CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34467_s0_p7 (10978)

Formula C₈H₁₃ClN₇O

MW 258.69

InChIKey AZRZBCASYOBNKQ-IVDXIXGLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.33

logP 1.3878

PSA 136.18

MR 65.9104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 140.57345

PM7_Total_Energy_ev -3017.67931

PM7_Electronic_Energy_ev -19060.75749

PM7_Dipole_Debye 7.79039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.175

PM7_LUMO_Energy_ev -4.46

PM7_COSMO_Area_square_ang 263.82

PM7_COSMO_Volue_cubic_ang 280.73

PM7_Electron_Affinity_ev 4.46

PM7_Ionization_Energy_ev 12.175

PM7_Energy_Gap_ev 7.715

PM7_Global_Hardness_ev 3.8575

PM7_Global_Softness_ev 0.2592352559948153

PM7_Chemical_Potential_ev -8.3175

PM7_Electronigativity_ev 8.3175

PM7_Back_Donation_Energy_ev -0.964375

PM7_Electrophilicity_ev 8.967052009073234

OPENEYE_Name [[(3,5-diamino-6-chloro-pyrazine-2-carbonyl)amino]-(dimethylamino)methylene]ammonium

SMILES c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=[NH2+])N(C)C

Canonical_SMILES CN(C(=[NH2])NC(=O)c1nc(Cl)c(nc1N)N)C

InChI 1/C8H12ClN7O/c1-16(2)8(12)15-7(17)3-5(10)14-6(11)4(9)13-3/h1-2H3,(H4,10,11,14)(H2,12,15,17)/p+1/fC8H13ClN7O/h15H,10-12H2/q+1

InChI_3D 1S/C8H13ClN7O/c1-16(2)8(12)15-7(17)3-5(10)14-6(11)4(9)13-3/h12H2,1-2H3,(H,15,17)(H4,10,11,14)

AuxInfo 1/1/N:7,8,1,4,2,3,5,6,17,12,13,11,9,10,14,15,16/E:(1,2)/F:m/E:m/rA:30nCCCCCCCCNNN+NNNNOClHHHHHHHHHHHHH/rB:d1;;s3;s1;;;;s1d4;s2d3;d6;s2;s3;s5s6;s6s7s8;d5;s4;s7;s7;s7;s8;s8;s8;s11;s12;s12;s13;s13;s14;s11;/rC: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;-.8761,4.5026,0;.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;-2.8569,4.0638,0;-2.3594,4.9313,0;-3.0419,4.7463,0;-1.1274,4.9349,0;-.6249,4.0703,0;-.4438,4.7538,0;-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;-2.601,1.9976,0;

Duplicates ChEBI34467_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34467_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34467_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34467_s0_p7.sdf

Formula	C₈H₁₃ClN₇O
MW	258.69
InChIKey	AZRZBCASYOBNKQ-IVDXIXGLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.33
logP	1.3878
PSA	136.18
MR	65.9104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	140.57345
PM7_Total_Energy_ev	-3017.67931
PM7_Electronic_Energy_ev	-19060.75749
PM7_Dipole_Debye	7.79039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.175
PM7_LUMO_Energy_ev	-4.46
PM7_COSMO_Area_square_ang	263.82
PM7_COSMO_Volue_cubic_ang	280.73
PM7_Electron_Affinity_ev	4.46
PM7_Ionization_Energy_ev	12.175
PM7_Energy_Gap_ev	7.715
PM7_Global_Hardness_ev	3.8575
PM7_Global_Softness_ev	0.2592352559948153
PM7_Chemical_Potential_ev	-8.3175
PM7_Electronigativity_ev	8.3175
PM7_Back_Donation_Energy_ev	-0.964375
PM7_Electrophilicity_ev	8.967052009073234
OPENEYE_Name	[[(3,5-diamino-6-chloro-pyrazine-2-carbonyl)amino]-(dimethylamino)methylene]ammonium
SMILES	c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=[NH2+])N(C)C
Canonical_SMILES	CN(C(=[NH2])NC(=O)c1nc(Cl)c(nc1N)N)C
InChI	1/C8H12ClN7O/c1-16(2)8(12)15-7(17)3-5(10)14-6(11)4(9)13-3/h1-2H3,(H4,10,11,14)(H2,12,15,17)/p+1/fC8H13ClN7O/h15H,10-12H2/q+1
InChI_3D	1S/C8H13ClN7O/c1-16(2)8(12)15-7(17)3-5(10)14-6(11)4(9)13-3/h12H2,1-2H3,(H,15,17)(H4,10,11,14)
AuxInfo	1/1/N:7,8,1,4,2,3,5,6,17,12,13,11,9,10,14,15,16/E:(1,2)/F:m/E:m/rA:30nCCCCCCCCNNN+NNNNOClHHHHHHHHHHHHH/rB:d1;;s3;s1;;;;s1d4;s2d3;d6;s2;s3;s5s6;s6s7s8;d5;s4;s7;s7;s7;s8;s8;s8;s11;s12;s12;s13;s13;s14;s11;/rC: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;-.8761,4.5026,0;.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;-2.8569,4.0638,0;-2.3594,4.9313,0;-3.0419,4.7463,0;-1.1274,4.9349,0;-.6249,4.0703,0;-.4438,4.7538,0;-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;-2.601,1.9976,0;
Duplicates	ChEBI34467_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34467_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34467_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34467_s0_p7.sdf