451

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.13401

PM7_Total_Energy_ev -2710.16014

PM7_Electronic_Energy_ev -15253.49524

PM7_Dipole_Debye 6.87233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.212

PM7_LUMO_Energy_ev -1.399

PM7_COSMO_Area_square_ang 229.76

PM7_COSMO_Volue_cubic_ang 232.65

PM7_Electron_Affinity_ev 1.399

PM7_Ionization_Energy_ev 9.212

PM7_Energy_Gap_ev 7.813

PM7_Global_Hardness_ev 3.9065

PM7_Global_Softness_ev 0.2559836170485089

PM7_Chemical_Potential_ev -5.3055

PM7_Electronigativity_ev 5.3055

PM7_Back_Donation_Energy_ev -0.976625

PM7_Electrophilicity_ev 3.602755695635479

OPENEYE_Name 3,5-diamino-~{N}-carbamimidoyl-6-chloro-pyrazine-2-carboxamide

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

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

InChI 1/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)/f/h10,14H,8-9,11H2

InChI_3D 1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)

AuxInfo 1/1/N:1,4,2,3,5,6,15,10,11,9,12,7,8,13,14/E:(10,11)/F:m/rA:23nCCCCCCNNNNNNNOClHHHHHHHH/rB:d1;;s3;s1;;s1d4;s2d3;w6;s2;s3;s6;s5s6;d5;s4;s9;s10;s10;s11;s11;s12;s12;s13;/rC: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;-3.0361,2.7463,0;-.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;

Duplicates ChEBI2639_s0_p0;ChEBI2640_m1_s0_p0;ChEBI84743_m1_s0_p0;ChEBI84745_m2_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2639_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2639_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2639_s0_p0.sdf

Formula	C₆H₈ClN₇O
MW	229.63
InChIKey	XSDQTOBWRPYKKA-BCNHUQFLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.01
logP	1.271
PSA	156.79
MR	55.1451
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.13401
PM7_Total_Energy_ev	-2710.16014
PM7_Electronic_Energy_ev	-15253.49524
PM7_Dipole_Debye	6.87233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.212
PM7_LUMO_Energy_ev	-1.399
PM7_COSMO_Area_square_ang	229.76
PM7_COSMO_Volue_cubic_ang	232.65
PM7_Electron_Affinity_ev	1.399
PM7_Ionization_Energy_ev	9.212
PM7_Energy_Gap_ev	7.813
PM7_Global_Hardness_ev	3.9065
PM7_Global_Softness_ev	0.2559836170485089
PM7_Chemical_Potential_ev	-5.3055
PM7_Electronigativity_ev	5.3055
PM7_Back_Donation_Energy_ev	-0.976625
PM7_Electrophilicity_ev	3.602755695635479
OPENEYE_Name	3,5-diamino-~{N}-carbamimidoyl-6-chloro-pyrazine-2-carboxamide
SMILES	c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=N)N
Canonical_SMILES	NC(=N)NC(=O)c1nc(Cl)c(nc1N)N
InChI	1/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)/f/h10,14H,8-9,11H2
InChI_3D	1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
AuxInfo	1/1/N:1,4,2,3,5,6,15,10,11,9,12,7,8,13,14/E:(10,11)/F:m/rA:23nCCCCCCNNNNNNNOClHHHHHHHH/rB:d1;;s3;s1;;s1d4;s2d3;w6;s2;s3;s6;s5s6;d5;s4;s9;s10;s10;s11;s11;s12;s12;s13;/rC: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;-3.0361,2.7463,0;-.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;
Duplicates	ChEBI2639_s0_p0;ChEBI2640_m1_s0_p0;ChEBI84743_m1_s0_p0;ChEBI84745_m2_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2639_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2639_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2639_s0_p0.sdf